Log file opened on Tue Aug 1 09:48:34 2017 Host: node0519 pid: 47502 rank ID: 0 number of ranks: 225 :-) GROMACS - gmx mdrun, 2016.3 (-: GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Magnus Lundborg Pieter Meulenhoff Erik Marklund Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2017, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2016.3 Executable: /soft/sl7/gen5-mic/gromacs/2016.3/bin/gmx_mpi Data prefix: /soft/sl7/gen5-mic/gromacs/2016.3 Working dir: /scratch/lategandupreezl/172.login.nvt_ncp_fix_npme Command line: gmx_mpi mdrun -v -ntomp 6 -npme 100 -deffnm nvt_ncp_fix_orient GROMACS version: 2016.3 Precision: single Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 32) GPU support: disabled SIMD instructions: AVX_512_KNL FFT library: Intel MKL RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-1.11.0 Tracing support: disabled Built on: Fri Apr 21 13:26:18 SAST 2017 Built by: root@node0524 [CMAKE] Build OS/arch: Linux 3.10.0-514.6.2.el7.x86_64 x86_64 Build CPU vendor: Intel Build CPU brand: Intel(R) Xeon Phi(TM) CPU 7250 @ 1.40GHz Build CPU family: 6 Model: 87 Stepping: 1 Build CPU features: aes apic avx avx2 avx512f avx512pf avx512er avx512cd clfsh cmov cx8 cx16 f16c fma htt lahf mmx msr nonstop_tsc pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /soft/sl7/gen5-mic/intel/2017/compilers_and_libraries/linux/mpi/intel64/bin/mpicc Intel 17.0.1.20161005 C compiler flags: -xMIC-AVX512 -mkl=sequential -mkl=parallel -axmic-avx512 -xmic-avx512 -O3 -ipo- -std=c99 -I/soft/sl7/gen5-mic/zlib/1.2.11/include -std=gnu99 -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias C++ compiler: /soft/sl7/gen5-mic/intel/2017/compilers_and_libraries/linux/mpi/intel64/bin/mpicxx Intel 17.0.1.20161005 C++ compiler flags: -xMIC-AVX512 -mkl=parallel -I/soft/sl7/gen5-mic/zlib/1.2.11/include -std=c++0x -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias Running on 5 nodes with total 340 cores, 1360 logical cores Cores per node: 68 Logical cores per node: 272 Hardware detected on host node0519 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon Phi(TM) CPU 7250 @ 1.40GHz Family: 6 Model: 87 Stepping: 1 Features: aes apic avx avx2 avx512f avx512pf avx512er avx512cd clfsh cmov cx8 cx16 f16c fma htt lahf mmx msr nonstop_tsc pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic SIMD instructions most likely to fit this hardware: AVX_512_KNL SIMD instructions selected at GROMACS compile time: AVX_512_KNL Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 68 136 204] [ 1 69 137 205] [ 2 70 138 206] [ 3 71 139 207] [ 4 72 140 208] [ 5 73 141 209] [ 6 74 142 210] [ 7 75 143 211] [ 8 76 144 212] [ 9 77 145 213] [ 10 78 146 214] [ 11 79 147 215] [ 12 80 148 216] [ 13 81 149 217] [ 14 82 150 218] [ 15 83 151 219] [ 16 84 152 220] [ 17 85 153 221] [ 18 86 154 222] [ 19 87 155 223] [ 20 88 156 224] [ 21 89 157 225] [ 22 90 158 226] [ 23 91 159 227] [ 24 92 160 228] [ 25 93 161 229] [ 26 94 162 230] [ 27 95 163 231] [ 28 96 164 232] [ 29 97 165 233] [ 30 98 166 234] [ 31 99 167 235] [ 32 100 168 236] [ 33 101 169 237] [ 34 102 170 238] [ 35 103 171 239] [ 36 104 172 240] [ 37 105 173 241] [ 38 106 174 242] [ 39 107 175 243] [ 40 108 176 244] [ 41 109 177 245] [ 42 110 178 246] [ 43 111 179 247] [ 44 112 180 248] [ 45 113 181 249] [ 46 114 182 250] [ 47 115 183 251] [ 48 116 184 252] [ 49 117 185 253] [ 50 118 186 254] [ 51 119 187 255] [ 52 120 188 256] [ 53 121 189 257] [ 54 122 190 258] [ 55 123 191 259] [ 56 124 192 260] [ 57 125 193 261] [ 58 126 194 262] [ 59 127 195 263] [ 60 128 196 264] [ 61 129 197 265] [ 62 130 198 266] [ 63 131 199 267] [ 64 132 200 268] [ 65 133 201 269] [ 66 134 202 270] [ 67 135 203 271] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 1000000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -1760551860 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 1000 nstvout = 1000 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 40 ns-type = Grid pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.906 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.8 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.8 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.16 fourier-nx = 120 fourier-ny = 120 fourier-nz = 120 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 implicit-solvent = No gb-algorithm = Still nstgbradii = 1 rgbradii = 1 gb-epsilon-solvent = 80 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 tcoupl = V-rescale nsttcouple = 40 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false E-x: n = 0 E-xt: n = 0 E-y: n = 0 E-yt: n = 0 E-z: n = 0 E-zt: n = 0 swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 39065.9 1.24679e+06 ref-t: 300 300 tau-t: 0.1 0.1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Initializing Domain Decomposition on 225 ranks Dynamic load balancing: auto Initial maximum inter charge-group distances: two-body bonded interactions: 0.416 nm, LJ-14, atoms 21262 21270 multi-body bonded interactions: 0.416 nm, Proper Dih., atoms 21262 21270 Minimum cell size due to bonded interactions: 0.458 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.218 nm Estimated maximum distance required for P-LINCS: 0.218 nm Using 100 separate PME ranks, per user request Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 125 cells with a minimum initial size of 0.572 nm The maximum allowed number of cells is: X 32 Y 32 Z 32 Domain decomposition grid 5 x 5 x 5, separate PME ranks 100 PME domain decomposition: 5 x 20 x 1 Interleaving PP and PME ranks This rank does only particle-particle work. Domain decomposition rank 0, coordinates 0 0 0 The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 3.75 nm Y 3.75 nm Z 3.75 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 0.906 nm two-body bonded interactions (-rdd) 0.906 nm multi-body bonded interactions (-rdd) 0.906 nm atoms separated by up to 5 constraints (-rcon) 3.746 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 0.906 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.24 Y 0.24 Z 0.24 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 0.906 nm two-body bonded interactions (-rdd) 0.906 nm multi-body bonded interactions (-rdd) 0.906 nm atoms separated by up to 5 constraints (-rcon) 0.906 nm Using two step summing over 5 groups of on average 25.0 ranks Using 225 MPI processes Using 6 OpenMP threads per MPI process Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.25613 nm for Ewald Cut-off's: NS: 0.906 Coulomb: 0.8 LJ: 0.8 Long Range LJ corr.: 3.0241e-04 System total charge: 0.000 Generated table with 953 data points for Ewald. Tabscale = 500 points/nm Generated table with 953 data points for LJ6. Tabscale = 500 points/nm Generated table with 953 data points for LJ12. Tabscale = 500 points/nm Generated table with 953 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 953 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 953 data points for 1-4 LJ12. Tabscale = 500 points/nm Potential shift: LJ r^-12: -1.455e+01 r^-6: -3.815e+00, Ewald -1.000e-05 Initialized non-bonded Ewald correction tables, spacing: 8.35e-04 size: 960 Using SIMD 4x8 non-bonded kernels Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Non-default thread affinity set probably by the OpenMP library, disabling internal thread affinity Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 12222 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms Intra-simulation communication will occur every 20 steps. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 634733 Atoms Atom distribution over 125 domains: av 5077 stddev 130 min 4886 max 5518 Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 0.00e+00 Initial temperature: 300.352 K Started mdrun on rank 0 Tue Aug 1 09:48:51 2017 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.09792e+03 1.97300e+04 6.87519e+04 8.12105e+02 2.38877e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.92177e+03 1.65438e+06 -1.51335e+05 -1.26700e+07 1.14524e+05 Position Rest. Potential Kinetic En. Total Energy Conserved En. 1.07787e-02 -1.09242e+07 1.60570e+06 -9.31850e+06 -9.31850e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00378e+02 -3.83383e+02 -4.14536e+03 4.53037e-06 DD step 39 load imb.: force 123.9% pme mesh/force 5.321 step 160: timed with pme grid 120 120 120, coulomb cutoff 0.800: 2230.2 M-cycles step 240: timed with pme grid 108 108 108, coulomb cutoff 0.867: 2405.1 M-cycles step 320: timed with pme grid 100 100 100, coulomb cutoff 0.936: 1719.8 M-cycles step 400: timed with pme grid 84 84 84, coulomb cutoff 1.115: 1074.5 M-cycles step 480: timed with pme grid 72 72 72, coulomb cutoff 1.301: 665.6 M-cycles step 560: timed with pme grid 64 64 64, coulomb cutoff 1.463: 999.5 M-cycles step 640: timed with pme grid 72 72 72, coulomb cutoff 1.301: 546.9 M-cycles step 720: timed with pme grid 80 80 80, coulomb cutoff 1.171: 623.6 M-cycles step 800: timed with pme grid 72 72 72, coulomb cutoff 1.301: 531.6 M-cycles step 880: timed with pme grid 80 80 80, coulomb cutoff 1.171: 456.2 M-cycles step 960: timed with pme grid 80 80 80, coulomb cutoff 1.171: 455.8 M-cycles optimal pme grid 80 80 80, coulomb cutoff 1.171 DD step 999 load imb.: force 58.7% pme mesh/force 1.047 Step Time 1000 2.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.61815e+04 6.25417e+04 7.71257e+04 2.83226e+03 2.70160e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.14164e+03 1.31827e+06 -1.51335e+05 -1.04325e+07 3.49471e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.39387e+03 -9.01943e+06 1.59995e+06 -7.41947e+06 -9.30041e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99304e+02 -3.83383e+02 -4.28832e+02 4.65273e-06 DD step 1999 load imb.: force 60.2% pme mesh/force 1.049 Step Time 2000 4.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.50112e+04 6.24605e+04 7.68130e+04 2.81101e+03 2.72405e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.71758e+03 1.30648e+06 -1.51335e+05 -1.04065e+07 3.48448e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71561e+03 -9.00671e+06 1.60285e+06 -7.40386e+06 -9.30041e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99846e+02 -3.83383e+02 -3.98502e+02 4.68914e-06 DD step 2999 load imb.: force 59.7% pme mesh/force 1.046 Step Time 3000 6.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.54451e+04 6.15440e+04 7.72098e+04 2.77337e+03 2.71699e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98419e+03 1.30489e+06 -1.51335e+05 -1.04047e+07 3.47562e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.32927e+03 -9.00698e+06 1.60415e+06 -7.40282e+06 -9.30036e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00089e+02 -3.83383e+02 -4.09819e+02 4.70217e-06 DD step 3999 load imb.: force 59.2% pme mesh/force 1.053 Step Time 4000 8.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.50840e+04 6.13618e+04 7.66221e+04 2.74019e+03 2.72171e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16403e+03 1.30173e+06 -1.51335e+05 -1.04002e+07 3.47567e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54808e+03 -9.00632e+06 1.60203e+06 -7.40429e+06 -9.30022e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99693e+02 -3.83383e+02 -4.74981e+02 4.65724e-06 DD step 4999 load imb.: force 59.3% pme mesh/force 1.546 Step Time 5000 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41609e+04 6.10358e+04 7.65711e+04 2.86427e+03 2.68440e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.71408e+03 1.29369e+06 -1.51335e+05 -1.03896e+07 3.46180e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70700e+03 -9.00477e+06 1.60620e+06 -7.39857e+06 -9.30039e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00473e+02 -3.83383e+02 -5.51749e+02 4.67100e-06 DD step 5999 load imb.: force 60.8% pme mesh/force 1.920 Step Time 6000 12.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.45245e+04 6.06495e+04 7.61936e+04 2.68107e+03 2.68610e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.67506e+03 1.30016e+06 -1.51335e+05 -1.03987e+07 3.46625e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75864e+03 -9.00888e+06 1.60187e+06 -7.40701e+06 -9.30030e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99662e+02 -3.83383e+02 -4.83137e+02 4.61868e-06 DD step 6999 load imb.: force 59.4% pme mesh/force 1.039 Step Time 7000 14.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43962e+04 5.99695e+04 7.65209e+04 2.83505e+03 2.70803e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30659e+03 1.30003e+06 -1.51335e+05 -1.03993e+07 3.46398e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82852e+03 -9.00907e+06 1.60543e+06 -7.40365e+06 -9.30028e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00328e+02 -3.83383e+02 -4.74659e+02 4.64890e-06 DD step 7999 load imb.: force 57.6% pme mesh/force 1.491 Step Time 8000 16.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.46138e+04 6.04255e+04 7.63838e+04 2.73696e+03 2.70772e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35905e+03 1.29551e+06 -1.51335e+05 -1.03905e+07 3.45267e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80956e+03 -9.00436e+06 1.60044e+06 -7.40392e+06 -9.30028e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99395e+02 -3.83383e+02 -4.50537e+02 4.69034e-06 DD step 8999 load imb.: force 58.5% pme mesh/force 2.098 Step Time 9000 18.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43099e+04 6.07964e+04 7.60564e+04 2.77329e+03 2.69960e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26331e+03 1.30042e+06 -1.51335e+05 -1.03926e+07 3.50127e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66753e+03 -9.00160e+06 1.60699e+06 -7.39461e+06 -9.30028e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00620e+02 -3.83383e+02 -4.21401e+02 4.61956e-06 DD step 9999 load imb.: force 58.7% pme mesh/force 1.034 Step Time 10000 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40742e+04 5.99176e+04 7.60242e+04 2.81971e+03 2.69378e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50896e+03 1.29939e+06 -1.51335e+05 -1.03951e+07 3.49043e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68375e+03 -9.00616e+06 1.60306e+06 -7.40310e+06 -9.30022e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99885e+02 -3.83383e+02 -3.79149e+02 4.63018e-06 DD step 10999 load imb.: force 58.3% pme mesh/force 1.039 Step Time 11000 22.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44240e+04 5.98146e+04 7.64746e+04 2.76899e+03 2.70073e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28838e+03 1.30004e+06 -1.51335e+05 -1.03919e+07 3.48359e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47842e+03 -9.00208e+06 1.60381e+06 -7.39827e+06 -9.30018e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00025e+02 -3.83383e+02 -4.30755e+02 4.51799e-06 DD step 11999 load imb.: force 61.6% pme mesh/force 1.051 Step Time 12000 24.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44665e+04 6.05385e+04 7.61604e+04 2.75094e+03 2.68932e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16056e+03 1.29799e+06 -1.51335e+05 -1.03901e+07 3.47967e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47887e+03 -9.00224e+06 1.60361e+06 -7.39863e+06 -9.30010e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99987e+02 -3.83383e+02 -6.74920e+02 4.63838e-06 DD step 12999 load imb.: force 61.9% pme mesh/force 1.140 Step Time 13000 26.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41204e+04 6.00014e+04 7.62457e+04 2.66105e+03 2.70146e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41990e+03 1.29826e+06 -1.51335e+05 -1.03917e+07 3.46107e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53742e+03 -9.00420e+06 1.60510e+06 -7.39910e+06 -9.30020e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00267e+02 -3.83383e+02 -4.87960e+02 4.66050e-06 DD step 13999 load imb.: force 62.0% pme mesh/force 1.942 Step Time 14000 28.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44041e+04 6.04424e+04 7.63768e+04 2.68884e+03 2.69769e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26661e+03 1.30091e+06 -1.51335e+05 -1.03935e+07 3.49528e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66626e+03 -9.00214e+06 1.60224e+06 -7.39990e+06 -9.30005e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99732e+02 -3.83383e+02 -5.52402e+02 4.64456e-06 DD step 14999 load imb.: force 61.2% pme mesh/force 1.346 Step Time 15000 30.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39821e+04 5.98062e+04 7.62578e+04 2.77892e+03 2.70829e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.76576e+03 1.29788e+06 -1.51335e+05 -1.03917e+07 3.45269e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69913e+03 -9.00524e+06 1.60254e+06 -7.40270e+06 -9.30018e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99788e+02 -3.83383e+02 -4.15804e+02 4.59189e-06 DD step 15999 load imb.: force 60.8% pme mesh/force 1.030 Step Time 16000 32.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38992e+04 5.95598e+04 7.60518e+04 2.75176e+03 2.70993e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30653e+03 1.29119e+06 -1.51335e+05 -1.03859e+07 3.47052e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57987e+03 -9.00604e+06 1.60120e+06 -7.40484e+06 -9.30012e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99537e+02 -3.83383e+02 -4.03990e+02 4.58618e-06 DD step 16999 load imb.: force 59.4% pme mesh/force 1.363 Step Time 17000 34.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35665e+04 5.94107e+04 7.61298e+04 2.69831e+03 2.71016e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.99990e+03 1.30083e+06 -1.51335e+05 -1.03984e+07 3.45831e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61513e+03 -9.00876e+06 1.60451e+06 -7.40425e+06 -9.30003e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00157e+02 -3.83383e+02 -4.65519e+02 4.67130e-06 DD step 17999 load imb.: force 62.3% pme mesh/force 1.965 Step Time 18000 36.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37922e+04 5.96621e+04 7.60583e+04 2.79128e+03 2.69370e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20161e+03 1.30044e+06 -1.51335e+05 -1.03999e+07 3.44938e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80339e+03 -9.01111e+06 1.60344e+06 -7.40766e+06 -9.30003e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99957e+02 -3.83383e+02 -5.40712e+02 4.58321e-06 DD step 18999 load imb.: force 61.0% pme mesh/force 1.042 Step Time 19000 38.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41908e+04 5.91300e+04 7.60313e+04 2.66583e+03 2.71513e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32365e+03 1.29586e+06 -1.51335e+05 -1.03918e+07 3.48288e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.85142e+03 -9.00710e+06 1.60251e+06 -7.40459e+06 -9.29997e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99781e+02 -3.83383e+02 -5.85751e+02 4.58439e-06 DD step 19999 load imb.: force 61.7% pme mesh/force 1.037 Step Time 20000 40.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32708e+04 5.91834e+04 7.59001e+04 2.75732e+03 2.72686e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.89590e+03 1.29984e+06 -1.51335e+05 -1.03985e+07 3.45562e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54185e+03 -9.01065e+06 1.60225e+06 -7.40840e+06 -9.29997e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99733e+02 -3.83383e+02 -3.90334e+02 4.58370e-06 DD step 20999 load imb.: force 61.8% pme mesh/force 1.047 Step Time 21000 42.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37632e+04 5.93257e+04 7.63312e+04 2.72071e+03 2.70173e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95114e+03 1.29905e+06 -1.51335e+05 -1.03975e+07 3.48959e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63860e+03 -9.01014e+06 1.60069e+06 -7.40945e+06 -9.29997e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99442e+02 -3.83383e+02 -4.16844e+02 4.58544e-06 DD step 21999 load imb.: force 60.0% pme mesh/force 2.398 Step Time 22000 44.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41765e+04 5.96822e+04 7.60685e+04 2.73633e+03 2.70189e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.73177e+03 1.29628e+06 -1.51335e+05 -1.03908e+07 3.44858e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49561e+03 -9.00647e+06 1.60360e+06 -7.40287e+06 -9.29991e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99987e+02 -3.83383e+02 -6.41225e+02 4.59072e-06 DD step 22999 load imb.: force 59.5% pme mesh/force 1.134 Step Time 23000 46.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37854e+04 6.03126e+04 7.58227e+04 2.72567e+03 2.70874e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98127e+03 1.29852e+06 -1.51335e+05 -1.03980e+07 3.42436e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60636e+03 -9.01126e+06 1.60580e+06 -7.40547e+06 -9.29992e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00397e+02 -3.83383e+02 -6.23908e+02 4.65522e-06 DD step 23999 load imb.: force 61.3% pme mesh/force 2.075 Step Time 24000 48.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35415e+04 5.98840e+04 7.61132e+04 2.67321e+03 2.71384e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25290e+03 1.30277e+06 -1.51335e+05 -1.03988e+07 3.48280e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68894e+03 -9.00725e+06 1.60652e+06 -7.40074e+06 -9.29989e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00532e+02 -3.83383e+02 -4.01494e+02 4.54160e-06 DD step 24999 load imb.: force 60.5% pme mesh/force 1.931 Step Time 25000 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35849e+04 5.92865e+04 7.61424e+04 2.66471e+03 2.67588e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46260e+03 1.29221e+06 -1.51335e+05 -1.03864e+07 3.46140e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52114e+03 -9.00653e+06 1.60420e+06 -7.40233e+06 -9.29990e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00099e+02 -3.83383e+02 -6.82641e+02 4.56893e-06 DD step 25999 load imb.: force 58.8% pme mesh/force 1.589 Step Time 26000 52.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39211e+04 5.94683e+04 7.61842e+04 2.70370e+03 2.70689e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56026e+03 1.29862e+06 -1.51335e+05 -1.03950e+07 3.43181e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47368e+03 -9.00800e+06 1.60469e+06 -7.40332e+06 -9.29980e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00189e+02 -3.83383e+02 -4.05549e+02 4.59796e-06 DD step 26999 load imb.: force 61.0% pme mesh/force 1.040 Step Time 27000 54.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39283e+04 5.96953e+04 7.61967e+04 2.70203e+03 2.68597e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95980e+03 1.29640e+06 -1.51335e+05 -1.03889e+07 3.44687e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79393e+03 -9.00421e+06 1.60139e+06 -7.40282e+06 -9.29980e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99573e+02 -3.83383e+02 -5.99435e+02 4.70635e-06 DD step 27999 load imb.: force 60.5% pme mesh/force 1.976 Step Time 28000 56.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41215e+04 5.97572e+04 7.61206e+04 2.73509e+03 2.69249e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64069e+03 1.30157e+06 -1.51335e+05 -1.03992e+07 3.45648e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65119e+03 -9.00843e+06 1.60246e+06 -7.40596e+06 -9.29974e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99774e+02 -3.83383e+02 -4.77260e+02 4.56968e-06 DD step 28999 load imb.: force 60.8% pme mesh/force 1.058 Step Time 29000 58.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34940e+04 6.01606e+04 7.60337e+04 2.72001e+03 2.70294e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13877e+03 1.29625e+06 -1.51335e+05 -1.03926e+07 3.44171e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53268e+03 -9.00818e+06 1.60374e+06 -7.40444e+06 -9.29970e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00012e+02 -3.83383e+02 -5.06380e+02 4.62171e-06 DD step 29999 load imb.: force 60.6% pme mesh/force 2.347 Step Time 30000 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39128e+04 5.98044e+04 7.59339e+04 2.75523e+03 2.72445e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.76654e+03 1.29931e+06 -1.51335e+05 -1.03948e+07 3.47060e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57136e+03 -9.00612e+06 1.60281e+06 -7.40330e+06 -9.29967e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99839e+02 -3.83383e+02 -4.88835e+02 4.61524e-06 DD step 30999 load imb.: force 60.3% pme mesh/force 1.351 Step Time 31000 62.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41531e+04 5.91940e+04 7.63504e+04 2.64700e+03 2.71279e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24428e+03 1.30317e+06 -1.51335e+05 -1.04041e+07 3.46527e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51094e+03 -9.01238e+06 1.60392e+06 -7.40847e+06 -9.29968e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00045e+02 -3.83383e+02 -2.95154e+02 4.57428e-06 DD step 31999 load imb.: force 60.8% pme mesh/force 1.591 Step Time 32000 64.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38657e+04 5.92614e+04 7.60519e+04 2.77474e+03 2.70337e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20633e+03 1.30028e+06 -1.51335e+05 -1.03949e+07 3.46127e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60605e+03 -9.00652e+06 1.60028e+06 -7.40624e+06 -9.29969e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99365e+02 -3.83383e+02 -5.10666e+02 4.71893e-06 DD step 32999 load imb.: force 61.1% pme mesh/force 1.476 Step Time 33000 66.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36798e+04 5.94943e+04 7.61636e+04 2.81549e+03 2.69858e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.67094e+03 1.29970e+06 -1.51335e+05 -1.03935e+07 3.47722e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70458e+03 -9.00489e+06 1.60340e+06 -7.40149e+06 -9.29968e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99949e+02 -3.83383e+02 -5.21930e+02 4.61801e-06 DD step 33999 load imb.: force 61.4% pme mesh/force 1.482 Step Time 34000 68.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43997e+04 6.00540e+04 7.59602e+04 2.54040e+03 2.68165e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.81433e+03 1.29959e+06 -1.51335e+05 -1.03912e+07 3.46917e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74303e+03 -9.00289e+06 1.60383e+06 -7.39907e+06 -9.29950e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00028e+02 -3.83383e+02 -4.40791e+02 4.55117e-06 DD step 34999 load imb.: force 60.7% pme mesh/force 1.131 Step Time 35000 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37594e+04 5.94497e+04 7.61644e+04 2.72780e+03 2.69572e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.29407e+03 1.29581e+06 -1.51335e+05 -1.03863e+07 3.47116e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64171e+03 -9.00216e+06 1.60245e+06 -7.39971e+06 -9.29961e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99771e+02 -3.83383e+02 -3.53062e+02 4.61380e-06 DD step 35999 load imb.: force 61.1% pme mesh/force 1.129 Step Time 36000 72.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44348e+04 5.91937e+04 7.60665e+04 2.65720e+03 2.68521e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11893e+03 1.30188e+06 -1.51335e+05 -1.03966e+07 3.44709e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.95215e+03 -9.00632e+06 1.60529e+06 -7.40103e+06 -9.29953e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00302e+02 -3.83383e+02 -5.50978e+02 4.66121e-06 DD step 36999 load imb.: force 63.2% pme mesh/force 1.034 Step Time 37000 74.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37673e+04 5.97537e+04 7.60952e+04 2.61167e+03 2.70747e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52335e+03 1.29763e+06 -1.51335e+05 -1.03952e+07 3.46367e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67730e+03 -9.00875e+06 1.60601e+06 -7.40275e+06 -9.29950e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00436e+02 -3.83383e+02 -5.40311e+02 4.61183e-06 DD step 37999 load imb.: force 61.3% pme mesh/force 1.064 Step Time 38000 76.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36160e+04 5.94904e+04 7.59931e+04 2.64901e+03 2.73036e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05063e+03 1.28811e+06 -1.51335e+05 -1.03807e+07 3.45481e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74173e+03 -9.00454e+06 1.60558e+06 -7.39895e+06 -9.29961e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00357e+02 -3.83383e+02 -5.52646e+02 4.64254e-06 DD step 38999 load imb.: force 63.6% pme mesh/force 1.034 Step Time 39000 78.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42667e+04 5.94492e+04 7.61591e+04 2.68869e+03 2.69684e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.49349e+03 1.30324e+06 -1.51335e+05 -1.04007e+07 3.44950e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73175e+03 -9.00951e+06 1.60097e+06 -7.40854e+06 -9.29947e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99494e+02 -3.83383e+02 -4.34100e+02 4.61508e-06 DD step 39999 load imb.: force 62.4% pme mesh/force 2.964 Step Time 40000 80.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40021e+04 6.00528e+04 7.58633e+04 2.69877e+03 2.71795e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28610e+03 1.29879e+06 -1.51335e+05 -1.03940e+07 3.49943e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60215e+03 -9.00590e+06 1.60400e+06 -7.40190e+06 -9.29939e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00060e+02 -3.83383e+02 -3.77920e+02 4.63557e-06 DD step 40999 load imb.: force 62.1% pme mesh/force 1.967 Step Time 41000 82.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36829e+04 5.95716e+04 7.63745e+04 2.72853e+03 2.67868e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11847e+03 1.29565e+06 -1.51335e+05 -1.03908e+07 3.49594e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51507e+03 -9.00675e+06 1.60411e+06 -7.40264e+06 -9.29942e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00082e+02 -3.83383e+02 -5.74674e+02 4.53892e-06 DD step 41999 load imb.: force 61.5% pme mesh/force 1.112 Step Time 42000 84.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39037e+04 5.88079e+04 7.61407e+04 2.75994e+03 2.69983e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03824e+03 1.29907e+06 -1.51335e+05 -1.03992e+07 3.47875e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58489e+03 -9.01244e+06 1.60029e+06 -7.41216e+06 -9.29942e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99366e+02 -3.83383e+02 -5.69834e+02 4.65171e-06 DD step 42999 load imb.: force 61.6% pme mesh/force 1.505 Step Time 43000 86.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34145e+04 5.92114e+04 7.61799e+04 2.67033e+03 2.72141e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.36193e+03 1.29814e+06 -1.51335e+05 -1.03901e+07 3.48378e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73810e+03 -9.00366e+06 1.60365e+06 -7.40000e+06 -9.29940e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99996e+02 -3.83383e+02 -4.38855e+02 4.56290e-06 Writing checkpoint, step 43720 at Tue Aug 1 10:03:52 2017 DD step 43999 load imb.: force 60.0% pme mesh/force 1.537 Step Time 44000 88.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35039e+04 5.91293e+04 7.59224e+04 2.72577e+03 2.70970e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.02357e+04 1.29730e+06 -1.51335e+05 -1.03947e+07 3.46318e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64200e+03 -9.00889e+06 1.60296e+06 -7.40593e+06 -9.29936e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99866e+02 -3.83383e+02 -4.64449e+02 4.56487e-06 DD step 44999 load imb.: force 61.8% pme mesh/force 1.375 Step Time 45000 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37900e+04 5.88828e+04 7.59929e+04 2.61971e+03 2.68800e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.91210e+03 1.30052e+06 -1.51335e+05 -1.03959e+07 3.46024e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59668e+03 -9.00746e+06 1.60593e+06 -7.40153e+06 -9.29935e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00421e+02 -3.83383e+02 -4.74630e+02 4.49783e-06 DD step 45999 load imb.: force 60.4% pme mesh/force 1.052 Step Time 46000 92.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38793e+04 5.90911e+04 7.61729e+04 2.74900e+03 2.68474e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03945e+03 1.29516e+06 -1.51335e+05 -1.03900e+07 3.44350e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84007e+03 -9.00715e+06 1.60252e+06 -7.40463e+06 -9.29935e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99784e+02 -3.83383e+02 -5.12164e+02 4.57293e-06 DD step 46999 load imb.: force 61.9% pme mesh/force 1.037 Step Time 47000 94.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43834e+04 5.88130e+04 7.60318e+04 2.85377e+03 2.67701e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.97504e+03 1.29763e+06 -1.51335e+05 -1.03856e+07 3.48380e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.98802e+03 -8.99962e+06 1.60845e+06 -7.39117e+06 -9.29930e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00893e+02 -3.83383e+02 -4.97165e+02 4.64972e-06 DD step 47999 load imb.: force 60.6% pme mesh/force 1.041 Step Time 48000 96.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34789e+04 5.91612e+04 7.58459e+04 2.79771e+03 2.69670e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.78477e+03 1.29947e+06 -1.51335e+05 -1.03989e+07 3.47614e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61685e+03 -9.01134e+06 1.60240e+06 -7.40895e+06 -9.29924e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99761e+02 -3.83383e+02 -5.55209e+02 4.55818e-06 DD step 48999 load imb.: force 62.1% pme mesh/force 1.075 Step Time 49000 98.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37038e+04 5.94373e+04 7.61453e+04 2.69283e+03 2.70708e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07777e+03 1.30070e+06 -1.51335e+05 -1.03946e+07 3.44434e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75763e+03 -9.00591e+06 1.60378e+06 -7.40214e+06 -9.29925e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00019e+02 -3.83383e+02 -4.00624e+02 4.64817e-06 DD step 49999 load imb.: force 63.0% pme mesh/force 1.204 Step Time 50000 100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35503e+04 6.01033e+04 7.58740e+04 2.69706e+03 2.69739e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20898e+03 1.29760e+06 -1.51335e+05 -1.03925e+07 3.45522e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50605e+03 -9.00672e+06 1.60444e+06 -7.40228e+06 -9.29919e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00144e+02 -3.83383e+02 -5.23480e+02 4.58085e-06 DD step 50999 load imb.: force 62.0% pme mesh/force 1.941 Step Time 51000 102.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38994e+04 6.01368e+04 7.58732e+04 2.65590e+03 2.69487e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.50200e+03 1.29891e+06 -1.51335e+05 -1.03900e+07 3.46895e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75184e+03 -9.00292e+06 1.60181e+06 -7.40112e+06 -9.29912e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99651e+02 -3.83383e+02 -5.11239e+02 4.56573e-06 DD step 51999 load imb.: force 62.4% pme mesh/force 1.039 Step Time 52000 104.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40811e+04 5.89934e+04 7.60696e+04 2.77817e+03 2.71086e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44921e+03 1.30195e+06 -1.51335e+05 -1.03951e+07 3.45992e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72177e+03 -9.00464e+06 1.60036e+06 -7.40428e+06 -9.29908e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99381e+02 -3.83383e+02 -4.10645e+02 4.58492e-06 DD step 52999 load imb.: force 62.5% pme mesh/force 1.470 Step Time 53000 106.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37911e+04 6.03334e+04 7.61728e+04 2.67633e+03 2.70370e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.87171e+03 1.29772e+06 -1.51335e+05 -1.03922e+07 3.48440e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68315e+03 -9.00545e+06 1.60664e+06 -7.39881e+06 -9.29907e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00555e+02 -3.83383e+02 -4.85576e+02 4.63306e-06 DD step 53999 load imb.: force 60.3% pme mesh/force 1.049 Step Time 54000 108.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37486e+04 5.99165e+04 7.60517e+04 2.74562e+03 2.71355e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08231e+03 1.29678e+06 -1.51335e+05 -1.03901e+07 3.43812e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50295e+03 -9.00513e+06 1.60392e+06 -7.40121e+06 -9.29903e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00045e+02 -3.83383e+02 -4.68788e+02 4.69889e-06 DD step 54999 load imb.: force 61.1% pme mesh/force 1.127 Step Time 55000 110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36893e+04 6.02809e+04 7.64063e+04 2.73550e+03 2.68646e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.97987e+03 1.29953e+06 -1.51335e+05 -1.03910e+07 3.48349e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63120e+03 -9.00241e+06 1.60584e+06 -7.39657e+06 -9.29900e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00406e+02 -3.83383e+02 -5.06210e+02 4.60407e-06 DD step 55999 load imb.: force 59.5% pme mesh/force 1.641 Step Time 56000 112.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39537e+04 5.97098e+04 7.62651e+04 2.75246e+03 2.71317e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22082e+03 1.29684e+06 -1.51335e+05 -1.03874e+07 3.48601e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65083e+03 -9.00135e+06 1.60205e+06 -7.39930e+06 -9.29893e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99697e+02 -3.83383e+02 -4.90431e+02 4.58473e-06 DD step 56999 load imb.: force 61.3% pme mesh/force 1.580 Step Time 57000 114.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37312e+04 5.91994e+04 7.58290e+04 2.70878e+03 2.71162e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.67614e+03 1.29763e+06 -1.51335e+05 -1.03912e+07 3.43099e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50220e+03 -9.00587e+06 1.60303e+06 -7.40284e+06 -9.29898e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99879e+02 -3.83383e+02 -4.00020e+02 4.55913e-06 DD step 57999 load imb.: force 61.6% pme mesh/force 1.039 Step Time 58000 116.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39369e+04 5.99420e+04 7.59960e+04 2.68984e+03 2.70359e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50102e+03 1.29827e+06 -1.51335e+05 -1.03939e+07 3.46079e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64610e+03 -9.00664e+06 1.60581e+06 -7.40083e+06 -9.29896e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00400e+02 -3.83383e+02 -4.93863e+02 4.60041e-06 DD step 58999 load imb.: force 61.4% pme mesh/force 1.647 Step Time 59000 118.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37882e+04 6.03782e+04 7.59012e+04 2.76419e+03 2.71231e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.86999e+03 1.29483e+06 -1.51335e+05 -1.03870e+07 3.48691e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.39914e+03 -9.00345e+06 1.60708e+06 -7.39637e+06 -9.29892e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00638e+02 -3.83383e+02 -4.50447e+02 4.62439e-06 DD step 59999 load imb.: force 61.9% pme mesh/force 1.904 Step Time 60000 120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38724e+04 5.93231e+04 7.58291e+04 2.77855e+03 2.69490e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21421e+03 1.30022e+06 -1.51335e+05 -1.03946e+07 3.48346e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58480e+03 -9.00632e+06 1.60442e+06 -7.40190e+06 -9.29895e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00140e+02 -3.83383e+02 -4.22833e+02 4.56216e-06 DD step 60999 load imb.: force 60.1% pme mesh/force 1.964 Step Time 61000 122.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38332e+04 5.89451e+04 7.63138e+04 2.72392e+03 2.70139e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.00628e+03 1.29496e+06 -1.51335e+05 -1.03857e+07 3.48111e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64903e+03 -9.00274e+06 1.60646e+06 -7.39629e+06 -9.29888e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00520e+02 -3.83383e+02 -3.72062e+02 4.65218e-06 DD step 61999 load imb.: force 60.4% pme mesh/force 1.480 Step Time 62000 124.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36252e+04 5.99578e+04 7.58394e+04 2.70575e+03 2.68756e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00159e+04 1.29932e+06 -1.51335e+05 -1.03941e+07 3.45523e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52845e+03 -9.00601e+06 1.60453e+06 -7.40148e+06 -9.29880e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00161e+02 -3.83383e+02 -5.49989e+02 4.66326e-06 DD step 62999 load imb.: force 60.1% pme mesh/force 1.076 Step Time 63000 126.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39867e+04 5.93949e+04 7.62127e+04 2.68314e+03 2.71657e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.60678e+03 1.29700e+06 -1.51335e+05 -1.03917e+07 3.48493e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67000e+03 -9.00543e+06 1.60673e+06 -7.39870e+06 -9.29887e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00572e+02 -3.83383e+02 -5.58547e+02 4.63047e-06 DD step 63999 load imb.: force 61.1% pme mesh/force 1.940 Step Time 64000 128.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39867e+04 5.95397e+04 7.60810e+04 2.65744e+03 2.70398e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05102e+03 1.30015e+06 -1.51335e+05 -1.03944e+07 3.45081e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54669e+03 -9.00619e+06 1.59930e+06 -7.40690e+06 -9.29869e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99181e+02 -3.83383e+02 -5.21676e+02 4.59567e-06 DD step 64999 load imb.: force 60.1% pme mesh/force 1.037 Step Time 65000 130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38296e+04 5.97942e+04 7.59712e+04 2.72790e+03 2.72892e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.61228e+03 1.30383e+06 -1.51335e+05 -1.03965e+07 3.46771e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70243e+03 -9.00344e+06 1.60339e+06 -7.40005e+06 -9.29874e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99947e+02 -3.83383e+02 -5.31980e+02 4.60871e-06 DD step 65999 load imb.: force 60.6% pme mesh/force 1.215 Step Time 66000 132.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35872e+04 5.95302e+04 7.60924e+04 2.75365e+03 2.69024e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.71117e+03 1.29786e+06 -1.51335e+05 -1.03908e+07 3.43738e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73083e+03 -9.00458e+06 1.60349e+06 -7.40109e+06 -9.29872e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99965e+02 -3.83383e+02 -5.83418e+02 4.60342e-06 DD step 66999 load imb.: force 62.4% pme mesh/force 1.049 Step Time 67000 134.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37481e+04 5.92749e+04 7.64721e+04 2.68728e+03 2.68604e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52596e+03 1.30134e+06 -1.51335e+05 -1.03947e+07 3.48223e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87717e+03 -9.00446e+06 1.60174e+06 -7.40272e+06 -9.29870e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99639e+02 -3.83383e+02 -5.31159e+02 4.62137e-06 DD step 67999 load imb.: force 61.2% pme mesh/force 1.069 Step Time 68000 136.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37048e+04 5.99246e+04 7.59454e+04 2.67375e+03 2.71262e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06751e+03 1.29673e+06 -1.51335e+05 -1.03910e+07 3.45942e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86217e+03 -9.00570e+06 1.60651e+06 -7.39918e+06 -9.29866e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00531e+02 -3.83383e+02 -4.25196e+02 4.61617e-06 DD step 68999 load imb.: force 60.7% pme mesh/force 1.914 Step Time 69000 138.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36048e+04 5.99053e+04 7.59732e+04 2.67114e+03 2.69026e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45832e+03 1.30003e+06 -1.51335e+05 -1.03903e+07 3.46069e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68465e+03 -9.00181e+06 1.60287e+06 -7.39894e+06 -9.29862e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99850e+02 -3.83383e+02 -3.90048e+02 4.61464e-06 DD step 69999 load imb.: force 61.9% pme mesh/force 1.075 Step Time 70000 140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40818e+04 5.91086e+04 7.58112e+04 2.75458e+03 2.71515e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00006e+04 1.29723e+06 -1.51335e+05 -1.03852e+07 3.46771e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86586e+03 -8.99882e+06 1.60598e+06 -7.39284e+06 -9.29865e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00431e+02 -3.83383e+02 -4.64090e+02 4.62590e-06 DD step 70999 load imb.: force 61.6% pme mesh/force 2.019 Step Time 71000 142.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36645e+04 5.93781e+04 7.62217e+04 2.75491e+03 2.67479e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51750e+03 1.29516e+06 -1.51335e+05 -1.03870e+07 3.48574e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73143e+03 -9.00334e+06 1.60474e+06 -7.39860e+06 -9.29857e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00200e+02 -3.83383e+02 -4.13295e+02 4.60251e-06 DD step 71999 load imb.: force 60.6% pme mesh/force 1.117 Step Time 72000 144.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33663e+04 5.93737e+04 7.60603e+04 2.75736e+03 2.71387e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06403e+03 1.29958e+06 -1.51335e+05 -1.03947e+07 3.46239e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74531e+03 -9.00728e+06 1.59882e+06 -7.40846e+06 -9.29853e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99092e+02 -3.83383e+02 -4.19125e+02 4.58434e-06 DD step 72999 load imb.: force 59.6% pme mesh/force 1.117 Step Time 73000 146.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37835e+04 5.86831e+04 7.59406e+04 2.64038e+03 2.70531e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.71841e+03 1.29814e+06 -1.51335e+05 -1.03923e+07 3.48812e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50049e+03 -9.00628e+06 1.59934e+06 -7.40694e+06 -9.29854e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99190e+02 -3.83383e+02 -5.02926e+02 4.63598e-06 DD step 73999 load imb.: force 61.3% pme mesh/force 1.037 Step Time 74000 148.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39954e+04 5.97568e+04 7.58484e+04 2.74638e+03 2.70056e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.93055e+03 1.30778e+06 -1.51335e+05 -1.04014e+07 3.44302e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54350e+03 -9.00575e+06 1.60441e+06 -7.40134e+06 -9.29847e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00138e+02 -3.83383e+02 -2.25751e+02 4.60006e-06 DD step 74999 load imb.: force 59.7% pme mesh/force 1.063 Step Time 75000 150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39430e+04 6.01252e+04 7.62755e+04 2.60813e+03 2.71410e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99719e+03 1.30337e+06 -1.51335e+05 -1.03976e+07 3.47509e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67501e+03 -9.00504e+06 1.60637e+06 -7.39867e+06 -9.29851e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00504e+02 -3.83383e+02 -4.88180e+02 4.68269e-06 DD step 75999 load imb.: force 61.7% pme mesh/force 1.493 Step Time 76000 152.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39163e+04 5.93455e+04 7.61084e+04 2.74478e+03 2.71247e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23080e+03 1.29824e+06 -1.51335e+05 -1.03890e+07 3.45699e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74039e+03 -9.00232e+06 1.60143e+06 -7.40090e+06 -9.29843e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99580e+02 -3.83383e+02 -6.00844e+02 4.57454e-06 DD step 76999 load imb.: force 61.1% pme mesh/force 1.051 Step Time 77000 154.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38366e+04 5.90545e+04 7.57890e+04 2.81761e+03 2.69670e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.02670e+03 1.29484e+06 -1.51335e+05 -1.03895e+07 3.47503e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70327e+03 -9.00701e+06 1.60541e+06 -7.40160e+06 -9.29853e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00324e+02 -3.83383e+02 -5.15122e+02 4.64508e-06 DD step 77999 load imb.: force 62.2% pme mesh/force 1.990 Step Time 78000 156.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36266e+04 5.91835e+04 7.63799e+04 2.64906e+03 2.68817e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38883e+03 1.29876e+06 -1.51335e+05 -1.03945e+07 3.47634e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77229e+03 -9.00747e+06 1.60658e+06 -7.40089e+06 -9.29846e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00544e+02 -3.83383e+02 -5.25425e+02 4.63065e-06 DD step 78999 load imb.: force 62.7% pme mesh/force 1.053 Step Time 79000 158.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41819e+04 5.95520e+04 7.60178e+04 2.81107e+03 2.70663e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56530e+03 1.29781e+06 -1.51335e+05 -1.03890e+07 3.46564e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67968e+03 -9.00198e+06 1.60372e+06 -7.39826e+06 -9.29836e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00009e+02 -3.83383e+02 -3.52651e+02 4.62862e-06 DD step 79999 load imb.: force 61.4% pme mesh/force 1.480 Step Time 80000 160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37077e+04 5.89412e+04 7.62131e+04 2.71921e+03 2.69071e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00201e+04 1.29656e+06 -1.51335e+05 -1.03893e+07 3.43205e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65151e+03 -9.00462e+06 1.60355e+06 -7.40108e+06 -9.29838e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99976e+02 -3.83383e+02 -3.62558e+02 4.59482e-06 DD step 80999 load imb.: force 60.9% pme mesh/force 1.072 Step Time 81000 162.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35718e+04 5.95047e+04 7.59350e+04 2.75979e+03 2.69954e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.58130e+03 1.29706e+06 -1.51335e+05 -1.03876e+07 3.43847e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66189e+03 -9.00252e+06 1.60233e+06 -7.40019e+06 -9.29836e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99748e+02 -3.83383e+02 -5.53904e+02 4.62192e-06 DD step 81999 load imb.: force 62.4% pme mesh/force 1.938 Step Time 82000 164.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38441e+04 5.96194e+04 7.60594e+04 2.73336e+03 2.69080e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18990e+03 1.30321e+06 -1.51335e+05 -1.03908e+07 3.49329e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54825e+03 -8.99906e+06 1.59880e+06 -7.40026e+06 -9.29825e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99089e+02 -3.83383e+02 -2.96368e+02 4.65945e-06 DD step 82999 load imb.: force 61.0% pme mesh/force 1.212 Step Time 83000 166.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38221e+04 5.89837e+04 7.59364e+04 2.71114e+03 2.71576e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13648e+03 1.29770e+06 -1.51335e+05 -1.03916e+07 3.43934e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65978e+03 -9.00648e+06 1.59952e+06 -7.40695e+06 -9.29834e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99224e+02 -3.83383e+02 -3.48467e+02 4.56843e-06 DD step 83999 load imb.: force 60.6% pme mesh/force 1.363 Step Time 84000 168.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38967e+04 5.94558e+04 7.60096e+04 2.59989e+03 2.71563e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.70493e+03 1.29792e+06 -1.51335e+05 -1.03956e+07 3.47492e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74392e+03 -9.00970e+06 1.60266e+06 -7.40704e+06 -9.29826e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99810e+02 -3.83383e+02 -5.31074e+02 4.66898e-06 DD step 84999 load imb.: force 62.6% pme mesh/force 1.056 Step Time 85000 170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38730e+04 5.96543e+04 7.60709e+04 2.64482e+03 2.69322e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16674e+03 1.29692e+06 -1.51335e+05 -1.03912e+07 3.45472e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62971e+03 -9.00610e+06 1.60145e+06 -7.40465e+06 -9.29817e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99585e+02 -3.83383e+02 -5.70034e+02 4.58023e-06 DD step 85999 load imb.: force 61.9% pme mesh/force 1.510 Step Time 86000 172.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40855e+04 5.93511e+04 7.60646e+04 2.73844e+03 2.68238e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06956e+03 1.29602e+06 -1.51335e+05 -1.03904e+07 3.43450e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78516e+03 -9.00643e+06 1.60104e+06 -7.40540e+06 -9.29822e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99507e+02 -3.83383e+02 -3.92407e+02 4.59042e-06 DD step 86999 load imb.: force 61.6% pme mesh/force 1.476 Step Time 87000 174.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39754e+04 5.93422e+04 7.59333e+04 2.71816e+03 2.71064e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04082e+03 1.30025e+06 -1.51335e+05 -1.03870e+07 3.49960e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62844e+03 -8.99830e+06 1.60548e+06 -7.39282e+06 -9.29819e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00338e+02 -3.83383e+02 -4.87911e+02 4.68104e-06 DD step 87999 load imb.: force 60.3% pme mesh/force 2.012 Step Time 88000 176.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39542e+04 5.93254e+04 7.62335e+04 2.77352e+03 2.68780e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40434e+03 1.29456e+06 -1.51335e+05 -1.03874e+07 3.47051e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66172e+03 -9.00420e+06 1.60490e+06 -7.39930e+06 -9.29820e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00229e+02 -3.83383e+02 -5.08075e+02 4.57927e-06 Writing checkpoint, step 88760 at Tue Aug 1 10:18:52 2017 DD step 88999 load imb.: force 61.4% pme mesh/force 1.474 Step Time 89000 178.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35303e+04 5.94875e+04 7.57336e+04 2.75345e+03 2.68634e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40177e+03 1.29660e+06 -1.51335e+05 -1.03922e+07 3.47379e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60953e+03 -9.00781e+06 1.60223e+06 -7.40558e+06 -9.29807e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99729e+02 -3.83383e+02 -4.75316e+02 4.65253e-06 DD step 89999 load imb.: force 61.9% pme mesh/force 1.497 Step Time 90000 180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41310e+04 5.97207e+04 7.58558e+04 2.76346e+03 2.70064e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.69837e+03 1.29936e+06 -1.51335e+05 -1.03929e+07 3.47580e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79370e+03 -9.00511e+06 1.60354e+06 -7.40157e+06 -9.29810e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99976e+02 -3.83383e+02 -5.21063e+02 4.57224e-06 DD step 90999 load imb.: force 61.0% pme mesh/force 1.566 Step Time 91000 182.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35131e+04 5.96624e+04 7.62987e+04 2.67856e+03 2.68234e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.58462e+03 1.29652e+06 -1.51335e+05 -1.03898e+07 3.43543e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65743e+03 -9.00500e+06 1.60120e+06 -7.40380e+06 -9.29811e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99537e+02 -3.83383e+02 -4.47715e+02 4.55311e-06 DD step 91999 load imb.: force 61.6% pme mesh/force 1.498 Step Time 92000 184.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36711e+04 5.93864e+04 7.59800e+04 2.70757e+03 2.70410e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18246e+03 1.29572e+06 -1.51335e+05 -1.03907e+07 3.46670e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75560e+03 -9.00688e+06 1.60586e+06 -7.40102e+06 -9.29815e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00408e+02 -3.83383e+02 -4.14989e+02 4.61049e-06 DD step 92999 load imb.: force 60.9% pme mesh/force 1.031 Step Time 93000 186.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36686e+04 5.92971e+04 7.61680e+04 2.68868e+03 2.71316e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41470e+03 1.29902e+06 -1.51335e+05 -1.03933e+07 3.46262e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63051e+03 -9.00597e+06 1.60558e+06 -7.40039e+06 -9.29804e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00357e+02 -3.83383e+02 -5.73409e+02 4.62869e-06 DD step 93999 load imb.: force 63.0% pme mesh/force 1.476 Step Time 94000 188.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36117e+04 5.89574e+04 7.61254e+04 2.65215e+03 2.68127e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.55964e+03 1.29543e+06 -1.51335e+05 -1.03943e+07 3.44941e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62231e+03 -9.01134e+06 1.59902e+06 -7.41232e+06 -9.29806e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99130e+02 -3.83383e+02 -3.59134e+02 4.59897e-06 DD step 94999 load imb.: force 61.3% pme mesh/force 1.050 Step Time 95000 190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37531e+04 5.98670e+04 7.63166e+04 2.74250e+03 2.68374e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.00244e+03 1.29675e+06 -1.51335e+05 -1.03880e+07 3.46156e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73068e+03 -9.00277e+06 1.60049e+06 -7.40228e+06 -9.29794e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99404e+02 -3.83383e+02 -5.56514e+02 4.60171e-06 DD step 95999 load imb.: force 60.7% pme mesh/force 1.052 Step Time 96000 192.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32713e+04 5.85284e+04 7.59997e+04 2.70432e+03 2.68234e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64523e+03 1.29567e+06 -1.51335e+05 -1.03916e+07 3.45787e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65695e+03 -9.00904e+06 1.60146e+06 -7.40758e+06 -9.29806e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99586e+02 -3.83383e+02 -4.87905e+02 4.57636e-06 DD step 96999 load imb.: force 61.1% pme mesh/force 1.549 Step Time 97000 194.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36640e+04 5.89947e+04 7.60351e+04 2.66286e+03 2.68793e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45434e+03 1.29975e+06 -1.51335e+05 -1.03951e+07 3.47071e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70438e+03 -9.00763e+06 1.60075e+06 -7.40688e+06 -9.29801e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99454e+02 -3.83383e+02 -5.54452e+02 4.62599e-06 DD step 97999 load imb.: force 62.8% pme mesh/force 1.476 Step Time 98000 196.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33791e+04 5.86850e+04 7.63024e+04 2.76636e+03 2.72141e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.58506e+03 1.29793e+06 -1.51335e+05 -1.03924e+07 3.47078e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62262e+03 -9.00655e+06 1.59987e+06 -7.40668e+06 -9.29796e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99288e+02 -3.83383e+02 -3.36687e+02 4.64893e-06 DD step 98999 load imb.: force 59.8% pme mesh/force 2.097 Step Time 99000 198.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39063e+04 5.93141e+04 7.57045e+04 2.64282e+03 2.69433e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17241e+03 1.30290e+06 -1.51335e+05 -1.03933e+07 3.45716e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84880e+03 -9.00264e+06 1.60227e+06 -7.40037e+06 -9.29794e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99737e+02 -3.83383e+02 -5.15590e+02 4.59260e-06 DD step 99999 load imb.: force 60.9% pme mesh/force 1.038 Step Time 100000 200.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43841e+04 5.89366e+04 7.59422e+04 2.68278e+03 2.69234e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26508e+03 1.29779e+06 -1.51335e+05 -1.03914e+07 3.44127e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66243e+03 -9.00572e+06 1.60396e+06 -7.40175e+06 -9.29796e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00054e+02 -3.83383e+02 -6.10141e+02 4.54535e-06 DD step 100999 load imb.: force 61.1% pme mesh/force 1.514 Step Time 101000 202.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44810e+04 5.88014e+04 7.61432e+04 2.67819e+03 2.70590e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.56732e+03 1.30248e+06 -1.51335e+05 -1.04008e+07 3.46059e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50533e+03 -9.01085e+06 1.60412e+06 -7.40673e+06 -9.29789e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00084e+02 -3.83383e+02 -3.62765e+02 4.64191e-06 DD step 101999 load imb.: force 63.8% pme mesh/force 1.041 Step Time 102000 204.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39671e+04 5.96921e+04 7.61302e+04 2.68219e+03 2.69088e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.85924e+03 1.29537e+06 -1.51335e+05 -1.03889e+07 3.47528e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70927e+03 -9.00516e+06 1.60150e+06 -7.40366e+06 -9.29784e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99594e+02 -3.83383e+02 -5.63711e+02 4.53592e-06 DD step 102999 load imb.: force 61.5% pme mesh/force 1.042 Step Time 103000 206.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39640e+04 5.89784e+04 7.59286e+04 2.71106e+03 2.67853e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40282e+03 1.30092e+06 -1.51335e+05 -1.03980e+07 3.48091e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63913e+03 -9.00924e+06 1.60251e+06 -7.40674e+06 -9.29778e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99782e+02 -3.83383e+02 -5.43429e+02 4.61265e-06 DD step 103999 load imb.: force 62.7% pme mesh/force 1.043 Step Time 104000 208.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38084e+04 5.92081e+04 7.59295e+04 2.69356e+03 2.69763e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04878e+03 1.29929e+06 -1.51335e+05 -1.03958e+07 3.47272e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66445e+03 -9.00878e+06 1.60325e+06 -7.40553e+06 -9.29777e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99920e+02 -3.83383e+02 -4.94358e+02 4.61309e-06 DD step 104999 load imb.: force 63.4% pme mesh/force 1.037 Step Time 105000 210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41185e+04 5.92521e+04 7.60766e+04 2.81435e+03 2.68960e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.02686e+03 1.29917e+06 -1.51335e+05 -1.03915e+07 3.44838e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75509e+03 -9.00424e+06 1.60148e+06 -7.40275e+06 -9.29777e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99590e+02 -3.83383e+02 -4.81609e+02 4.67528e-06 DD step 105999 load imb.: force 61.1% pme mesh/force 1.083 Step Time 106000 212.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36283e+04 5.93665e+04 7.61570e+04 2.68194e+03 2.70938e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22975e+03 1.29836e+06 -1.51335e+05 -1.03959e+07 3.46100e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51840e+03 -9.00955e+06 1.60174e+06 -7.40781e+06 -9.29779e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99638e+02 -3.83383e+02 -4.47843e+02 4.55425e-06 DD step 106999 load imb.: force 62.4% pme mesh/force 1.045 Step Time 107000 214.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39913e+04 5.98541e+04 7.59938e+04 2.68672e+03 2.69513e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09886e+03 1.29809e+06 -1.51335e+05 -1.03879e+07 3.48522e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50917e+03 -9.00124e+06 1.60079e+06 -7.40045e+06 -9.29769e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99461e+02 -3.83383e+02 -4.18651e+02 4.50302e-06 DD step 107999 load imb.: force 61.9% pme mesh/force 1.497 Step Time 108000 216.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36056e+04 5.91108e+04 7.61145e+04 2.70150e+03 2.67657e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44355e+03 1.29710e+06 -1.51335e+05 -1.03923e+07 3.42248e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84196e+03 -9.00771e+06 1.60158e+06 -7.40612e+06 -9.29774e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99609e+02 -3.83383e+02 -4.70622e+02 4.56876e-06 DD step 108999 load imb.: force 60.4% pme mesh/force 1.919 Step Time 109000 218.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35520e+04 5.87051e+04 7.60698e+04 2.74671e+03 2.69757e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18798e+03 1.29846e+06 -1.51335e+05 -1.03920e+07 3.44775e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55191e+03 -9.00659e+06 1.60355e+06 -7.40305e+06 -9.29773e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99976e+02 -3.83383e+02 -5.25926e+02 4.57464e-06 DD step 109999 load imb.: force 62.0% pme mesh/force 1.031 Step Time 110000 220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36919e+04 6.01351e+04 7.59334e+04 2.80053e+03 2.68867e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32759e+03 1.29933e+06 -1.51335e+05 -1.03938e+07 3.45573e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54731e+03 -9.00588e+06 1.60519e+06 -7.40069e+06 -9.29760e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00284e+02 -3.83383e+02 -5.64286e+02 4.58039e-06 DD step 110999 load imb.: force 62.5% pme mesh/force 1.051 Step Time 111000 222.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39054e+04 5.93644e+04 7.60580e+04 2.81090e+03 2.68196e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24005e+03 1.29923e+06 -1.51335e+05 -1.03923e+07 3.46085e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60129e+03 -9.00500e+06 1.60375e+06 -7.40125e+06 -9.29762e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00014e+02 -3.83383e+02 -4.79373e+02 4.61435e-06 DD step 111999 load imb.: force 62.9% pme mesh/force 1.208 Step Time 112000 224.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37133e+04 5.97806e+04 7.62725e+04 2.75377e+03 2.70560e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28544e+03 1.30245e+06 -1.51335e+05 -1.03964e+07 3.45280e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54053e+03 -9.00531e+06 1.60336e+06 -7.40196e+06 -9.29757e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99941e+02 -3.83383e+02 -3.51962e+02 4.54551e-06 DD step 112999 load imb.: force 60.4% pme mesh/force 1.045 Step Time 113000 226.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37335e+04 5.91894e+04 7.63295e+04 2.76387e+03 2.69877e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18536e+03 1.29645e+06 -1.51335e+05 -1.03949e+07 3.43950e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64604e+03 -9.01057e+06 1.60219e+06 -7.40837e+06 -9.29752e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99723e+02 -3.83383e+02 -3.98393e+02 4.62979e-06 DD step 113999 load imb.: force 62.2% pme mesh/force 1.042 Step Time 114000 228.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39669e+04 5.93592e+04 7.61545e+04 2.62272e+03 2.69786e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26757e+03 1.29905e+06 -1.51335e+05 -1.03911e+07 3.47380e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69695e+03 -9.00358e+06 1.60422e+06 -7.39937e+06 -9.29757e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00102e+02 -3.83383e+02 -4.98069e+02 4.65786e-06 DD step 114999 load imb.: force 59.5% pme mesh/force 1.064 Step Time 115000 230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35312e+04 5.90816e+04 7.62266e+04 2.77070e+03 2.69623e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10715e+03 1.29727e+06 -1.51335e+05 -1.03925e+07 3.46501e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73914e+03 -9.00746e+06 1.60334e+06 -7.40411e+06 -9.29752e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99938e+02 -3.83383e+02 -4.49461e+02 4.64236e-06 DD step 115999 load imb.: force 60.8% pme mesh/force 1.493 Step Time 116000 232.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39411e+04 5.86687e+04 7.62932e+04 2.73380e+03 2.70438e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98572e+03 1.29992e+06 -1.51335e+05 -1.03928e+07 3.44411e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63668e+03 -9.00543e+06 1.60073e+06 -7.40469e+06 -9.29750e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99450e+02 -3.83383e+02 -4.69041e+02 4.54352e-06 DD step 116999 load imb.: force 60.9% pme mesh/force 1.120 Step Time 117000 234.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36286e+04 5.93924e+04 7.61108e+04 2.61007e+03 2.70677e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.54016e+03 1.30378e+06 -1.51335e+05 -1.03948e+07 3.44161e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55710e+03 -9.00404e+06 1.60433e+06 -7.39972e+06 -9.29748e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00122e+02 -3.83383e+02 -4.25297e+02 4.55221e-06 DD step 117999 load imb.: force 61.4% pme mesh/force 2.009 Step Time 118000 236.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39144e+04 5.97859e+04 7.60071e+04 2.63665e+03 2.70618e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08831e+03 1.30261e+06 -1.51335e+05 -1.04026e+07 3.45829e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66544e+03 -9.01157e+06 1.60512e+06 -7.40645e+06 -9.29740e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00270e+02 -3.83383e+02 -4.76309e+02 4.57158e-06 DD step 118999 load imb.: force 61.8% pme mesh/force 1.064 Step Time 119000 238.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33523e+04 5.92303e+04 7.58383e+04 2.70752e+03 2.71281e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.61259e+03 1.29492e+06 -1.51335e+05 -1.03880e+07 3.45323e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61463e+03 -9.00540e+06 1.60087e+06 -7.40453e+06 -9.29738e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99476e+02 -3.83383e+02 -5.34847e+02 4.57540e-06 DD step 119999 load imb.: force 60.2% pme mesh/force 1.691 Step Time 120000 240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39709e+04 5.94095e+04 7.61499e+04 2.73041e+03 2.70163e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.62801e+03 1.30067e+06 -1.51335e+05 -1.03962e+07 3.48365e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79804e+03 -9.00737e+06 1.60182e+06 -7.40555e+06 -9.29734e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99654e+02 -3.83383e+02 -5.16349e+02 4.54192e-06 DD step 120999 load imb.: force 62.1% pme mesh/force 1.963 Step Time 121000 242.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42045e+04 5.86303e+04 7.64399e+04 2.68946e+03 2.70897e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57104e+03 1.29797e+06 -1.51335e+05 -1.03907e+07 3.46240e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52820e+03 -9.00424e+06 1.60488e+06 -7.39936e+06 -9.29734e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00226e+02 -3.83383e+02 -3.76951e+02 4.61764e-06 DD step 121999 load imb.: force 60.0% pme mesh/force 2.396 Step Time 122000 244.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38003e+04 5.89447e+04 7.59251e+04 2.72440e+03 2.70562e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95288e+03 1.29673e+06 -1.51335e+05 -1.03919e+07 3.46851e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75991e+03 -9.00765e+06 1.60203e+06 -7.40562e+06 -9.29738e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99692e+02 -3.83383e+02 -5.43735e+02 4.58640e-06 DD step 122999 load imb.: force 60.5% pme mesh/force 2.396 Step Time 123000 246.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34519e+04 5.91220e+04 7.62377e+04 2.64429e+03 2.70967e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52335e+03 1.29910e+06 -1.51335e+05 -1.03957e+07 3.46079e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48575e+03 -9.00876e+06 1.60192e+06 -7.40684e+06 -9.29737e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99671e+02 -3.83383e+02 -4.51679e+02 4.63222e-06 DD step 123999 load imb.: force 60.5% pme mesh/force 1.972 Step Time 124000 248.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37261e+04 5.96449e+04 7.60557e+04 2.60274e+03 2.70426e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.97152e+03 1.29684e+06 -1.51335e+05 -1.03873e+07 3.46933e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48680e+03 -9.00158e+06 1.60206e+06 -7.39953e+06 -9.29730e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99697e+02 -3.83383e+02 -4.26564e+02 4.57515e-06 DD step 124999 load imb.: force 60.8% pme mesh/force 1.915 Step Time 125000 250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38996e+04 5.93133e+04 7.62491e+04 2.64017e+03 2.71077e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.02768e+03 1.29554e+06 -1.51335e+05 -1.03924e+07 3.46007e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59306e+03 -9.00880e+06 1.60665e+06 -7.40215e+06 -9.29729e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00557e+02 -3.83383e+02 -4.83919e+02 4.57125e-06 DD step 125999 load imb.: force 61.9% pme mesh/force 1.472 Step Time 126000 252.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34547e+04 5.94657e+04 7.62553e+04 2.78894e+03 2.72089e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54612e+03 1.29321e+06 -1.51335e+05 -1.03865e+07 3.43426e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58558e+03 -9.00496e+06 1.60437e+06 -7.40060e+06 -9.29730e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00129e+02 -3.83383e+02 -5.78920e+02 4.61039e-06 DD step 126999 load imb.: force 62.3% pme mesh/force 1.051 Step Time 127000 254.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39928e+04 5.94160e+04 7.57663e+04 2.71711e+03 2.69113e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27883e+03 1.29949e+06 -1.51335e+05 -1.03935e+07 3.44096e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71694e+03 -9.00612e+06 1.59916e+06 -7.40696e+06 -9.29720e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99155e+02 -3.83383e+02 -4.54862e+02 4.57992e-06 DD step 127999 load imb.: force 59.7% pme mesh/force 1.514 Step Time 128000 256.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41172e+04 5.92892e+04 7.58678e+04 2.68786e+03 2.71569e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09385e+03 1.29921e+06 -1.51335e+05 -1.03948e+07 3.43876e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62825e+03 -9.00766e+06 1.60834e+06 -7.39932e+06 -9.29721e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00873e+02 -3.83383e+02 -3.78450e+02 4.64319e-06 DD step 128999 load imb.: force 60.7% pme mesh/force 1.118 Step Time 129000 258.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43522e+04 5.96646e+04 7.59410e+04 2.74273e+03 2.69064e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.01557e+03 1.29884e+06 -1.51335e+05 -1.03870e+07 3.43025e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56244e+03 -9.00001e+06 1.60325e+06 -7.39676e+06 -9.29709e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99921e+02 -3.83383e+02 -4.92680e+02 4.65523e-06 DD step 129999 load imb.: force 61.1% pme mesh/force 1.139 Step Time 130000 260.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42411e+04 5.93948e+04 7.60918e+04 2.80860e+03 2.70996e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.66078e+03 1.29722e+06 -1.51335e+05 -1.03887e+07 3.42291e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75346e+03 -9.00250e+06 1.60297e+06 -7.39953e+06 -9.29704e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99868e+02 -3.83383e+02 -4.15919e+02 4.64954e-06 DD step 130999 load imb.: force 61.0% pme mesh/force 1.118 Step Time 131000 262.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39259e+04 5.92582e+04 7.60891e+04 2.67594e+03 2.71082e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17936e+03 1.29573e+06 -1.51335e+05 -1.03904e+07 3.43896e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51364e+03 -9.00691e+06 1.60161e+06 -7.40530e+06 -9.29711e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99614e+02 -3.83383e+02 -3.87779e+02 4.58487e-06 DD step 131999 load imb.: force 61.5% pme mesh/force 1.057 Step Time 132000 264.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39758e+04 5.94821e+04 7.60749e+04 2.57776e+03 2.72662e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28346e+03 1.29903e+06 -1.51335e+05 -1.03970e+07 3.45793e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67190e+03 -9.00937e+06 1.60241e+06 -7.40696e+06 -9.29695e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99764e+02 -3.83383e+02 -6.09094e+02 4.60573e-06 DD step 132999 load imb.: force 60.3% pme mesh/force 2.070 Step Time 133000 266.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38078e+04 5.92494e+04 7.60963e+04 2.74230e+03 2.68095e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.95412e+03 1.30028e+06 -1.51335e+05 -1.03908e+07 3.44498e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72152e+03 -9.00201e+06 1.60595e+06 -7.39606e+06 -9.29710e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00426e+02 -3.83383e+02 -3.87112e+02 4.53111e-06 Writing checkpoint, step 133040 at Tue Aug 1 10:33:52 2017 DD step 133999 load imb.: force 61.4% pme mesh/force 1.054 Step Time 134000 268.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.45142e+04 5.91030e+04 7.61757e+04 2.71492e+03 2.67582e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.02017e+03 1.29696e+06 -1.51335e+05 -1.03894e+07 3.47472e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77870e+03 -9.00392e+06 1.60407e+06 -7.39985e+06 -9.29700e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00074e+02 -3.83383e+02 -6.11837e+02 4.62080e-06 DD step 134999 load imb.: force 61.0% pme mesh/force 1.106 Step Time 135000 270.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38799e+04 5.95939e+04 7.59654e+04 2.79071e+03 2.70649e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.82449e+03 1.29966e+06 -1.51335e+05 -1.03925e+07 3.49016e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.43402e+03 -9.00472e+06 1.60074e+06 -7.40398e+06 -9.29700e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99450e+02 -3.83383e+02 -3.66799e+02 4.58585e-06 DD step 135999 load imb.: force 61.6% pme mesh/force 1.045 Step Time 136000 272.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.46626e+04 5.91357e+04 7.61754e+04 2.71845e+03 2.69372e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.77277e+03 1.29944e+06 -1.51335e+05 -1.03914e+07 3.47289e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71014e+03 -9.00349e+06 1.60512e+06 -7.39837e+06 -9.29699e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00271e+02 -3.83383e+02 -4.75622e+02 4.56949e-06 DD step 136999 load imb.: force 60.2% pme mesh/force 1.049 Step Time 137000 274.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37422e+04 5.96608e+04 7.60147e+04 2.69762e+03 2.68928e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.29228e+03 1.29567e+06 -1.51335e+05 -1.03899e+07 3.43199e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53244e+03 -9.00644e+06 1.60428e+06 -7.40216e+06 -9.29697e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00113e+02 -3.83383e+02 -5.14450e+02 4.68968e-06 DD step 137999 load imb.: force 61.2% pme mesh/force 1.037 Step Time 138000 276.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37971e+04 5.95364e+04 7.60592e+04 2.75219e+03 2.68945e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.93853e+03 1.29907e+06 -1.51335e+05 -1.03950e+07 3.45431e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63443e+03 -9.00811e+06 1.60384e+06 -7.40427e+06 -9.29689e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00031e+02 -3.83383e+02 -6.43896e+02 4.56856e-06 DD step 138999 load imb.: force 59.0% pme mesh/force 1.512 Step Time 139000 278.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37725e+04 5.94180e+04 7.56677e+04 2.66452e+03 2.71736e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35928e+03 1.29153e+06 -1.51335e+05 -1.03839e+07 3.47381e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65094e+03 -9.00428e+06 1.60293e+06 -7.40135e+06 -9.29688e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99860e+02 -3.83383e+02 -6.51719e+02 4.57215e-06 DD step 139999 load imb.: force 61.4% pme mesh/force 1.490 Step Time 140000 280.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42605e+04 5.93285e+04 7.61732e+04 2.75233e+03 2.70217e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.71585e+03 1.29812e+06 -1.51335e+05 -1.03912e+07 3.49261e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63803e+03 -9.00463e+06 1.60275e+06 -7.40188e+06 -9.29690e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99828e+02 -3.83383e+02 -4.12717e+02 4.58757e-06 DD step 140999 load imb.: force 60.1% pme mesh/force 1.580 Step Time 141000 282.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36332e+04 5.98134e+04 7.59694e+04 2.71767e+03 2.70373e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51504e+03 1.30273e+06 -1.51335e+05 -1.04038e+07 3.46935e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.37103e+03 -9.01262e+06 1.59955e+06 -7.41308e+06 -9.29680e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99229e+02 -3.83383e+02 -5.57927e+02 4.53270e-06 DD step 141999 load imb.: force 62.3% pme mesh/force 1.113 Step Time 142000 284.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38482e+04 5.95834e+04 7.61897e+04 2.72802e+03 2.68931e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44552e+03 1.29694e+06 -1.51335e+05 -1.03909e+07 3.42509e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68012e+03 -9.00565e+06 1.60443e+06 -7.40121e+06 -9.29680e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00142e+02 -3.83383e+02 -4.89695e+02 4.57402e-06 DD step 142999 load imb.: force 61.8% pme mesh/force 1.043 Step Time 143000 286.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41539e+04 5.95714e+04 7.60534e+04 2.63968e+03 2.69888e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88508e+03 1.30335e+06 -1.51335e+05 -1.03988e+07 3.44851e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52731e+03 -9.00749e+06 1.60178e+06 -7.40571e+06 -9.29674e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99646e+02 -3.83383e+02 -4.15225e+02 4.57425e-06 DD step 143999 load imb.: force 60.2% pme mesh/force 1.984 Step Time 144000 288.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42260e+04 5.97117e+04 7.57858e+04 2.62002e+03 2.68053e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05881e+03 1.29782e+06 -1.51335e+05 -1.03953e+07 3.45944e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54040e+03 -9.00943e+06 1.60004e+06 -7.40939e+06 -9.29671e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99321e+02 -3.83383e+02 -5.42202e+02 4.55843e-06 DD step 144999 load imb.: force 60.9% pme mesh/force 1.916 Step Time 145000 290.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42995e+04 5.94813e+04 7.60642e+04 2.71408e+03 2.68638e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.61766e+03 1.29385e+06 -1.51335e+05 -1.03862e+07 3.47262e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59169e+03 -9.00435e+06 1.60921e+06 -7.39514e+06 -9.29680e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01036e+02 -3.83383e+02 -6.42784e+02 4.58113e-06 DD step 145999 load imb.: force 59.2% pme mesh/force 1.061 Step Time 146000 292.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36499e+04 5.95243e+04 7.59398e+04 2.64861e+03 2.68872e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.67351e+03 1.29359e+06 -1.51335e+05 -1.03849e+07 3.48245e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49609e+03 -9.00295e+06 1.59968e+06 -7.40327e+06 -9.29668e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99253e+02 -3.83383e+02 -4.11266e+02 4.50428e-06 DD step 146999 load imb.: force 59.8% pme mesh/force 1.570 Step Time 147000 294.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41160e+04 5.91270e+04 7.61796e+04 2.87123e+03 2.69110e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.42669e+03 1.29850e+06 -1.51335e+05 -1.03903e+07 3.44822e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51188e+03 -9.00347e+06 1.60247e+06 -7.40100e+06 -9.29664e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99774e+02 -3.83383e+02 -5.19741e+02 4.54611e-06 DD step 147999 load imb.: force 61.6% pme mesh/force 1.226 Step Time 148000 296.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37991e+04 5.93911e+04 7.61516e+04 2.72574e+03 2.71280e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45519e+03 1.29340e+06 -1.51335e+05 -1.03836e+07 3.44415e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66217e+03 -9.00177e+06 1.60794e+06 -7.39384e+06 -9.29671e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00798e+02 -3.83383e+02 -5.83534e+02 4.64424e-06 DD step 148999 load imb.: force 60.6% pme mesh/force 1.680 Step Time 149000 298.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34849e+04 5.92626e+04 7.58032e+04 2.66716e+03 2.69337e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00031e+04 1.29562e+06 -1.51335e+05 -1.03850e+07 3.45918e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74405e+03 -9.00126e+06 1.60534e+06 -7.39592e+06 -9.29666e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00311e+02 -3.83383e+02 -4.83163e+02 4.58085e-06 DD step 149999 load imb.: force 61.6% pme mesh/force 1.053 Step Time 150000 300.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37516e+04 5.88871e+04 7.59404e+04 2.70515e+03 2.68820e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24067e+03 1.30212e+06 -1.51335e+05 -1.03981e+07 3.47733e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66794e+03 -9.00850e+06 1.60029e+06 -7.40821e+06 -9.29659e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99366e+02 -3.83383e+02 -3.14107e+02 4.56657e-06 DD step 150999 load imb.: force 59.2% pme mesh/force 1.314 Step Time 151000 302.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36256e+04 5.98270e+04 7.63066e+04 2.77051e+03 2.70772e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.63342e+03 1.29694e+06 -1.51335e+05 -1.03872e+07 3.48356e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60935e+03 -9.00095e+06 1.60221e+06 -7.39874e+06 -9.29656e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99726e+02 -3.83383e+02 -4.65675e+02 4.53422e-06 DD step 151999 load imb.: force 59.7% pme mesh/force 2.000 Step Time 152000 304.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36720e+04 6.01451e+04 7.58460e+04 2.72543e+03 2.67811e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32972e+03 1.29873e+06 -1.51335e+05 -1.03914e+07 3.45199e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50546e+03 -9.00447e+06 1.60362e+06 -7.40085e+06 -9.29665e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99990e+02 -3.83383e+02 -5.20772e+02 4.59042e-06 DD step 152999 load imb.: force 61.8% pme mesh/force 1.185 Step Time 153000 306.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38335e+04 5.92781e+04 7.61572e+04 2.67404e+03 2.70240e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00822e+04 1.30002e+06 -1.51335e+05 -1.03958e+07 3.44712e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.35372e+03 -9.00728e+06 1.60572e+06 -7.40156e+06 -9.29653e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00382e+02 -3.83383e+02 -5.44337e+02 4.55859e-06 DD step 153999 load imb.: force 60.4% pme mesh/force 1.524 Step Time 154000 308.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36340e+04 5.94512e+04 7.62246e+04 2.64996e+03 2.72827e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.88733e+03 1.29911e+06 -1.51335e+05 -1.03975e+07 3.47035e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61337e+03 -9.00932e+06 1.60299e+06 -7.40633e+06 -9.29653e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99872e+02 -3.83383e+02 -5.02887e+02 4.58522e-06 DD step 154999 load imb.: force 61.8% pme mesh/force 1.532 Step Time 155000 310.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36461e+04 5.95878e+04 7.63307e+04 2.84502e+03 2.70013e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64581e+03 1.29929e+06 -1.51335e+05 -1.03905e+07 3.44863e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47435e+03 -9.00255e+06 1.59867e+06 -7.40388e+06 -9.29644e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99063e+02 -3.83383e+02 -4.85071e+02 4.66730e-06 DD step 155999 load imb.: force 62.4% pme mesh/force 1.072 Step Time 156000 312.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38566e+04 6.01493e+04 7.60727e+04 2.81537e+03 2.70881e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13842e+03 1.30516e+06 -1.51335e+05 -1.03961e+07 3.45463e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66386e+03 -9.00199e+06 1.60436e+06 -7.39764e+06 -9.29636e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00128e+02 -3.83383e+02 -4.09472e+02 4.62532e-06 DD step 156999 load imb.: force 60.8% pme mesh/force 1.048 Step Time 157000 314.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42956e+04 5.90661e+04 7.61510e+04 2.77163e+03 2.69960e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64508e+03 1.30070e+06 -1.51335e+05 -1.03921e+07 3.46380e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48118e+03 -9.00268e+06 1.60562e+06 -7.39706e+06 -9.29640e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00364e+02 -3.83383e+02 -5.32304e+02 4.65522e-06 DD step 157999 load imb.: force 59.7% pme mesh/force 1.223 Step Time 158000 316.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36474e+04 6.00919e+04 7.61633e+04 2.77473e+03 2.69290e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99803e+03 1.30241e+06 -1.51335e+05 -1.03952e+07 3.44435e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57408e+03 -9.00452e+06 1.60210e+06 -7.40242e+06 -9.29632e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99706e+02 -3.83383e+02 -4.90839e+02 4.59283e-06 DD step 158999 load imb.: force 61.5% pme mesh/force 1.483 Step Time 159000 318.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42192e+04 5.92081e+04 7.60229e+04 2.74146e+03 2.70879e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64688e+03 1.29882e+06 -1.51335e+05 -1.03917e+07 3.47937e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65640e+03 -9.00389e+06 1.60467e+06 -7.39921e+06 -9.29636e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00187e+02 -3.83383e+02 -3.31352e+02 4.59626e-06 DD step 159999 load imb.: force 62.5% pme mesh/force 1.036 Step Time 160000 320.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37839e+04 5.91623e+04 7.60030e+04 2.80286e+03 2.68943e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32235e+03 1.29749e+06 -1.51335e+05 -1.03905e+07 3.45673e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69409e+03 -9.00512e+06 1.60471e+06 -7.40042e+06 -9.29638e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00194e+02 -3.83383e+02 -3.80565e+02 4.56342e-06 DD step 160999 load imb.: force 59.1% pme mesh/force 1.482 Step Time 161000 322.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39632e+04 5.96476e+04 7.59399e+04 2.66211e+03 2.69151e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09776e+03 1.29980e+06 -1.51335e+05 -1.03942e+07 3.48243e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58544e+03 -9.00609e+06 1.59998e+06 -7.40611e+06 -9.29632e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99310e+02 -3.83383e+02 -4.18924e+02 4.55995e-06 DD step 161999 load imb.: force 61.7% pme mesh/force 1.486 Step Time 162000 324.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38864e+04 5.91993e+04 7.62977e+04 2.81306e+03 2.69333e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.76058e+03 1.29819e+06 -1.51335e+05 -1.03917e+07 3.48268e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56836e+03 -9.00557e+06 1.60281e+06 -7.40276e+06 -9.29633e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99839e+02 -3.83383e+02 -3.49752e+02 4.56873e-06 DD step 162999 load imb.: force 61.4% pme mesh/force 1.553 Step Time 163000 326.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40367e+04 5.94787e+04 7.60831e+04 2.78284e+03 2.70520e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20605e+03 1.29842e+06 -1.51335e+05 -1.03981e+07 3.43592e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51401e+03 -9.01154e+06 1.60437e+06 -7.40718e+06 -9.29629e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00130e+02 -3.83383e+02 -5.00910e+02 4.65475e-06 DD step 163999 load imb.: force 60.0% pme mesh/force 1.573 Step Time 164000 328.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35276e+04 5.95594e+04 7.61455e+04 2.75089e+03 2.71695e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.60930e+03 1.29657e+06 -1.51335e+05 -1.03895e+07 3.46931e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59228e+03 -9.00519e+06 1.60232e+06 -7.40287e+06 -9.29632e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99746e+02 -3.83383e+02 -5.57827e+02 4.61977e-06 DD step 164999 load imb.: force 61.1% pme mesh/force 1.480 Step Time 165000 330.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33427e+04 5.89345e+04 7.57280e+04 2.77401e+03 2.71275e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.02430e+04 1.29495e+06 -1.51335e+05 -1.03910e+07 3.46040e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64567e+03 -9.00797e+06 1.60168e+06 -7.40630e+06 -9.29625e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99626e+02 -3.83383e+02 -5.67642e+02 4.62155e-06 DD step 165999 load imb.: force 61.4% pme mesh/force 2.390 Step Time 166000 332.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40172e+04 5.94718e+04 7.58635e+04 2.70134e+03 2.70400e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16647e+03 1.29994e+06 -1.51335e+05 -1.03933e+07 3.44357e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59490e+03 -9.00544e+06 1.60256e+06 -7.40288e+06 -9.29624e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99792e+02 -3.83383e+02 -5.55601e+02 4.62159e-06 DD step 166999 load imb.: force 60.6% pme mesh/force 1.931 Step Time 167000 334.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34915e+04 5.93934e+04 7.58395e+04 2.69517e+03 2.68800e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50845e+03 1.29323e+06 -1.51335e+05 -1.03905e+07 3.45664e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71504e+03 -9.00955e+06 1.60448e+06 -7.40507e+06 -9.29619e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00150e+02 -3.83383e+02 -5.16917e+02 4.64785e-06 DD step 167999 load imb.: force 59.3% pme mesh/force 2.392 Step Time 168000 336.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36739e+04 5.89107e+04 7.60516e+04 2.72958e+03 2.70764e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50804e+03 1.29604e+06 -1.51335e+05 -1.03927e+07 3.42849e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63166e+03 -9.00913e+06 1.60128e+06 -7.40785e+06 -9.29622e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99553e+02 -3.83383e+02 -4.74982e+02 4.62585e-06 DD step 168999 load imb.: force 61.3% pme mesh/force 1.484 Step Time 169000 338.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41853e+04 6.00725e+04 7.60993e+04 2.73643e+03 2.70311e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.75324e+03 1.30341e+06 -1.51335e+05 -1.03953e+07 3.45768e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61434e+03 -9.00314e+06 1.60615e+06 -7.39698e+06 -9.29609e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00464e+02 -3.83383e+02 -4.46624e+02 4.56652e-06 DD step 169999 load imb.: force 61.0% pme mesh/force 1.476 Step Time 170000 340.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38259e+04 5.95427e+04 7.59086e+04 2.75528e+03 2.70260e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.55344e+03 1.29642e+06 -1.51335e+05 -1.03893e+07 3.47322e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74724e+03 -9.00410e+06 1.60184e+06 -7.40226e+06 -9.29605e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99656e+02 -3.83383e+02 -6.22491e+02 4.61357e-06 DD step 170999 load imb.: force 61.3% pme mesh/force 1.482 Step Time 171000 342.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36993e+04 5.94961e+04 7.58081e+04 2.66559e+03 2.68337e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.55012e+03 1.29890e+06 -1.51335e+05 -1.03891e+07 3.43198e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56708e+03 -9.00364e+06 1.60413e+06 -7.39951e+06 -9.29617e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00085e+02 -3.83383e+02 -5.13231e+02 4.59866e-06 DD step 171999 load imb.: force 62.7% pme mesh/force 1.035 Step Time 172000 344.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38631e+04 5.94650e+04 7.58515e+04 2.69585e+03 2.69922e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47240e+03 1.30265e+06 -1.51335e+05 -1.04001e+07 3.48235e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60367e+03 -9.00904e+06 1.60239e+06 -7.40665e+06 -9.29602e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99759e+02 -3.83383e+02 -3.93023e+02 4.66528e-06 DD step 172999 load imb.: force 62.3% pme mesh/force 1.129 Step Time 173000 346.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41514e+04 5.92464e+04 7.62340e+04 2.72514e+03 2.71585e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.50843e+03 1.29856e+06 -1.51335e+05 -1.03968e+07 3.46604e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65125e+03 -9.01027e+06 1.60696e+06 -7.40332e+06 -9.29599e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00615e+02 -3.83383e+02 -4.74283e+02 4.52721e-06 DD step 173999 load imb.: force 63.5% pme mesh/force 1.051 Step Time 174000 348.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39538e+04 5.93248e+04 7.60478e+04 2.71493e+03 2.68761e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.46148e+03 1.29730e+06 -1.51335e+05 -1.03926e+07 3.47216e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79317e+03 -9.00777e+06 1.60366e+06 -7.40410e+06 -9.29603e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99998e+02 -3.83383e+02 -4.71714e+02 4.52768e-06 Writing checkpoint, step 174960 at Tue Aug 1 10:48:53 2017 DD step 174999 load imb.: force 58.5% pme mesh/force 0.984 Step Time 175000 350.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42072e+04 5.91782e+04 7.58433e+04 2.61637e+03 2.67065e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50453e+03 1.30073e+06 -1.51335e+05 -1.03971e+07 3.44995e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56394e+03 -9.00863e+06 1.59954e+06 -7.40909e+06 -9.29596e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99226e+02 -3.83383e+02 -5.25655e+02 4.67818e-06 DD step 175999 load imb.: force 60.9% pme mesh/force 1.044 Step Time 176000 352.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34780e+04 5.93781e+04 7.60421e+04 2.72373e+03 2.69561e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.14944e+03 1.29163e+06 -1.51335e+05 -1.03812e+07 3.44909e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.44011e+03 -9.00223e+06 1.60394e+06 -7.39829e+06 -9.29589e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00050e+02 -3.83383e+02 -5.73095e+02 4.56218e-06 DD step 176999 load imb.: force 61.1% pme mesh/force 1.655 Step Time 177000 354.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42186e+04 5.96556e+04 7.61312e+04 2.72648e+03 2.69997e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08553e+03 1.29364e+06 -1.51335e+05 -1.03795e+07 3.46565e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68972e+03 -8.99706e+06 1.60338e+06 -7.39368e+06 -9.29588e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99945e+02 -3.83383e+02 -4.94025e+02 4.59299e-06 DD step 177999 load imb.: force 61.6% pme mesh/force 1.549 Step Time 178000 356.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40719e+04 5.91612e+04 7.61001e+04 2.60978e+03 2.67921e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35396e+03 1.29766e+06 -1.51335e+05 -1.03887e+07 3.44671e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83403e+03 -9.00297e+06 1.60402e+06 -7.39896e+06 -9.29588e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00064e+02 -3.83383e+02 -4.61638e+02 4.55515e-06 DD step 178999 load imb.: force 63.6% pme mesh/force 1.493 Step Time 179000 358.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37736e+04 5.95437e+04 7.64172e+04 2.79895e+03 2.69402e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.81323e+03 1.30111e+06 -1.51335e+05 -1.03976e+07 3.46804e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75810e+03 -9.00809e+06 1.60484e+06 -7.40325e+06 -9.29585e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00218e+02 -3.83383e+02 -4.72477e+02 4.66622e-06 DD step 179999 load imb.: force 60.2% pme mesh/force 1.957 Step Time 180000 360.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41303e+04 5.91542e+04 7.58652e+04 2.67946e+03 2.70199e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.34165e+03 1.29437e+06 -1.51335e+05 -1.03865e+07 3.44913e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63229e+03 -9.00419e+06 1.60308e+06 -7.40111e+06 -9.29587e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99889e+02 -3.83383e+02 -5.29444e+02 4.50373e-06 DD step 180999 load imb.: force 61.0% pme mesh/force 1.555 Step Time 181000 362.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36410e+04 5.89618e+04 7.59077e+04 2.75849e+03 2.70007e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20497e+03 1.30075e+06 -1.51335e+05 -1.03950e+07 3.47868e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50499e+03 -9.00679e+06 1.60436e+06 -7.40243e+06 -9.29583e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00129e+02 -3.83383e+02 -4.79581e+02 4.68062e-06 DD step 181999 load imb.: force 62.6% pme mesh/force 1.033 Step Time 182000 364.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38407e+04 5.98088e+04 7.57148e+04 2.63362e+03 2.70678e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.72122e+03 1.30190e+06 -1.51335e+05 -1.03958e+07 3.45195e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67000e+03 -9.00522e+06 1.60192e+06 -7.40330e+06 -9.29576e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99672e+02 -3.83383e+02 -2.75725e+02 4.62280e-06 DD step 182999 load imb.: force 62.2% pme mesh/force 1.919 Step Time 183000 366.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35932e+04 5.95829e+04 7.59547e+04 2.68906e+03 2.69832e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.62148e+03 1.29719e+06 -1.51335e+05 -1.03886e+07 3.44165e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57171e+03 -9.00329e+06 1.60350e+06 -7.39978e+06 -9.29578e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99968e+02 -3.83383e+02 -3.50530e+02 4.62140e-06 DD step 183999 load imb.: force 60.1% pme mesh/force 1.059 Step Time 184000 368.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41153e+04 5.98047e+04 7.59106e+04 2.65335e+03 2.68887e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90259e+03 1.30239e+06 -1.51335e+05 -1.03949e+07 3.46966e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71328e+03 -9.00417e+06 1.60663e+06 -7.39754e+06 -9.29574e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00553e+02 -3.83383e+02 -5.91253e+02 4.65965e-06 DD step 184999 load imb.: force 62.8% pme mesh/force 1.645 Step Time 185000 370.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40865e+04 5.91895e+04 7.60539e+04 2.79731e+03 2.70098e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96473e+03 1.30115e+06 -1.51335e+05 -1.03996e+07 3.43215e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78592e+03 -9.01058e+06 1.60280e+06 -7.40778e+06 -9.29572e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99837e+02 -3.83383e+02 -5.36252e+02 4.55107e-06 DD step 185999 load imb.: force 63.0% pme mesh/force 1.474 Step Time 186000 372.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40445e+04 5.92188e+04 7.61348e+04 2.62899e+03 2.71096e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.61112e+03 1.29693e+06 -1.51335e+05 -1.03922e+07 3.42575e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71706e+03 -9.00691e+06 1.60446e+06 -7.40245e+06 -9.29571e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00148e+02 -3.83383e+02 -4.47800e+02 4.56773e-06 DD step 186999 load imb.: force 60.1% pme mesh/force 1.511 Step Time 187000 374.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43026e+04 5.92711e+04 7.59348e+04 2.69718e+03 2.71073e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98978e+03 1.30043e+06 -1.51335e+05 -1.03920e+07 3.43826e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77623e+03 -9.00349e+06 1.60297e+06 -7.40052e+06 -9.29563e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99868e+02 -3.83383e+02 -5.34024e+02 4.49490e-06 DD step 187999 load imb.: force 61.9% pme mesh/force 1.036 Step Time 188000 376.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38655e+04 5.94645e+04 7.62677e+04 2.64364e+03 2.68710e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10514e+03 1.30077e+06 -1.51335e+05 -1.03913e+07 3.44814e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67197e+03 -9.00246e+06 1.60401e+06 -7.39845e+06 -9.29562e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00062e+02 -3.83383e+02 -4.24558e+02 4.69182e-06 DD step 188999 load imb.: force 60.3% pme mesh/force 1.479 Step Time 189000 378.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35949e+04 5.90352e+04 7.60169e+04 2.68363e+03 2.71268e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.65908e+03 1.29572e+06 -1.51335e+05 -1.03938e+07 3.44246e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83322e+03 -9.01001e+06 1.60154e+06 -7.40847e+06 -9.29562e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99601e+02 -3.83383e+02 -5.30222e+02 4.60315e-06 DD step 189999 load imb.: force 63.8% pme mesh/force 1.038 Step Time 190000 380.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35636e+04 5.97076e+04 7.57964e+04 2.67388e+03 2.71478e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.53291e+03 1.29791e+06 -1.51335e+05 -1.03932e+07 3.46515e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67994e+03 -9.00689e+06 1.60271e+06 -7.40418e+06 -9.29552e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99819e+02 -3.83383e+02 -5.49421e+02 4.61888e-06 DD step 190999 load imb.: force 63.3% pme mesh/force 1.106 Step Time 191000 382.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39099e+04 5.98255e+04 7.59246e+04 2.67643e+03 2.71332e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30977e+03 1.29317e+06 -1.51335e+05 -1.03833e+07 3.44219e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65369e+03 -9.00158e+06 1.60437e+06 -7.39721e+06 -9.29549e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00129e+02 -3.83383e+02 -4.57612e+02 4.66287e-06 DD step 191999 load imb.: force 64.6% pme mesh/force 1.061 Step Time 192000 384.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42052e+04 5.93181e+04 7.59455e+04 2.69275e+03 2.67581e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37747e+03 1.30099e+06 -1.51335e+05 -1.03958e+07 3.43202e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67304e+03 -9.00684e+06 1.60322e+06 -7.40361e+06 -9.29547e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99916e+02 -3.83383e+02 -3.96926e+02 4.61090e-06 DD step 192999 load imb.: force 62.8% pme mesh/force 1.035 Step Time 193000 386.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38275e+04 5.88785e+04 7.58969e+04 2.77584e+03 2.70918e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.86616e+03 1.30036e+06 -1.51335e+05 -1.03946e+07 3.44856e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66553e+03 -9.00610e+06 1.60688e+06 -7.39922e+06 -9.29551e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00600e+02 -3.83383e+02 -3.46103e+02 4.57632e-06 DD step 193999 load imb.: force 61.3% pme mesh/force 2.357 Step Time 194000 388.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34814e+04 6.02708e+04 7.58006e+04 2.75897e+03 2.70819e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24687e+03 1.29994e+06 -1.51335e+05 -1.03935e+07 3.45229e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69831e+03 -9.00505e+06 1.60322e+06 -7.40183e+06 -9.29543e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99915e+02 -3.83383e+02 -3.77532e+02 4.67951e-06 DD step 194999 load imb.: force 63.9% pme mesh/force 1.114 Step Time 195000 390.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41920e+04 6.01580e+04 7.61541e+04 2.63278e+03 2.69547e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.47831e+03 1.29737e+06 -1.51335e+05 -1.03871e+07 3.46798e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70178e+03 -9.00114e+06 1.60598e+06 -7.39516e+06 -9.29542e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00431e+02 -3.83383e+02 -4.87083e+02 4.61327e-06 DD step 195999 load imb.: force 60.8% pme mesh/force 1.490 Step Time 196000 392.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36193e+04 5.96139e+04 7.59249e+04 2.62541e+03 2.71655e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17673e+03 1.30290e+06 -1.51335e+05 -1.04012e+07 3.47943e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54463e+03 -9.01014e+06 1.60367e+06 -7.40648e+06 -9.29546e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99999e+02 -3.83383e+02 -5.48693e+02 4.62955e-06 DD step 196999 load imb.: force 60.7% pme mesh/force 1.690 Step Time 197000 394.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41313e+04 5.98661e+04 7.58582e+04 2.73105e+03 2.71173e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88514e+03 1.30031e+06 -1.51335e+05 -1.03922e+07 3.45738e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49720e+03 -9.00351e+06 1.60641e+06 -7.39710e+06 -9.29539e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00513e+02 -3.83383e+02 -3.55638e+02 4.60943e-06 DD step 197999 load imb.: force 63.4% pme mesh/force 1.040 Step Time 198000 396.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38179e+04 5.97350e+04 7.59299e+04 2.76081e+03 2.69507e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07054e+03 1.29984e+06 -1.51335e+05 -1.03948e+07 3.43887e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58548e+03 -9.00701e+06 1.60371e+06 -7.40330e+06 -9.29540e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00007e+02 -3.83383e+02 -4.99699e+02 4.57404e-06 DD step 198999 load imb.: force 61.4% pme mesh/force 1.934 Step Time 199000 398.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39028e+04 5.93562e+04 7.59738e+04 2.64623e+03 2.70454e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.78887e+03 1.29715e+06 -1.51335e+05 -1.03895e+07 3.46606e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77705e+03 -9.00356e+06 1.60001e+06 -7.40355e+06 -9.29537e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99314e+02 -3.83383e+02 -3.87472e+02 4.56896e-06 DD step 199999 load imb.: force 62.2% pme mesh/force 1.469 Step Time 200000 400.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37146e+04 5.95941e+04 7.61568e+04 2.72524e+03 2.70576e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31577e+03 1.30076e+06 -1.51335e+05 -1.03906e+07 3.46417e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70347e+03 -9.00126e+06 1.59880e+06 -7.40246e+06 -9.29528e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99089e+02 -3.83383e+02 -4.57502e+02 4.60367e-06 DD step 200999 load imb.: force 60.2% pme mesh/force 2.397 Step Time 201000 402.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36598e+04 5.90530e+04 7.61027e+04 2.70461e+03 2.70527e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22016e+03 1.29980e+06 -1.51335e+05 -1.03926e+07 3.45537e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71269e+03 -9.00504e+06 1.60086e+06 -7.40418e+06 -9.29532e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99473e+02 -3.83383e+02 -2.78624e+02 4.57163e-06 DD step 201999 load imb.: force 61.3% pme mesh/force 1.085 Step Time 202000 404.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35312e+04 5.88067e+04 7.61631e+04 2.73542e+03 2.70666e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20497e+03 1.30170e+06 -1.51335e+05 -1.03952e+07 3.47468e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67835e+03 -9.00588e+06 1.60273e+06 -7.40315e+06 -9.29530e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99824e+02 -3.83383e+02 -5.06046e+02 4.61730e-06 DD step 202999 load imb.: force 62.7% pme mesh/force 1.048 Step Time 203000 406.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39084e+04 5.93085e+04 7.59145e+04 2.70711e+03 2.72648e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11143e+03 1.29692e+06 -1.51335e+05 -1.03855e+07 3.47127e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73387e+03 -9.00029e+06 1.60451e+06 -7.39578e+06 -9.29525e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00156e+02 -3.83383e+02 -5.63396e+02 4.60199e-06 DD step 203999 load imb.: force 61.4% pme mesh/force 1.938 Step Time 204000 408.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34321e+04 5.93492e+04 7.58320e+04 2.68313e+03 2.67325e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22923e+03 1.30016e+06 -1.51335e+05 -1.03972e+07 3.46160e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.42951e+03 -9.01009e+06 1.59927e+06 -7.41081e+06 -9.29522e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99177e+02 -3.83383e+02 -4.52154e+02 4.60626e-06 DD step 204999 load imb.: force 59.5% pme mesh/force 1.688 Step Time 205000 410.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39089e+04 5.98068e+04 7.60586e+04 2.75849e+03 2.69227e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50025e+03 1.29556e+06 -1.51335e+05 -1.03932e+07 3.46004e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63342e+03 -9.00880e+06 1.60356e+06 -7.40525e+06 -9.29516e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99978e+02 -3.83383e+02 -4.33436e+02 4.59241e-06 DD step 205999 load imb.: force 63.5% pme mesh/force 1.921 Step Time 206000 412.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33207e+04 5.98283e+04 7.60381e+04 2.72652e+03 2.69298e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20906e+03 1.29810e+06 -1.51335e+05 -1.03893e+07 3.44526e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83806e+03 -9.00321e+06 1.60436e+06 -7.39884e+06 -9.29521e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00129e+02 -3.83383e+02 -3.82747e+02 4.58192e-06 DD step 206999 load imb.: force 62.7% pme mesh/force 1.064 Step Time 207000 414.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35619e+04 5.95783e+04 7.62851e+04 2.77232e+03 2.68955e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.97701e+03 1.29592e+06 -1.51335e+05 -1.03865e+07 3.46468e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65271e+03 -9.00259e+06 1.60603e+06 -7.39656e+06 -9.29513e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00440e+02 -3.83383e+02 -4.75182e+02 4.63666e-06 DD step 207999 load imb.: force 62.3% pme mesh/force 1.906 Step Time 208000 416.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35414e+04 5.92688e+04 7.57873e+04 2.67298e+03 2.69055e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57692e+03 1.29642e+06 -1.51335e+05 -1.03912e+07 3.45747e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67798e+03 -9.00714e+06 1.60457e+06 -7.40257e+06 -9.29517e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00168e+02 -3.83383e+02 -6.59938e+02 4.64352e-06 DD step 208999 load imb.: force 61.4% pme mesh/force 1.048 Step Time 209000 418.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37092e+04 5.95228e+04 7.60034e+04 2.73637e+03 2.68112e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50662e+03 1.30116e+06 -1.51335e+05 -1.03863e+07 3.44716e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68790e+03 -8.99701e+06 1.60431e+06 -7.39270e+06 -9.29513e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00119e+02 -3.83383e+02 -4.29385e+02 4.60230e-06 DD step 209999 load imb.: force 61.2% pme mesh/force 1.507 Step Time 210000 420.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38003e+04 5.87764e+04 7.61942e+04 2.65810e+03 2.70696e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24683e+03 1.30183e+06 -1.51335e+05 -1.03952e+07 3.45267e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75563e+03 -9.00570e+06 1.60356e+06 -7.40214e+06 -9.29507e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99978e+02 -3.83383e+02 -3.54282e+02 4.60678e-06 DD step 210999 load imb.: force 60.7% pme mesh/force 1.486 Step Time 211000 422.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42712e+04 5.91519e+04 7.58153e+04 2.73215e+03 2.69357e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.91754e+03 1.29420e+06 -1.51335e+05 -1.03845e+07 3.43954e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71784e+03 -9.00272e+06 1.60338e+06 -7.39934e+06 -9.29506e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99945e+02 -3.83383e+02 -5.61948e+02 4.55061e-06 DD step 211999 load imb.: force 60.5% pme mesh/force 1.417 Step Time 212000 424.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40332e+04 5.89816e+04 7.58211e+04 2.70206e+03 2.70462e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38529e+03 1.29684e+06 -1.51335e+05 -1.03915e+07 3.44460e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50303e+03 -9.00706e+06 1.60380e+06 -7.40326e+06 -9.29505e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00024e+02 -3.83383e+02 -5.25693e+02 4.55105e-06 DD step 212999 load imb.: force 61.9% pme mesh/force 1.066 Step Time 213000 426.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39400e+04 5.88669e+04 7.60271e+04 2.76816e+03 2.68572e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96573e+03 1.30205e+06 -1.51335e+05 -1.03962e+07 3.43287e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65225e+03 -9.00706e+06 1.60555e+06 -7.40151e+06 -9.29504e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00351e+02 -3.83383e+02 -4.08133e+02 4.58999e-06 DD step 213999 load imb.: force 62.3% pme mesh/force 1.041 Step Time 214000 428.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36480e+04 5.84632e+04 7.58578e+04 2.90010e+03 2.70216e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.62219e+03 1.29876e+06 -1.51335e+05 -1.03891e+07 3.43779e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84078e+03 -9.00293e+06 1.60595e+06 -7.39698e+06 -9.29498e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00426e+02 -3.83383e+02 -2.93240e+02 4.44973e-06 DD step 214999 load imb.: force 62.2% pme mesh/force 1.490 Step Time 215000 430.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38011e+04 5.97415e+04 7.59316e+04 2.64932e+03 2.70113e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59774e+03 1.29101e+06 -1.51335e+05 -1.03845e+07 3.45744e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70258e+03 -9.00480e+06 1.60219e+06 -7.40261e+06 -9.29489e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99723e+02 -3.83383e+02 -5.80061e+02 4.56805e-06 DD step 215999 load imb.: force 63.2% pme mesh/force 1.560 Step Time 216000 432.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34214e+04 5.93621e+04 7.59318e+04 2.72503e+03 2.67812e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99314e+03 1.29649e+06 -1.51335e+05 -1.03924e+07 3.44681e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67351e+03 -9.00890e+06 1.60177e+06 -7.40713e+06 -9.29497e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99644e+02 -3.83383e+02 -5.15897e+02 4.55603e-06 DD step 216999 load imb.: force 62.5% pme mesh/force 1.036 Step Time 217000 434.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38426e+04 5.91943e+04 7.58040e+04 2.67828e+03 2.68648e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.81912e+03 1.29987e+06 -1.51335e+05 -1.03975e+07 3.40312e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71196e+03 -9.00998e+06 1.60285e+06 -7.40713e+06 -9.29492e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99845e+02 -3.83383e+02 -6.22107e+02 4.66087e-06 DD step 217999 load imb.: force 61.5% pme mesh/force 1.132 Step Time 218000 436.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34637e+04 5.96306e+04 7.62054e+04 2.71199e+03 2.70280e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22138e+03 1.30219e+06 -1.51335e+05 -1.03969e+07 3.46835e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66394e+03 -9.00642e+06 1.60218e+06 -7.40424e+06 -9.29490e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99721e+02 -3.83383e+02 -5.04802e+02 4.60032e-06 DD step 218999 load imb.: force 61.3% pme mesh/force 1.132 Step Time 219000 438.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43912e+04 5.89720e+04 7.60214e+04 2.74857e+03 2.69643e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30642e+03 1.29886e+06 -1.51335e+05 -1.03918e+07 3.45802e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92343e+03 -9.00436e+06 1.60684e+06 -7.39752e+06 -9.29487e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00591e+02 -3.83383e+02 -4.51883e+02 4.61683e-06 DD step 219999 load imb.: force 60.0% pme mesh/force 1.482 Step Time 220000 440.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37786e+04 5.97613e+04 7.64425e+04 2.66671e+03 2.71106e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20370e+03 1.30388e+06 -1.51335e+05 -1.03953e+07 3.45623e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70833e+03 -9.00252e+06 1.60664e+06 -7.39588e+06 -9.29483e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00555e+02 -3.83383e+02 -3.39815e+02 4.59313e-06 Writing checkpoint, step 220440 at Tue Aug 1 11:03:52 2017 DD step 220999 load imb.: force 61.7% pme mesh/force 1.042 Step Time 221000 442.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34842e+04 5.94191e+04 7.62129e+04 2.73146e+03 2.70547e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27462e+03 1.29516e+06 -1.51335e+05 -1.03854e+07 3.45867e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80236e+03 -9.00202e+06 1.60264e+06 -7.39937e+06 -9.29487e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99807e+02 -3.83383e+02 -5.50502e+02 4.63860e-06 DD step 221999 load imb.: force 62.0% pme mesh/force 1.113 Step Time 222000 444.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36857e+04 5.95409e+04 7.57782e+04 2.72867e+03 2.71549e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21471e+03 1.29327e+06 -1.51335e+05 -1.03860e+07 3.46029e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62333e+03 -9.00469e+06 1.60412e+06 -7.40057e+06 -9.29480e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00084e+02 -3.83383e+02 -4.23294e+02 4.62578e-06 DD step 222999 load imb.: force 63.2% pme mesh/force 1.497 Step Time 223000 446.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35559e+04 5.94248e+04 7.62633e+04 2.67934e+03 2.70476e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51115e+03 1.29625e+06 -1.51335e+05 -1.03875e+07 3.47749e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62455e+03 -9.00275e+06 1.60545e+06 -7.39731e+06 -9.29479e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00331e+02 -3.83383e+02 -5.13088e+02 4.58193e-06 DD step 223999 load imb.: force 63.9% pme mesh/force 1.045 Step Time 224000 448.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36264e+04 5.87676e+04 7.60350e+04 2.70695e+03 2.71064e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50952e+03 1.29711e+06 -1.51335e+05 -1.03888e+07 3.47528e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70396e+03 -9.00383e+06 1.60264e+06 -7.40119e+06 -9.29471e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99807e+02 -3.83383e+02 -4.06524e+02 4.58412e-06 DD step 224999 load imb.: force 63.6% pme mesh/force 1.033 Step Time 225000 450.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36736e+04 5.94151e+04 7.57047e+04 2.69393e+03 2.71260e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.71208e+03 1.29925e+06 -1.51335e+05 -1.03973e+07 3.43279e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78418e+03 -9.00994e+06 1.60324e+06 -7.40669e+06 -9.29470e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99920e+02 -3.83383e+02 -5.73208e+02 4.63595e-06 DD step 225999 load imb.: force 61.2% pme mesh/force 1.120 Step Time 226000 452.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40571e+04 5.92350e+04 7.59959e+04 2.73132e+03 2.69768e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23778e+03 1.30306e+06 -1.51335e+05 -1.03979e+07 3.46332e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77338e+03 -9.00658e+06 1.60244e+06 -7.40413e+06 -9.29463e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99770e+02 -3.83383e+02 -5.04091e+02 4.53689e-06 DD step 226999 load imb.: force 61.2% pme mesh/force 1.525 Step Time 227000 454.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37974e+04 5.90388e+04 7.59405e+04 2.70807e+03 2.67884e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.73079e+03 1.29666e+06 -1.51335e+05 -1.03961e+07 3.46655e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63175e+03 -9.01148e+06 1.60291e+06 -7.40856e+06 -9.29467e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99857e+02 -3.83383e+02 -6.90454e+02 4.60399e-06 DD step 227999 load imb.: force 62.8% pme mesh/force 1.081 Step Time 228000 456.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34047e+04 5.93169e+04 7.59274e+04 2.63635e+03 2.68210e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.61067e+03 1.29714e+06 -1.51335e+05 -1.03897e+07 3.47584e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74096e+03 -9.00471e+06 1.60481e+06 -7.39990e+06 -9.29462e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00213e+02 -3.83383e+02 -4.37352e+02 4.59388e-06 DD step 228999 load imb.: force 64.8% pme mesh/force 1.046 Step Time 229000 458.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39526e+04 5.94918e+04 7.59123e+04 2.65330e+03 2.69123e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13767e+03 1.29744e+06 -1.51335e+05 -1.03892e+07 3.46448e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66658e+03 -9.00373e+06 1.60069e+06 -7.40303e+06 -9.29456e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99443e+02 -3.83383e+02 -4.46772e+02 4.60969e-06 DD step 229999 load imb.: force 61.3% pme mesh/force 1.140 Step Time 230000 460.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35960e+04 5.92893e+04 7.59819e+04 2.63022e+03 2.71156e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40334e+03 1.29939e+06 -1.51335e+05 -1.03926e+07 3.42445e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67053e+03 -9.00561e+06 1.60060e+06 -7.40500e+06 -9.29459e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99425e+02 -3.83383e+02 -4.86854e+02 4.52319e-06 DD step 230999 load imb.: force 62.6% pme mesh/force 1.491 Step Time 231000 462.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40509e+04 5.90669e+04 7.57760e+04 2.79590e+03 2.69031e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.36033e+03 1.29958e+06 -1.51335e+05 -1.03953e+07 3.43988e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71508e+03 -9.00803e+06 1.59823e+06 -7.40980e+06 -9.29447e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98982e+02 -3.83383e+02 -5.48182e+02 4.54787e-06 DD step 231999 load imb.: force 62.3% pme mesh/force 3.254 Step Time 232000 464.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41080e+04 5.95226e+04 7.57883e+04 2.69750e+03 2.68264e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95952e+03 1.29608e+06 -1.51335e+05 -1.03823e+07 3.44144e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67478e+03 -8.99855e+06 1.60467e+06 -7.39388e+06 -9.29448e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00187e+02 -3.83383e+02 -5.74118e+02 4.62035e-06 DD step 232999 load imb.: force 61.2% pme mesh/force 1.471 Step Time 233000 466.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38086e+04 5.99043e+04 7.57276e+04 2.71818e+03 2.69960e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23757e+03 1.29745e+06 -1.51335e+05 -1.03916e+07 3.46210e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81717e+03 -9.00569e+06 1.60240e+06 -7.40328e+06 -9.29446e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99762e+02 -3.83383e+02 -4.74672e+02 4.57102e-06 DD step 233999 load imb.: force 61.3% pme mesh/force 1.053 Step Time 234000 468.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32526e+04 5.93690e+04 7.60068e+04 2.72633e+03 2.69065e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49594e+03 1.29407e+06 -1.51335e+05 -1.03870e+07 3.46104e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71919e+03 -9.00523e+06 1.60455e+06 -7.40068e+06 -9.29453e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00164e+02 -3.83383e+02 -4.58174e+02 4.63957e-06 DD step 234999 load imb.: force 59.9% pme mesh/force 2.508 Step Time 235000 470.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34047e+04 5.85016e+04 7.59090e+04 2.74693e+03 2.68419e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57339e+03 1.30133e+06 -1.51335e+05 -1.04018e+07 3.45625e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69849e+03 -9.01356e+06 1.60025e+06 -7.41330e+06 -9.29442e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99360e+02 -3.83383e+02 -4.63964e+02 4.62159e-06 DD step 235999 load imb.: force 61.4% pme mesh/force 2.423 Step Time 236000 472.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35836e+04 5.88732e+04 7.62616e+04 2.78767e+03 2.70888e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.83014e+03 1.29899e+06 -1.51335e+05 -1.03925e+07 3.46814e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49496e+03 -9.00520e+06 1.60584e+06 -7.39937e+06 -9.29440e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00405e+02 -3.83383e+02 -5.14972e+02 4.57145e-06 DD step 236999 load imb.: force 61.6% pme mesh/force 1.519 Step Time 237000 474.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37744e+04 5.87876e+04 7.60413e+04 2.76289e+03 2.69174e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03881e+03 1.30438e+06 -1.51335e+05 -1.03951e+07 3.47064e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62846e+03 -9.00336e+06 1.60217e+06 -7.40118e+06 -9.29438e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99719e+02 -3.83383e+02 -3.57838e+02 4.56316e-06 DD step 237999 load imb.: force 62.0% pme mesh/force 1.929 Step Time 238000 476.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38600e+04 5.91422e+04 7.59946e+04 2.67072e+03 2.69380e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.80530e+03 1.29839e+06 -1.51335e+05 -1.03895e+07 3.44431e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67165e+03 -9.00397e+06 1.60013e+06 -7.40384e+06 -9.29431e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99338e+02 -3.83383e+02 -4.51272e+02 4.59630e-06 DD step 238999 load imb.: force 61.7% pme mesh/force 1.131 Step Time 239000 478.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37046e+04 5.88204e+04 7.63070e+04 2.82213e+03 2.68832e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45862e+03 1.30179e+06 -1.51335e+05 -1.03932e+07 3.44663e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48894e+03 -9.00377e+06 1.60208e+06 -7.40168e+06 -9.29432e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99702e+02 -3.83383e+02 -2.77589e+02 4.53797e-06 DD step 239999 load imb.: force 62.5% pme mesh/force 1.058 Step Time 240000 480.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41473e+04 5.94862e+04 7.62519e+04 2.65226e+03 2.70807e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18958e+03 1.29635e+06 -1.51335e+05 -1.03883e+07 3.41071e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78678e+03 -9.00353e+06 1.61014e+06 -7.39339e+06 -9.29433e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01209e+02 -3.83383e+02 -4.86065e+02 4.60442e-06 DD step 240999 load imb.: force 62.6% pme mesh/force 1.927 Step Time 241000 482.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37275e+04 5.89104e+04 7.60126e+04 2.73861e+03 2.71015e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.68479e+03 1.29819e+06 -1.51335e+05 -1.03909e+07 3.47230e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74511e+03 -9.00445e+06 1.60609e+06 -7.39836e+06 -9.29424e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00453e+02 -3.83383e+02 -2.79843e+02 4.50336e-06 DD step 241999 load imb.: force 63.9% pme mesh/force 1.467 Step Time 242000 484.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37298e+04 5.95305e+04 7.58671e+04 2.65742e+03 2.70849e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.97542e+03 1.29787e+06 -1.51335e+05 -1.03895e+07 3.44683e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62107e+03 -9.00402e+06 1.60382e+06 -7.40020e+06 -9.29428e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00027e+02 -3.83383e+02 -5.05632e+02 4.66683e-06 DD step 242999 load imb.: force 63.1% pme mesh/force 1.037 Step Time 243000 486.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.30934e+04 5.91996e+04 7.57578e+04 2.69766e+03 2.70286e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09030e+03 1.29914e+06 -1.51335e+05 -1.03960e+07 3.45656e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65804e+03 -9.01007e+06 1.59789e+06 -7.41218e+06 -9.29424e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98918e+02 -3.83383e+02 -3.81598e+02 4.54005e-06 DD step 243999 load imb.: force 63.3% pme mesh/force 1.042 Step Time 244000 488.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38602e+04 5.94494e+04 7.59585e+04 2.72469e+03 2.69017e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.36828e+03 1.29938e+06 -1.51335e+05 -1.03954e+07 3.45122e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61131e+03 -9.00792e+06 1.60572e+06 -7.40221e+06 -9.29420e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00383e+02 -3.83383e+02 -5.40238e+02 4.58643e-06 DD step 244999 load imb.: force 61.3% pme mesh/force 1.955 Step Time 245000 490.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37234e+04 5.95990e+04 7.61048e+04 2.71913e+03 2.68600e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41225e+03 1.29732e+06 -1.51335e+05 -1.03906e+07 3.46137e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62049e+03 -9.00499e+06 1.60158e+06 -7.40342e+06 -9.29414e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99608e+02 -3.83383e+02 -4.53095e+02 4.52302e-06 DD step 245999 load imb.: force 63.2% pme mesh/force 2.369 Step Time 246000 492.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38052e+04 5.95527e+04 7.60372e+04 2.79692e+03 2.70576e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.81885e+03 1.29992e+06 -1.51335e+05 -1.03952e+07 3.46431e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69548e+03 -9.00720e+06 1.60577e+06 -7.40143e+06 -9.29412e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00393e+02 -3.83383e+02 -6.14240e+02 4.63464e-06 DD step 246999 load imb.: force 60.8% pme mesh/force 1.083 Step Time 247000 494.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33022e+04 5.94390e+04 7.59488e+04 2.76238e+03 2.71149e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25478e+03 1.29514e+06 -1.51335e+05 -1.03873e+07 3.45567e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66704e+03 -9.00446e+06 1.60286e+06 -7.40160e+06 -9.29414e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99848e+02 -3.83383e+02 -4.42352e+02 4.59401e-06 DD step 247999 load imb.: force 60.8% pme mesh/force 1.132 Step Time 248000 496.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39795e+04 5.93040e+04 7.62322e+04 2.69950e+03 2.66455e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99929e+03 1.29344e+06 -1.51335e+05 -1.03823e+07 3.46530e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64635e+03 -9.00101e+06 1.60147e+06 -7.39954e+06 -9.29408e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99588e+02 -3.83383e+02 -5.10343e+02 4.64377e-06 DD step 248999 load imb.: force 60.1% pme mesh/force 1.579 Step Time 249000 498.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39023e+04 5.90686e+04 7.61974e+04 2.78828e+03 2.69379e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51351e+03 1.30108e+06 -1.51335e+05 -1.03991e+07 3.44209e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50798e+03 -9.01000e+06 1.60540e+06 -7.40460e+06 -9.29408e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00323e+02 -3.83383e+02 -5.43012e+02 4.57379e-06 DD step 249999 load imb.: force 59.2% pme mesh/force 2.097 Step Time 250000 500.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40453e+04 5.97902e+04 7.61063e+04 2.78974e+03 2.70686e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.58607e+03 1.29921e+06 -1.51335e+05 -1.03921e+07 3.43485e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54915e+03 -9.00498e+06 1.60625e+06 -7.39873e+06 -9.29402e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00482e+02 -3.83383e+02 -4.56595e+02 4.59904e-06 DD step 250999 load imb.: force 60.9% pme mesh/force 1.041 Step Time 251000 502.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37929e+04 5.91453e+04 7.58646e+04 2.78694e+03 2.70295e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.42478e+03 1.29780e+06 -1.51335e+05 -1.03933e+07 3.41408e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67318e+03 -9.00797e+06 1.59926e+06 -7.40872e+06 -9.29398e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99174e+02 -3.83383e+02 -5.60004e+02 4.57033e-06 DD step 251999 load imb.: force 60.1% pme mesh/force 1.128 Step Time 252000 504.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35006e+04 5.93876e+04 7.61528e+04 2.70993e+03 2.71014e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12574e+03 1.29933e+06 -1.51335e+05 -1.03955e+07 3.45456e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72739e+03 -9.00828e+06 1.60145e+06 -7.40682e+06 -9.29396e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99585e+02 -3.83383e+02 -5.16839e+02 4.56562e-06 DD step 252999 load imb.: force 60.7% pme mesh/force 1.495 Step Time 253000 506.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35951e+04 5.94766e+04 7.57549e+04 2.71936e+03 2.68105e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40183e+03 1.30064e+06 -1.51335e+05 -1.04008e+07 3.44433e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51963e+03 -9.01278e+06 1.59944e+06 -7.41334e+06 -9.29394e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99208e+02 -3.83383e+02 -5.60386e+02 4.57973e-06 DD step 253999 load imb.: force 61.9% pme mesh/force 1.032 Step Time 254000 508.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37517e+04 5.94560e+04 7.61429e+04 2.89313e+03 2.69642e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32697e+03 1.30066e+06 -1.51335e+05 -1.03911e+07 3.44291e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54685e+03 -9.00228e+06 1.60277e+06 -7.39951e+06 -9.29393e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99831e+02 -3.83383e+02 -4.87349e+02 4.56510e-06 DD step 254999 load imb.: force 63.3% pme mesh/force 1.050 Step Time 255000 510.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39872e+04 5.88301e+04 7.63486e+04 2.69718e+03 2.69823e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.86428e+03 1.29584e+06 -1.51335e+05 -1.03890e+07 3.42312e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83045e+03 -9.00572e+06 1.60483e+06 -7.40089e+06 -9.29399e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00216e+02 -3.83383e+02 -4.79477e+02 4.57612e-06 DD step 255999 load imb.: force 61.7% pme mesh/force 1.031 Step Time 256000 512.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36675e+04 5.93339e+04 7.60921e+04 2.74427e+03 2.71736e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24904e+03 1.29539e+06 -1.51335e+05 -1.03938e+07 3.43591e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56744e+03 -9.01059e+06 1.60333e+06 -7.40726e+06 -9.29391e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99935e+02 -3.83383e+02 -5.84274e+02 4.53005e-06 DD step 256999 load imb.: force 61.8% pme mesh/force 1.487 Step Time 257000 514.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38998e+04 5.90516e+04 7.60335e+04 2.71826e+03 2.69659e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46360e+03 1.29775e+06 -1.51335e+05 -1.03930e+07 3.44185e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90113e+03 -9.00710e+06 1.60333e+06 -7.40378e+06 -9.29396e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99935e+02 -3.83383e+02 -5.05836e+02 4.63862e-06 DD step 257999 load imb.: force 60.4% pme mesh/force 1.477 Step Time 258000 516.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38428e+04 6.01111e+04 7.58126e+04 2.81043e+03 2.68089e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45523e+03 1.29293e+06 -1.51335e+05 -1.03896e+07 3.47486e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61880e+03 -9.00779e+06 1.60455e+06 -7.40324e+06 -9.29384e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00164e+02 -3.83383e+02 -4.36856e+02 4.69896e-06 DD step 258999 load imb.: force 62.5% pme mesh/force 1.040 Step Time 259000 518.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37141e+04 5.90907e+04 7.59437e+04 2.70041e+03 2.68543e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.60619e+03 1.29963e+06 -1.51335e+05 -1.03948e+07 3.41385e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50887e+03 -9.00796e+06 1.60008e+06 -7.40788e+06 -9.29375e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99328e+02 -3.83383e+02 -4.87286e+02 4.71302e-06 DD step 259999 load imb.: force 62.2% pme mesh/force 1.484 Step Time 260000 520.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38102e+04 5.99986e+04 7.58098e+04 2.64560e+03 2.68351e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.74070e+03 1.29459e+06 -1.51335e+05 -1.03867e+07 3.45426e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55345e+03 -9.00351e+06 1.60384e+06 -7.39968e+06 -9.29374e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00031e+02 -3.83383e+02 -4.24765e+02 4.67489e-06 DD step 260999 load imb.: force 63.4% pme mesh/force 1.514 Step Time 261000 522.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40047e+04 5.92447e+04 7.60732e+04 2.77938e+03 2.69466e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.99416e+03 1.29015e+06 -1.51335e+05 -1.03796e+07 3.46266e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62112e+03 -9.00047e+06 1.60490e+06 -7.39557e+06 -9.29374e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00230e+02 -3.83383e+02 -6.35368e+02 4.63730e-06 DD step 261999 load imb.: force 62.7% pme mesh/force 1.468 Step Time 262000 524.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37057e+04 6.00585e+04 7.59451e+04 2.69500e+03 2.68116e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10450e+03 1.30390e+06 -1.51335e+05 -1.03982e+07 3.42394e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82799e+03 -9.00629e+06 1.60342e+06 -7.40286e+06 -9.29370e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99953e+02 -3.83383e+02 -4.95237e+02 4.54897e-06 Writing checkpoint, step 262840 at Tue Aug 1 11:18:52 2017 DD step 262999 load imb.: force 60.0% pme mesh/force 1.038 Step Time 263000 526.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39337e+04 5.94201e+04 7.59428e+04 2.81370e+03 2.72354e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47661e+03 1.29347e+06 -1.51335e+05 -1.03879e+07 3.42090e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60423e+03 -9.00615e+06 1.60395e+06 -7.40220e+06 -9.29370e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00052e+02 -3.83383e+02 -4.52426e+02 4.67325e-06 DD step 263999 load imb.: force 62.6% pme mesh/force 1.900 Step Time 264000 528.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40951e+04 5.91128e+04 7.57683e+04 2.87499e+03 2.70382e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22068e+03 1.29877e+06 -1.51335e+05 -1.03930e+07 3.44324e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55956e+03 -9.00642e+06 1.60443e+06 -7.40199e+06 -9.29368e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00142e+02 -3.83383e+02 -3.55316e+02 4.68185e-06 DD step 264999 load imb.: force 59.7% pme mesh/force 1.123 Step Time 265000 530.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40470e+04 5.91882e+04 7.60631e+04 2.63121e+03 2.69488e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.75133e+03 1.29978e+06 -1.51335e+05 -1.03903e+07 3.45685e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71157e+03 -9.00199e+06 1.60635e+06 -7.39564e+06 -9.29367e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00501e+02 -3.83383e+02 -4.17232e+02 4.58293e-06 DD step 265999 load imb.: force 60.1% pme mesh/force 1.133 Step Time 266000 532.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37745e+04 5.95557e+04 7.60281e+04 2.59519e+03 2.71592e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.54399e+03 1.30095e+06 -1.51335e+05 -1.03906e+07 3.43778e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82147e+03 -9.00212e+06 1.60234e+06 -7.39978e+06 -9.29358e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99750e+02 -3.83383e+02 -5.78494e+02 4.56434e-06 DD step 266999 load imb.: force 60.0% pme mesh/force 1.556 Step Time 267000 534.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33495e+04 5.93303e+04 7.61124e+04 2.70413e+03 2.67998e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59574e+03 1.29488e+06 -1.51335e+05 -1.03916e+07 3.46185e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59135e+03 -9.00890e+06 1.59951e+06 -7.40939e+06 -9.29358e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99222e+02 -3.83383e+02 -5.51487e+02 4.61111e-06 DD step 267999 load imb.: force 60.1% pme mesh/force 1.571 Step Time 268000 536.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34231e+04 5.90698e+04 7.60653e+04 2.87318e+03 2.69169e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16525e+03 1.30082e+06 -1.51335e+05 -1.03950e+07 3.45604e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57208e+03 -9.00690e+06 1.60470e+06 -7.40219e+06 -9.29354e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00192e+02 -3.83383e+02 -5.27733e+02 4.54957e-06 DD step 268999 load imb.: force 63.6% pme mesh/force 1.477 Step Time 269000 538.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38243e+04 5.89326e+04 7.58371e+04 2.71794e+03 2.69953e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49410e+03 1.29988e+06 -1.51335e+05 -1.03883e+07 3.45499e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81063e+03 -9.00060e+06 1.60415e+06 -7.39645e+06 -9.29358e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00089e+02 -3.83383e+02 -5.42987e+02 4.69535e-06 DD step 269999 load imb.: force 63.2% pme mesh/force 1.475 Step Time 270000 540.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34463e+04 5.94542e+04 7.59942e+04 2.80207e+03 2.68472e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16475e+03 1.29953e+06 -1.51335e+05 -1.03937e+07 3.43339e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82567e+03 -9.00661e+06 1.60324e+06 -7.40336e+06 -9.29352e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99920e+02 -3.83383e+02 -3.93226e+02 4.60644e-06 DD step 270999 load imb.: force 61.0% pme mesh/force 1.055 Step Time 271000 542.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37110e+04 5.99962e+04 7.60895e+04 2.78475e+03 2.68140e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.02165e+03 1.29680e+06 -1.51335e+05 -1.03932e+07 3.44205e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56360e+03 -9.00837e+06 1.60651e+06 -7.40186e+06 -9.29348e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00530e+02 -3.83383e+02 -5.86324e+02 4.57620e-06 DD step 271999 load imb.: force 58.8% pme mesh/force 1.132 Step Time 272000 544.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35057e+04 5.95518e+04 7.60104e+04 2.67799e+03 2.71171e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32894e+03 1.29679e+06 -1.51335e+05 -1.03899e+07 3.44185e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62624e+03 -9.00520e+06 1.60268e+06 -7.40252e+06 -9.29338e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99814e+02 -3.83383e+02 -5.11973e+02 4.59420e-06 DD step 272999 load imb.: force 62.0% pme mesh/force 1.189 Step Time 273000 546.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40911e+04 5.98512e+04 7.60049e+04 2.69508e+03 2.69770e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.86497e+03 1.29879e+06 -1.51335e+05 -1.03916e+07 3.46632e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62905e+03 -9.00436e+06 1.60429e+06 -7.40006e+06 -9.29337e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00116e+02 -3.83383e+02 -3.75455e+02 4.55773e-06 DD step 273999 load imb.: force 61.1% pme mesh/force 1.064 Step Time 274000 548.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33617e+04 5.90634e+04 7.58932e+04 2.71265e+03 2.69282e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04487e+03 1.30633e+06 -1.51335e+05 -1.04016e+07 3.45933e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86503e+03 -9.00817e+06 1.60356e+06 -7.40461e+06 -9.29340e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99978e+02 -3.83383e+02 -4.63730e+02 4.60871e-06 DD step 274999 load imb.: force 61.9% pme mesh/force 1.467 Step Time 275000 550.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36484e+04 5.92861e+04 7.56919e+04 2.72083e+03 2.70442e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24845e+03 1.29664e+06 -1.51335e+05 -1.03897e+07 3.44841e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61139e+03 -9.00567e+06 1.60761e+06 -7.39805e+06 -9.29338e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00737e+02 -3.83383e+02 -3.30756e+02 4.57586e-06 DD step 275999 load imb.: force 61.8% pme mesh/force 1.545 Step Time 276000 552.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36089e+04 5.95225e+04 7.58993e+04 2.62451e+03 2.70057e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04810e+03 1.29387e+06 -1.51335e+05 -1.03888e+07 3.43537e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71282e+03 -9.00748e+06 1.60344e+06 -7.40404e+06 -9.29331e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99957e+02 -3.83383e+02 -6.89491e+02 4.62581e-06 DD step 276999 load imb.: force 61.1% pme mesh/force 1.136 Step Time 277000 554.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40765e+04 5.87502e+04 7.59292e+04 2.61462e+03 2.71201e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45926e+03 1.29523e+06 -1.51335e+05 -1.03912e+07 3.42141e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64624e+03 -9.00850e+06 1.60681e+06 -7.40169e+06 -9.29336e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00587e+02 -3.83383e+02 -5.30852e+02 4.55251e-06 DD step 277999 load imb.: force 60.4% pme mesh/force 1.160 Step Time 278000 556.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40487e+04 5.97353e+04 7.59947e+04 2.76317e+03 2.67421e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.29872e+03 1.30389e+06 -1.51335e+05 -1.04006e+07 3.44841e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73828e+03 -9.00826e+06 1.60367e+06 -7.40459e+06 -9.29325e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99999e+02 -3.83383e+02 -4.86097e+02 4.56473e-06 DD step 278999 load imb.: force 62.0% pme mesh/force 1.040 Step Time 279000 558.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35819e+04 5.94712e+04 7.58643e+04 2.69245e+03 2.70222e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54097e+03 1.30538e+06 -1.51335e+05 -1.04030e+07 3.43833e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58923e+03 -9.00978e+06 1.60266e+06 -7.40713e+06 -9.29334e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99810e+02 -3.83383e+02 -5.07895e+02 4.57548e-06 DD step 279999 load imb.: force 61.8% pme mesh/force 1.487 Step Time 280000 560.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36631e+04 6.00202e+04 7.60862e+04 2.61075e+03 2.72758e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05252e+03 1.30273e+06 -1.51335e+05 -1.03965e+07 3.48048e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84395e+03 -9.00472e+06 1.60676e+06 -7.39797e+06 -9.29321e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00577e+02 -3.83383e+02 -4.11973e+02 4.69733e-06 DD step 280999 load imb.: force 62.2% pme mesh/force 1.038 Step Time 281000 562.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43613e+04 5.93359e+04 7.60107e+04 2.71836e+03 2.68510e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07690e+03 1.29828e+06 -1.51335e+05 -1.03886e+07 3.42231e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65278e+03 -9.00240e+06 1.60528e+06 -7.39713e+06 -9.29323e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00300e+02 -3.83383e+02 -5.09613e+02 4.70650e-06 DD step 281999 load imb.: force 60.2% pme mesh/force 1.511 Step Time 282000 564.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43537e+04 5.98242e+04 7.59630e+04 2.68370e+03 2.70350e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46908e+03 1.30125e+06 -1.51335e+05 -1.03916e+07 3.43309e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71872e+03 -9.00128e+06 1.60389e+06 -7.39739e+06 -9.29310e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00040e+02 -3.83383e+02 -4.32496e+02 4.54425e-06 DD step 282999 load imb.: force 62.5% pme mesh/force 1.039 Step Time 283000 566.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39183e+04 5.97895e+04 7.57581e+04 2.62350e+03 2.71158e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04807e+03 1.29454e+06 -1.51335e+05 -1.03860e+07 3.44479e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75497e+03 -9.00333e+06 1.60347e+06 -7.39986e+06 -9.29315e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99961e+02 -3.83383e+02 -4.48270e+02 4.61620e-06 DD step 283999 load imb.: force 62.0% pme mesh/force 1.136 Step Time 284000 568.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38289e+04 5.93186e+04 7.63002e+04 2.86214e+03 2.71472e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00283e+04 1.29480e+06 -1.51335e+05 -1.03907e+07 3.44666e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89892e+03 -9.00637e+06 1.60449e+06 -7.40188e+06 -9.29314e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00153e+02 -3.83383e+02 -5.54753e+02 4.66109e-06 DD step 284999 load imb.: force 63.6% pme mesh/force 1.112 Step Time 285000 570.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38171e+04 5.89019e+04 7.60203e+04 2.66343e+03 2.66677e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57858e+03 1.29739e+06 -1.51335e+05 -1.03884e+07 3.44010e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68537e+03 -9.00359e+06 1.60344e+06 -7.40015e+06 -9.29316e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99956e+02 -3.83383e+02 -6.83814e+02 4.57792e-06 DD step 285999 load imb.: force 61.0% pme mesh/force 1.033 Step Time 286000 572.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40759e+04 5.90849e+04 7.60985e+04 2.77044e+03 2.70483e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.69836e+03 1.29881e+06 -1.51335e+05 -1.03913e+07 3.43364e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82063e+03 -9.00386e+06 1.60449e+06 -7.39937e+06 -9.29314e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00153e+02 -3.83383e+02 -4.54469e+02 4.63898e-06 DD step 286999 load imb.: force 59.4% pme mesh/force 1.208 Step Time 287000 574.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42875e+04 5.93482e+04 7.61569e+04 2.67331e+03 2.69596e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.88656e+03 1.30269e+06 -1.51335e+05 -1.03980e+07 3.46015e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64862e+03 -9.00608e+06 1.60683e+06 -7.39924e+06 -9.29308e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00591e+02 -3.83383e+02 -3.69319e+02 4.62287e-06 DD step 287999 load imb.: force 60.6% pme mesh/force 2.026 Step Time 288000 576.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40630e+04 5.91634e+04 7.59994e+04 2.62561e+03 2.69489e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17430e+03 1.29934e+06 -1.51335e+05 -1.03933e+07 3.46144e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76621e+03 -9.00590e+06 1.59802e+06 -7.40788e+06 -9.29306e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98942e+02 -3.83383e+02 -5.80508e+02 4.57279e-06 DD step 288999 load imb.: force 62.0% pme mesh/force 1.113 Step Time 289000 578.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38622e+04 5.98781e+04 7.60086e+04 2.71136e+03 2.71285e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38637e+03 1.30111e+06 -1.51335e+05 -1.03950e+07 3.42150e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78990e+03 -9.00526e+06 1.59970e+06 -7.40557e+06 -9.29299e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99256e+02 -3.83383e+02 -3.93737e+02 4.56777e-06 DD step 289999 load imb.: force 62.4% pme mesh/force 1.038 Step Time 290000 580.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.45284e+04 5.97635e+04 7.59431e+04 2.72077e+03 2.71027e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.83677e+03 1.29810e+06 -1.51335e+05 -1.03903e+07 3.42756e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62074e+03 -9.00376e+06 1.60327e+06 -7.40049e+06 -9.29294e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99924e+02 -3.83383e+02 -3.56456e+02 4.61685e-06 DD step 290999 load imb.: force 61.0% pme mesh/force 2.056 Step Time 291000 582.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40020e+04 5.92893e+04 7.60445e+04 2.69788e+03 2.71665e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08818e+03 1.29460e+06 -1.51335e+05 -1.03875e+07 3.42409e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88987e+03 -9.00480e+06 1.60222e+06 -7.40258e+06 -9.29300e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99728e+02 -3.83383e+02 -5.24890e+02 4.67125e-06 DD step 291999 load imb.: force 61.7% pme mesh/force 1.041 Step Time 292000 584.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41891e+04 5.95652e+04 7.56096e+04 2.67133e+03 2.68539e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.55425e+03 1.30038e+06 -1.51335e+05 -1.03965e+07 3.46581e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77119e+03 -9.00760e+06 1.60689e+06 -7.40072e+06 -9.29296e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00601e+02 -3.83383e+02 -3.23430e+02 4.55357e-06 DD step 292999 load imb.: force 61.9% pme mesh/force 1.035 Step Time 293000 586.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41684e+04 5.96178e+04 7.59203e+04 2.74001e+03 2.68322e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41720e+03 1.30012e+06 -1.51335e+05 -1.03945e+07 3.43167e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82299e+03 -9.00584e+06 1.60109e+06 -7.40475e+06 -9.29289e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99517e+02 -3.83383e+02 -4.85322e+02 4.56110e-06 DD step 293999 load imb.: force 61.1% pme mesh/force 1.046 Step Time 294000 588.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40831e+04 5.90246e+04 7.61172e+04 2.68289e+03 2.70055e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96157e+03 1.29562e+06 -1.51335e+05 -1.03914e+07 3.48821e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70767e+03 -9.00760e+06 1.60806e+06 -7.39955e+06 -9.29295e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00820e+02 -3.83383e+02 -4.05382e+02 4.63593e-06 DD step 294999 load imb.: force 61.8% pme mesh/force 1.058 Step Time 295000 590.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42103e+04 5.93563e+04 7.62285e+04 2.75419e+03 2.70902e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.62911e+03 1.29306e+06 -1.51335e+05 -1.03864e+07 3.43190e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86346e+03 -9.00421e+06 1.60676e+06 -7.39745e+06 -9.29289e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00577e+02 -3.83383e+02 -4.69264e+02 4.63888e-06 DD step 295999 load imb.: force 61.6% pme mesh/force 1.185 Step Time 296000 592.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40025e+04 5.93365e+04 7.60340e+04 2.71707e+03 2.71601e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13671e+03 1.30013e+06 -1.51335e+05 -1.03954e+07 3.47064e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57444e+03 -9.00692e+06 1.60565e+06 -7.40127e+06 -9.29287e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00369e+02 -3.83383e+02 -5.45533e+02 4.59268e-06 DD step 296999 load imb.: force 60.1% pme mesh/force 1.088 Step Time 297000 594.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33590e+04 5.92637e+04 7.60660e+04 2.80746e+03 2.70167e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44544e+03 1.29748e+06 -1.51335e+05 -1.03938e+07 3.47940e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59972e+03 -9.00830e+06 1.60290e+06 -7.40540e+06 -9.29286e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99855e+02 -3.83383e+02 -3.08447e+02 4.64300e-06 DD step 297999 load imb.: force 61.0% pme mesh/force 1.513 Step Time 298000 596.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38899e+04 5.93255e+04 7.62716e+04 2.76827e+03 2.70052e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45812e+03 1.29783e+06 -1.51335e+05 -1.03924e+07 3.46382e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57407e+03 -9.00598e+06 1.60451e+06 -7.40147e+06 -9.29272e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00156e+02 -3.83383e+02 -6.36937e+02 4.66260e-06 DD step 298999 load imb.: force 61.0% pme mesh/force 1.148 Step Time 299000 598.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35661e+04 5.89650e+04 7.62602e+04 2.83214e+03 2.69949e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90320e+03 1.29895e+06 -1.51335e+05 -1.03916e+07 3.47225e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66641e+03 -9.00508e+06 1.60414e+06 -7.40094e+06 -9.29283e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00088e+02 -3.83383e+02 -4.22138e+02 4.58891e-06 DD step 299999 load imb.: force 61.5% pme mesh/force 1.042 Step Time 300000 600.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40759e+04 5.93969e+04 7.58922e+04 2.70372e+03 2.72136e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43210e+03 1.29810e+06 -1.51335e+05 -1.03948e+07 3.45352e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77085e+03 -9.00806e+06 1.60357e+06 -7.40448e+06 -9.29271e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99981e+02 -3.83383e+02 -4.28794e+02 4.64292e-06 DD step 300999 load imb.: force 61.1% pme mesh/force 1.051 Step Time 301000 602.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36934e+04 6.00737e+04 7.59605e+04 2.60986e+03 2.70162e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88376e+03 1.29730e+06 -1.51335e+05 -1.03928e+07 3.42784e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71701e+03 -9.00761e+06 1.60739e+06 -7.40022e+06 -9.29278e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00696e+02 -3.83383e+02 -3.84929e+02 4.59338e-06 DD step 301999 load imb.: force 61.6% pme mesh/force 1.498 Step Time 302000 604.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41615e+04 5.90895e+04 7.60152e+04 2.83303e+03 2.69994e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10390e+03 1.29809e+06 -1.51335e+05 -1.03881e+07 3.44776e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61655e+03 -9.00204e+06 1.60458e+06 -7.39747e+06 -9.29272e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00169e+02 -3.83383e+02 -4.30151e+02 4.60851e-06 DD step 302999 load imb.: force 58.8% pme mesh/force 1.491 Step Time 303000 606.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36255e+04 5.93694e+04 7.60688e+04 2.72296e+03 2.70203e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44686e+03 1.29859e+06 -1.51335e+05 -1.03901e+07 3.45110e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65303e+03 -9.00339e+06 1.60374e+06 -7.39966e+06 -9.29270e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00012e+02 -3.83383e+02 -5.59785e+02 4.64909e-06 DD step 303999 load imb.: force 60.8% pme mesh/force 1.039 Step Time 304000 608.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38015e+04 5.97513e+04 7.61211e+04 2.76418e+03 2.69465e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22344e+03 1.29633e+06 -1.51335e+05 -1.03859e+07 3.41456e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84194e+03 -9.00130e+06 1.60698e+06 -7.39431e+06 -9.29265e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00619e+02 -3.83383e+02 -4.98006e+02 4.55974e-06 DD step 304999 load imb.: force 63.2% pme mesh/force 1.069 Step Time 305000 610.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39617e+04 5.93787e+04 7.60030e+04 2.76629e+03 2.70391e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12548e+03 1.30074e+06 -1.51335e+05 -1.03942e+07 3.46955e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53990e+03 -9.00525e+06 1.60180e+06 -7.40345e+06 -9.29260e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99649e+02 -3.83383e+02 -5.45240e+02 4.65737e-06 DD step 305999 load imb.: force 62.3% pme mesh/force 1.471 Step Time 306000 612.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37941e+04 5.95870e+04 7.57324e+04 2.68155e+03 2.70779e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90472e+03 1.30221e+06 -1.51335e+05 -1.03942e+07 3.42437e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69985e+03 -9.00465e+06 1.60685e+06 -7.39780e+06 -9.29262e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00593e+02 -3.83383e+02 -4.02443e+02 4.58878e-06 DD step 306999 load imb.: force 60.5% pme mesh/force 1.583 Step Time 307000 614.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38961e+04 5.94562e+04 7.62499e+04 2.87810e+03 2.67491e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88582e+03 1.29736e+06 -1.51335e+05 -1.03996e+07 3.44756e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68983e+03 -9.01425e+06 1.60193e+06 -7.41232e+06 -9.29259e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99674e+02 -3.83383e+02 -5.73164e+02 4.58337e-06 DD step 307999 load imb.: force 61.3% pme mesh/force 1.093 Step Time 308000 616.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38228e+04 5.88016e+04 7.59031e+04 2.72815e+03 2.71149e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.53217e+03 1.29727e+06 -1.51335e+05 -1.03905e+07 3.48349e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62746e+03 -9.00516e+06 1.60354e+06 -7.40161e+06 -9.29250e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99975e+02 -3.83383e+02 -5.43089e+02 4.59221e-06 Writing checkpoint, step 308400 at Tue Aug 1 11:33:52 2017 DD step 308999 load imb.: force 60.3% pme mesh/force 1.042 Step Time 309000 618.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34560e+04 5.96882e+04 7.59287e+04 2.67798e+03 2.70837e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23627e+03 1.29703e+06 -1.51335e+05 -1.03907e+07 3.43598e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81193e+03 -9.00580e+06 1.60243e+06 -7.40337e+06 -9.29255e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99767e+02 -3.83383e+02 -4.67580e+02 4.61264e-06 DD step 309999 load imb.: force 61.0% pme mesh/force 1.041 Step Time 310000 620.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41102e+04 5.95450e+04 7.59952e+04 2.63718e+03 2.68822e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.51768e+03 1.30064e+06 -1.51335e+05 -1.03926e+07 3.46392e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81259e+03 -9.00420e+06 1.60441e+06 -7.39980e+06 -9.29247e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00137e+02 -3.83383e+02 -4.63894e+02 4.68907e-06 DD step 310999 load imb.: force 60.5% pme mesh/force 1.958 Step Time 311000 622.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38466e+04 5.96047e+04 7.56669e+04 2.76026e+03 2.70477e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.75910e+03 1.30099e+06 -1.51335e+05 -1.03934e+07 3.43961e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52543e+03 -9.00513e+06 1.60222e+06 -7.40291e+06 -9.29242e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99727e+02 -3.83383e+02 -5.12791e+02 4.51328e-06 DD step 311999 load imb.: force 60.0% pme mesh/force 1.098 Step Time 312000 624.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34027e+04 5.90068e+04 7.59313e+04 2.68080e+03 2.71640e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17030e+03 1.30251e+06 -1.51335e+05 -1.03992e+07 3.46433e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64071e+03 -9.00941e+06 1.60161e+06 -7.40780e+06 -9.29249e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99614e+02 -3.83383e+02 -5.54659e+02 4.62042e-06 DD step 312999 load imb.: force 59.6% pme mesh/force 1.483 Step Time 313000 626.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35812e+04 6.02106e+04 7.60492e+04 2.71668e+03 2.69789e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12359e+03 1.30247e+06 -1.51335e+05 -1.03996e+07 3.44309e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75504e+03 -9.00864e+06 1.60768e+06 -7.40096e+06 -9.29238e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00750e+02 -3.83383e+02 -5.65302e+02 4.60730e-06 DD step 313999 load imb.: force 59.8% pme mesh/force 1.594 Step Time 314000 628.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37347e+04 5.98189e+04 7.59523e+04 2.70901e+03 2.67476e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.68914e+03 1.29726e+06 -1.51335e+05 -1.03931e+07 3.45346e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64465e+03 -9.00735e+06 1.60603e+06 -7.40132e+06 -9.29238e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00441e+02 -3.83383e+02 -2.92720e+02 4.54897e-06 DD step 314999 load imb.: force 62.7% pme mesh/force 1.477 Step Time 315000 630.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43658e+04 5.94677e+04 7.58720e+04 2.72454e+03 2.68461e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.62896e+03 1.30023e+06 -1.51335e+05 -1.03975e+07 3.43957e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73455e+03 -9.00958e+06 1.60550e+06 -7.40408e+06 -9.29234e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00341e+02 -3.83383e+02 -4.88524e+02 4.59898e-06 DD step 315999 load imb.: force 61.2% pme mesh/force 1.478 Step Time 316000 632.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38809e+04 5.89712e+04 7.62516e+04 2.67160e+03 2.68599e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.42039e+03 1.29755e+06 -1.51335e+05 -1.03955e+07 3.46557e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64822e+03 -9.00995e+06 1.59848e+06 -7.41147e+06 -9.29232e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99029e+02 -3.83383e+02 -5.39872e+02 4.64451e-06 DD step 316999 load imb.: force 62.8% pme mesh/force 1.137 Step Time 317000 634.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39163e+04 5.96739e+04 7.56619e+04 2.78814e+03 2.69726e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27405e+03 1.30235e+06 -1.51335e+05 -1.03986e+07 3.41966e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63458e+03 -9.00846e+06 1.60098e+06 -7.40748e+06 -9.29228e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99496e+02 -3.83383e+02 -5.65597e+02 4.65738e-06 DD step 317999 load imb.: force 61.6% pme mesh/force 1.044 Step Time 318000 636.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39820e+04 5.97619e+04 7.61330e+04 2.79350e+03 2.67955e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.75945e+03 1.29542e+06 -1.51335e+05 -1.03903e+07 3.48078e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71587e+03 -9.00651e+06 1.60146e+06 -7.40505e+06 -9.29231e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99586e+02 -3.83383e+02 -4.92734e+02 4.59717e-06 DD step 318999 load imb.: force 60.6% pme mesh/force 1.119 Step Time 319000 638.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35506e+04 5.91995e+04 7.57897e+04 2.77826e+03 2.70862e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31013e+03 1.29520e+06 -1.51335e+05 -1.03901e+07 3.46918e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63273e+03 -9.00716e+06 1.60273e+06 -7.40443e+06 -9.29231e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99823e+02 -3.83383e+02 -4.82046e+02 4.58157e-06 DD step 319999 load imb.: force 62.1% pme mesh/force 1.565 Step Time 320000 640.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39863e+04 5.95255e+04 7.59166e+04 2.83862e+03 2.71838e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.19749e+03 1.29790e+06 -1.51335e+05 -1.03902e+07 3.45299e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66549e+03 -9.00375e+06 1.60450e+06 -7.39925e+06 -9.29226e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00155e+02 -3.83383e+02 -3.79693e+02 4.65642e-06 DD step 320999 load imb.: force 61.7% pme mesh/force 1.054 Step Time 321000 642.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32713e+04 5.87901e+04 7.59664e+04 2.68469e+03 2.68976e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.96998e+03 1.29916e+06 -1.51335e+05 -1.03956e+07 3.45546e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81053e+03 -9.00884e+06 1.60058e+06 -7.40825e+06 -9.29225e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99421e+02 -3.83383e+02 -4.80539e+02 4.53677e-06 DD step 321999 load imb.: force 61.7% pme mesh/force 1.047 Step Time 322000 644.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38752e+04 5.92641e+04 7.61821e+04 2.63190e+03 2.70464e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56739e+03 1.29615e+06 -1.51335e+05 -1.03922e+07 3.44071e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49534e+03 -9.00789e+06 1.60132e+06 -7.40657e+06 -9.29215e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99559e+02 -3.83383e+02 -5.23788e+02 4.62474e-06 DD step 322999 load imb.: force 63.5% pme mesh/force 1.112 Step Time 323000 646.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38209e+04 5.90678e+04 7.62135e+04 2.66720e+03 2.71165e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.87193e+03 1.29639e+06 -1.51335e+05 -1.03881e+07 3.47250e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73736e+03 -9.00285e+06 1.60153e+06 -7.40132e+06 -9.29215e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99599e+02 -3.83383e+02 -5.82734e+02 4.50948e-06 DD step 323999 load imb.: force 61.8% pme mesh/force 1.558 Step Time 324000 648.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41293e+04 5.88323e+04 7.63646e+04 2.64885e+03 2.69751e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38710e+03 1.30299e+06 -1.51335e+05 -1.04020e+07 3.41897e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56427e+03 -9.01121e+06 1.60283e+06 -7.40838e+06 -9.29215e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99842e+02 -3.83383e+02 -5.06708e+02 4.63783e-06 DD step 324999 load imb.: force 61.5% pme mesh/force 1.500 Step Time 325000 650.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40430e+04 5.94269e+04 7.60380e+04 2.59849e+03 2.70593e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07781e+03 1.29562e+06 -1.51335e+05 -1.03918e+07 3.45382e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.42584e+03 -9.00830e+06 1.59999e+06 -7.40832e+06 -9.29209e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99311e+02 -3.83383e+02 -4.38178e+02 4.62278e-06 DD step 325999 load imb.: force 60.5% pme mesh/force 1.115 Step Time 326000 652.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36339e+04 5.95163e+04 7.58662e+04 2.84793e+03 2.69858e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.92730e+03 1.29664e+06 -1.51335e+05 -1.03889e+07 3.47363e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68687e+03 -9.00438e+06 1.60501e+06 -7.39937e+06 -9.29214e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00249e+02 -3.83383e+02 -5.38608e+02 4.71806e-06 DD step 326999 load imb.: force 60.8% pme mesh/force 1.049 Step Time 327000 654.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39255e+04 5.90860e+04 7.62429e+04 2.65557e+03 2.70308e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54334e+03 1.30298e+06 -1.51335e+05 -1.03993e+07 3.41510e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71950e+03 -9.00831e+06 1.60523e+06 -7.40308e+06 -9.29207e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00291e+02 -3.83383e+02 -4.58212e+02 4.57440e-06 DD step 327999 load imb.: force 61.5% pme mesh/force 1.049 Step Time 328000 656.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43652e+04 5.96976e+04 7.60796e+04 2.67904e+03 2.69448e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96351e+03 1.30273e+06 -1.51335e+05 -1.04008e+07 3.46632e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77550e+03 -9.00919e+06 1.60711e+06 -7.40208e+06 -9.29199e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00644e+02 -3.83383e+02 -6.23961e+02 4.58325e-06 DD step 328999 load imb.: force 61.0% pme mesh/force 1.560 Step Time 329000 658.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40337e+04 5.94292e+04 7.63840e+04 2.71295e+03 2.69192e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07734e+03 1.29986e+06 -1.51335e+05 -1.03946e+07 3.42750e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83508e+03 -9.00640e+06 1.60254e+06 -7.40386e+06 -9.29194e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99788e+02 -3.83383e+02 -5.48542e+02 4.63298e-06 DD step 329999 load imb.: force 62.8% pme mesh/force 2.010 Step Time 330000 660.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41784e+04 5.96855e+04 7.54880e+04 2.66523e+03 2.74665e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17101e+03 1.29922e+06 -1.51335e+05 -1.03980e+07 3.42314e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47957e+03 -9.01073e+06 1.60519e+06 -7.40554e+06 -9.29198e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00284e+02 -3.83383e+02 -5.58065e+02 4.55133e-06 DD step 330999 load imb.: force 59.5% pme mesh/force 1.050 Step Time 331000 662.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35619e+04 5.94595e+04 7.62189e+04 2.84095e+03 2.70253e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40359e+03 1.29543e+06 -1.51335e+05 -1.03899e+07 3.44596e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48264e+03 -9.00636e+06 1.60446e+06 -7.40190e+06 -9.29195e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00147e+02 -3.83383e+02 -5.72489e+02 4.60646e-06 DD step 331999 load imb.: force 63.0% pme mesh/force 1.052 Step Time 332000 664.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39310e+04 5.94527e+04 7.60617e+04 2.68109e+03 2.70628e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.72709e+03 1.29723e+06 -1.51335e+05 -1.03892e+07 3.43430e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73556e+03 -9.00435e+06 1.60313e+06 -7.40122e+06 -9.29188e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99899e+02 -3.83383e+02 -4.18940e+02 4.52921e-06 DD step 332999 load imb.: force 62.7% pme mesh/force 1.503 Step Time 333000 666.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40372e+04 5.96763e+04 7.57986e+04 2.78012e+03 2.67801e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20221e+03 1.29660e+06 -1.51335e+05 -1.03868e+07 3.46750e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75896e+03 -9.00183e+06 1.60279e+06 -7.39904e+06 -9.29189e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99834e+02 -3.83383e+02 -5.35391e+02 4.58980e-06 DD step 333999 load imb.: force 62.7% pme mesh/force 2.368 Step Time 334000 668.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41032e+04 6.01800e+04 7.60900e+04 2.73533e+03 2.70364e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.66754e+03 1.30016e+06 -1.51335e+05 -1.03925e+07 3.45153e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70266e+03 -9.00264e+06 1.60369e+06 -7.39894e+06 -9.29180e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00004e+02 -3.83383e+02 -4.05853e+02 4.62803e-06 DD step 334999 load imb.: force 61.0% pme mesh/force 1.037 Step Time 335000 670.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40591e+04 5.88925e+04 7.59676e+04 2.63206e+03 2.67671e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24794e+03 1.29573e+06 -1.51335e+05 -1.03900e+07 3.47272e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73308e+03 -9.00653e+06 1.60451e+06 -7.40202e+06 -9.29192e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00157e+02 -3.83383e+02 -5.08618e+02 4.57030e-06 DD step 335999 load imb.: force 62.6% pme mesh/force 2.407 Step Time 336000 672.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37086e+04 5.97819e+04 7.60546e+04 2.70650e+03 2.70856e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59524e+03 1.29991e+06 -1.51335e+05 -1.03932e+07 3.44688e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68852e+03 -9.00450e+06 1.60817e+06 -7.39632e+06 -9.29183e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00842e+02 -3.83383e+02 -4.44637e+02 4.61297e-06 DD step 336999 load imb.: force 61.3% pme mesh/force 1.065 Step Time 337000 674.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39408e+04 5.96558e+04 7.58800e+04 2.66475e+03 2.68635e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37809e+03 1.30192e+06 -1.51335e+05 -1.03944e+07 3.44498e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55758e+03 -9.00438e+06 1.60436e+06 -7.40001e+06 -9.29173e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00129e+02 -3.83383e+02 -2.15196e+02 4.56740e-06 DD step 337999 load imb.: force 62.6% pme mesh/force 1.050 Step Time 338000 676.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33716e+04 5.90623e+04 7.62676e+04 2.76326e+03 2.70719e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43504e+03 1.30106e+06 -1.51335e+05 -1.03958e+07 3.47966e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47711e+03 -9.00686e+06 1.60424e+06 -7.40262e+06 -9.29177e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00106e+02 -3.83383e+02 -5.69252e+02 4.56488e-06 DD step 338999 load imb.: force 62.6% pme mesh/force 1.966 Step Time 339000 678.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34509e+04 5.89855e+04 7.61742e+04 2.72132e+03 2.72465e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22930e+03 1.29599e+06 -1.51335e+05 -1.03856e+07 3.46283e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57486e+03 -9.00191e+06 1.60567e+06 -7.39624e+06 -9.29180e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00373e+02 -3.83383e+02 -5.59177e+02 4.53924e-06 DD step 339999 load imb.: force 61.9% pme mesh/force 1.933 Step Time 340000 680.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40138e+04 5.97112e+04 7.62218e+04 2.75578e+03 2.70952e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.01087e+03 1.30257e+06 -1.51335e+05 -1.03940e+07 3.45068e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66611e+03 -9.00282e+06 1.60732e+06 -7.39550e+06 -9.29172e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00682e+02 -3.83383e+02 -4.28069e+02 4.59175e-06 DD step 340999 load imb.: force 62.2% pme mesh/force 1.035 Step Time 341000 682.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35393e+04 5.91217e+04 7.58999e+04 2.76450e+03 2.67674e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46255e+03 1.29825e+06 -1.51335e+05 -1.03905e+07 3.44003e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60655e+03 -9.00506e+06 1.60765e+06 -7.39741e+06 -9.29176e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00744e+02 -3.83383e+02 -4.12491e+02 4.66423e-06 DD step 341999 load imb.: force 62.8% pme mesh/force 1.034 Step Time 342000 684.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38899e+04 5.97067e+04 7.58970e+04 2.79624e+03 2.69814e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13963e+03 1.29658e+06 -1.51335e+05 -1.03875e+07 3.41714e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81515e+03 -9.00284e+06 1.60553e+06 -7.39732e+06 -9.29162e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00347e+02 -3.83383e+02 -4.93264e+02 4.63950e-06 DD step 342999 load imb.: force 63.1% pme mesh/force 1.038 Step Time 343000 686.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40414e+04 5.95240e+04 7.62440e+04 2.71275e+03 2.69350e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.77312e+03 1.30074e+06 -1.51335e+05 -1.03922e+07 3.44806e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63878e+03 -9.00340e+06 1.60370e+06 -7.39969e+06 -9.29157e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00006e+02 -3.83383e+02 -3.19341e+02 4.61226e-06 DD step 343999 load imb.: force 59.2% pme mesh/force 1.152 Step Time 344000 688.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36264e+04 5.98030e+04 7.61773e+04 2.76484e+03 2.72521e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.60541e+03 1.29542e+06 -1.51335e+05 -1.03890e+07 3.44157e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71038e+03 -9.00456e+06 1.60596e+06 -7.39860e+06 -9.29161e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00427e+02 -3.83383e+02 -7.06324e+02 4.67719e-06 DD step 344999 load imb.: force 63.7% pme mesh/force 1.056 Step Time 345000 690.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38005e+04 5.96756e+04 7.58386e+04 2.78072e+03 2.69441e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39236e+03 1.29650e+06 -1.51335e+05 -1.03926e+07 3.44769e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50939e+03 -9.00798e+06 1.60331e+06 -7.40468e+06 -9.29157e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99931e+02 -3.83383e+02 -4.93104e+02 4.59365e-06 DD step 345999 load imb.: force 61.2% pme mesh/force 1.061 Step Time 346000 692.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37689e+04 5.90870e+04 7.59913e+04 2.64572e+03 2.68289e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32072e+03 1.30043e+06 -1.51335e+05 -1.04000e+07 3.43252e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57190e+03 -9.01240e+06 1.60110e+06 -7.41131e+06 -9.29155e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99518e+02 -3.83383e+02 -3.92220e+02 4.62391e-06 DD step 346999 load imb.: force 60.5% pme mesh/force 1.057 Step Time 347000 694.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37330e+04 5.93986e+04 7.58797e+04 2.68102e+03 2.69991e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24593e+03 1.29963e+06 -1.51335e+05 -1.03930e+07 3.44404e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76960e+03 -9.00560e+06 1.60164e+06 -7.40396e+06 -9.29149e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99620e+02 -3.83383e+02 -5.87776e+02 4.59475e-06 DD step 347999 load imb.: force 62.0% pme mesh/force 1.589 Step Time 348000 696.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38375e+04 5.97194e+04 7.57523e+04 2.66892e+03 2.69742e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52834e+03 1.29127e+06 -1.51335e+05 -1.03865e+07 3.44532e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71837e+03 -9.00694e+06 1.60034e+06 -7.40660e+06 -9.29148e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99376e+02 -3.83383e+02 -5.62264e+02 4.62814e-06 DD step 348999 load imb.: force 61.9% pme mesh/force 1.508 Step Time 349000 698.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35737e+04 5.96096e+04 7.59219e+04 2.76970e+03 2.70555e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88032e+03 1.29930e+06 -1.51335e+05 -1.03897e+07 3.47665e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.40894e+03 -9.00276e+06 1.60464e+06 -7.39812e+06 -9.29147e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00181e+02 -3.83383e+02 -5.14421e+02 4.61562e-06 DD step 349999 load imb.: force 62.1% pme mesh/force 2.343 Step Time 350000 700.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35255e+04 5.91142e+04 7.61239e+04 2.72322e+03 2.73766e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.42382e+03 1.29513e+06 -1.51335e+05 -1.03872e+07 3.43030e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66182e+03 -9.00412e+06 1.60598e+06 -7.39814e+06 -9.29145e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00432e+02 -3.83383e+02 -4.77050e+02 4.54847e-06 DD step 350999 load imb.: force 62.3% pme mesh/force 1.579 Step Time 351000 702.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38407e+04 5.92789e+04 7.59482e+04 2.67772e+03 2.70653e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17861e+03 1.29432e+06 -1.51335e+05 -1.03875e+07 3.46579e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69307e+03 -9.00515e+06 1.60189e+06 -7.40326e+06 -9.29135e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99666e+02 -3.83383e+02 -6.82808e+02 4.52732e-06 DD step 351999 load imb.: force 60.4% pme mesh/force 1.925 Step Time 352000 704.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34551e+04 5.88461e+04 7.59693e+04 2.80148e+03 2.69401e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24168e+03 1.29586e+06 -1.51335e+05 -1.03891e+07 3.43652e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60628e+03 -9.00638e+06 1.60060e+06 -7.40578e+06 -9.29147e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99425e+02 -3.83383e+02 -5.48927e+02 4.61763e-06 DD step 352999 load imb.: force 62.7% pme mesh/force 1.029 Step Time 353000 706.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41827e+04 5.90941e+04 7.56714e+04 2.72059e+03 2.71046e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21960e+03 1.29569e+06 -1.51335e+05 -1.03887e+07 3.47971e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53516e+03 -9.00500e+06 1.60589e+06 -7.39911e+06 -9.29128e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00414e+02 -3.83383e+02 -2.80797e+02 4.50461e-06 Writing checkpoint, step 353680 at Tue Aug 1 11:48:52 2017 DD step 353999 load imb.: force 62.4% pme mesh/force 1.937 Step Time 354000 708.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35909e+04 5.88034e+04 7.62024e+04 2.75094e+03 2.70497e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18410e+03 1.30449e+06 -1.51335e+05 -1.03998e+07 3.45587e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63156e+03 -9.00787e+06 1.60192e+06 -7.40595e+06 -9.29134e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99672e+02 -3.83383e+02 -4.77416e+02 4.62196e-06 DD step 354999 load imb.: force 63.2% pme mesh/force 1.064 Step Time 355000 710.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37568e+04 5.88846e+04 7.60504e+04 2.73473e+03 2.69431e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41884e+03 1.29699e+06 -1.51335e+05 -1.03918e+07 3.44702e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86096e+03 -9.00707e+06 1.60483e+06 -7.40224e+06 -9.29134e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00217e+02 -3.83383e+02 -5.16373e+02 4.58696e-06 DD step 355999 load imb.: force 62.7% pme mesh/force 1.051 Step Time 356000 712.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38038e+04 5.91060e+04 7.60576e+04 2.70326e+03 2.70367e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37916e+03 1.29786e+06 -1.51335e+05 -1.03894e+07 3.42961e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79622e+03 -9.00366e+06 1.60165e+06 -7.40201e+06 -9.29124e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99622e+02 -3.83383e+02 -4.56281e+02 4.61025e-06 DD step 356999 load imb.: force 61.1% pme mesh/force 1.915 Step Time 357000 714.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39497e+04 5.89403e+04 7.58642e+04 2.68702e+03 2.71533e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59419e+03 1.29701e+06 -1.51335e+05 -1.03879e+07 3.49174e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67040e+03 -9.00249e+06 1.60215e+06 -7.40035e+06 -9.29128e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99714e+02 -3.83383e+02 -5.18241e+02 4.58475e-06 DD step 357999 load imb.: force 62.1% pme mesh/force 1.038 Step Time 358000 716.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39491e+04 5.90678e+04 7.61026e+04 2.71175e+03 2.69334e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51407e+03 1.29648e+06 -1.51335e+05 -1.03916e+07 3.46824e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67003e+03 -9.00687e+06 1.60353e+06 -7.40335e+06 -9.29119e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99973e+02 -3.83383e+02 -5.50449e+02 4.54755e-06 DD step 358999 load imb.: force 61.4% pme mesh/force 1.563 Step Time 359000 718.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32982e+04 5.90414e+04 7.59328e+04 2.69137e+03 2.73044e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.78772e+03 1.29458e+06 -1.51335e+05 -1.03927e+07 3.45704e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76338e+03 -9.01008e+06 1.60454e+06 -7.40554e+06 -9.29127e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00162e+02 -3.83383e+02 -4.22159e+02 4.53600e-06 DD step 359999 load imb.: force 61.1% pme mesh/force 1.117 Step Time 360000 720.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34368e+04 5.88980e+04 7.60309e+04 2.82969e+03 2.68689e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95992e+03 1.30000e+06 -1.51335e+05 -1.03933e+07 3.43060e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55192e+03 -9.00680e+06 1.60385e+06 -7.40295e+06 -9.29128e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00033e+02 -3.83383e+02 -4.82354e+02 4.63773e-06 DD step 360999 load imb.: force 62.4% pme mesh/force 1.032 Step Time 361000 722.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33972e+04 5.90630e+04 7.59213e+04 2.61861e+03 2.67874e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38488e+03 1.30292e+06 -1.51335e+05 -1.03982e+07 3.43567e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68319e+03 -9.00842e+06 1.60603e+06 -7.40240e+06 -9.29120e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00440e+02 -3.83383e+02 -4.40519e+02 4.58730e-06 DD step 361999 load imb.: force 59.9% pme mesh/force 1.045 Step Time 362000 724.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37350e+04 5.93513e+04 7.60477e+04 2.69939e+03 2.69779e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.75901e+03 1.30074e+06 -1.51335e+05 -1.03962e+07 3.40306e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71839e+03 -9.00852e+06 1.60404e+06 -7.40448e+06 -9.29120e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00068e+02 -3.83383e+02 -3.35012e+02 4.62873e-06 DD step 362999 load imb.: force 61.2% pme mesh/force 1.123 Step Time 363000 726.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38896e+04 5.88735e+04 7.57265e+04 2.68063e+03 2.69689e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.01024e+03 1.29861e+06 -1.51335e+05 -1.03910e+07 3.43000e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68769e+03 -9.00557e+06 1.60559e+06 -7.39998e+06 -9.29120e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00358e+02 -3.83383e+02 -4.78348e+02 4.69185e-06 DD step 363999 load imb.: force 60.5% pme mesh/force 1.074 Step Time 364000 728.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40389e+04 5.89407e+04 7.60469e+04 2.75094e+03 2.71623e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.85381e+03 1.29412e+06 -1.51335e+05 -1.03819e+07 3.41368e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90857e+03 -8.99932e+06 1.60201e+06 -7.39731e+06 -9.29108e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99690e+02 -3.83383e+02 -3.73166e+02 4.55799e-06 DD step 364999 load imb.: force 63.0% pme mesh/force 1.032 Step Time 365000 730.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41885e+04 5.90147e+04 7.60136e+04 2.79255e+03 2.70126e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.02226e+04 1.29526e+06 -1.51335e+05 -1.03886e+07 3.43315e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55445e+03 -9.00455e+06 1.60776e+06 -7.39679e+06 -9.29102e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00765e+02 -3.83383e+02 -5.87374e+02 4.66129e-06 DD step 365999 load imb.: force 62.8% pme mesh/force 2.023 Step Time 366000 732.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39753e+04 5.95441e+04 7.60123e+04 2.73440e+03 2.70428e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13053e+03 1.29628e+06 -1.51335e+05 -1.03855e+07 3.46840e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.44738e+03 -9.00095e+06 1.60387e+06 -7.39708e+06 -9.29106e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00036e+02 -3.83383e+02 -4.78442e+02 4.63200e-06 DD step 366999 load imb.: force 63.7% pme mesh/force 1.054 Step Time 367000 734.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36930e+04 5.90832e+04 7.60573e+04 2.74054e+03 2.70423e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00064e+04 1.29628e+06 -1.51335e+05 -1.03896e+07 3.41974e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62315e+03 -9.00520e+06 1.60116e+06 -7.40404e+06 -9.29097e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99529e+02 -3.83383e+02 -4.48630e+02 4.62889e-06 DD step 367999 load imb.: force 59.8% pme mesh/force 1.040 Step Time 368000 736.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36281e+04 5.97261e+04 7.62013e+04 2.78575e+03 2.71246e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.61638e+03 1.29534e+06 -1.51335e+05 -1.03914e+07 3.45011e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77347e+03 -9.00699e+06 1.60459e+06 -7.40240e+06 -9.29098e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00171e+02 -3.83383e+02 -5.29176e+02 4.68369e-06 DD step 368999 load imb.: force 61.3% pme mesh/force 1.041 Step Time 369000 738.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38205e+04 5.93547e+04 7.61437e+04 2.70962e+03 2.69324e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.92742e+03 1.30092e+06 -1.51335e+05 -1.03941e+07 3.44695e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52698e+03 -9.00565e+06 1.60255e+06 -7.40310e+06 -9.29095e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99789e+02 -3.83383e+02 -4.69638e+02 4.64169e-06 DD step 369999 load imb.: force 61.4% pme mesh/force 1.037 Step Time 370000 740.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38021e+04 5.97398e+04 7.61669e+04 2.86108e+03 2.69630e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.67212e+03 1.29610e+06 -1.51335e+05 -1.03922e+07 3.47594e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63130e+03 -9.00688e+06 1.60697e+06 -7.39991e+06 -9.29089e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00617e+02 -3.83383e+02 -3.77634e+02 4.56006e-06 DD step 370999 load imb.: force 61.7% pme mesh/force 1.478 Step Time 371000 742.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40376e+04 5.92415e+04 7.59931e+04 2.73934e+03 2.70101e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.34834e+03 1.29914e+06 -1.51335e+05 -1.03917e+07 3.42716e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67672e+03 -9.00454e+06 1.60272e+06 -7.40182e+06 -9.29083e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99821e+02 -3.83383e+02 -5.75017e+02 4.52683e-06 DD step 371999 load imb.: force 61.3% pme mesh/force 1.579 Step Time 372000 744.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39767e+04 5.97882e+04 7.59263e+04 2.68203e+03 2.69389e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.82632e+03 1.29892e+06 -1.51335e+05 -1.03880e+07 3.47496e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56111e+03 -9.00100e+06 1.60380e+06 -7.39720e+06 -9.29085e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00023e+02 -3.83383e+02 -4.85877e+02 4.64443e-06 DD step 372999 load imb.: force 61.4% pme mesh/force 2.853 Step Time 373000 746.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41223e+04 5.99368e+04 7.59179e+04 2.70348e+03 2.70409e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31918e+03 1.30166e+06 -1.51335e+05 -1.03968e+07 3.44908e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64487e+03 -9.00626e+06 1.60418e+06 -7.40208e+06 -9.29078e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00094e+02 -3.83383e+02 -4.27992e+02 4.65837e-06 DD step 373999 load imb.: force 61.2% pme mesh/force 1.053 Step Time 374000 748.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35984e+04 5.99200e+04 7.58759e+04 2.72195e+03 2.71767e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43868e+03 1.29872e+06 -1.51335e+05 -1.03887e+07 3.44333e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64567e+03 -9.00148e+06 1.60055e+06 -7.40092e+06 -9.29078e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99416e+02 -3.83383e+02 -4.14813e+02 4.59167e-06 DD step 374999 load imb.: force 60.1% pme mesh/force 1.035 Step Time 375000 750.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.45011e+04 5.95850e+04 7.59539e+04 2.68878e+03 2.70183e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41199e+03 1.29757e+06 -1.51335e+05 -1.03881e+07 3.45684e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62560e+03 -9.00152e+06 1.60578e+06 -7.39573e+06 -9.29070e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00395e+02 -3.83383e+02 -4.34448e+02 4.60532e-06 DD step 375999 load imb.: force 61.3% pme mesh/force 1.488 Step Time 376000 752.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37365e+04 5.98319e+04 7.60707e+04 2.78330e+03 2.70794e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.62799e+03 1.29609e+06 -1.51335e+05 -1.03900e+07 3.45501e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59159e+03 -9.00494e+06 1.60054e+06 -7.40440e+06 -9.29076e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99414e+02 -3.83383e+02 -4.93901e+02 4.64107e-06 DD step 376999 load imb.: force 60.0% pme mesh/force 1.475 Step Time 377000 754.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38187e+04 5.93911e+04 7.58129e+04 2.72403e+03 2.70758e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25547e+03 1.29774e+06 -1.51335e+05 -1.03906e+07 3.42606e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56373e+03 -9.00527e+06 1.60519e+06 -7.40008e+06 -9.29074e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00284e+02 -3.83383e+02 -4.71842e+02 4.64320e-06 DD step 377999 load imb.: force 60.9% pme mesh/force 1.946 Step Time 378000 756.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40388e+04 5.90908e+04 7.60297e+04 2.79696e+03 2.71432e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.82363e+03 1.29716e+06 -1.51335e+05 -1.03905e+07 3.44883e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50278e+03 -9.00476e+06 1.60045e+06 -7.40431e+06 -9.29059e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99396e+02 -3.83383e+02 -5.50573e+02 4.62797e-06 DD step 378999 load imb.: force 63.5% pme mesh/force 1.100 Step Time 379000 758.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38684e+04 5.92926e+04 7.62490e+04 2.79428e+03 2.71003e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43242e+03 1.29197e+06 -1.51335e+05 -1.03808e+07 3.45363e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68687e+03 -9.00016e+06 1.60730e+06 -7.39286e+06 -9.29071e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00678e+02 -3.83383e+02 -4.49377e+02 4.56621e-06 DD step 379999 load imb.: force 61.7% pme mesh/force 1.467 Step Time 380000 760.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40023e+04 5.97076e+04 7.59202e+04 2.67936e+03 2.69767e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98357e+03 1.29885e+06 -1.51335e+05 -1.03959e+07 3.44854e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64622e+03 -9.00898e+06 1.60145e+06 -7.40753e+06 -9.29061e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99585e+02 -3.83383e+02 -5.88493e+02 4.66557e-06 DD step 380999 load imb.: force 62.6% pme mesh/force 1.587 Step Time 381000 762.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38119e+04 6.01021e+04 7.59210e+04 2.70930e+03 2.69104e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35402e+03 1.29621e+06 -1.51335e+05 -1.03911e+07 3.43847e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64453e+03 -9.00641e+06 1.60368e+06 -7.40273e+06 -9.29063e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00001e+02 -3.83383e+02 -5.08779e+02 4.51595e-06 DD step 381999 load imb.: force 61.8% pme mesh/force 1.926 Step Time 382000 764.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38641e+04 5.97333e+04 7.60815e+04 2.82566e+03 2.69233e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26964e+03 1.29767e+06 -1.51335e+05 -1.03923e+07 3.43421e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50367e+03 -9.00642e+06 1.60547e+06 -7.40095e+06 -9.29059e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00336e+02 -3.83383e+02 -5.43462e+02 4.56789e-06 DD step 382999 load imb.: force 62.2% pme mesh/force 1.117 Step Time 383000 766.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38688e+04 5.98047e+04 7.62033e+04 2.71416e+03 2.71194e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43999e+03 1.29969e+06 -1.51335e+05 -1.03914e+07 3.40752e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58553e+03 -9.00323e+06 1.60405e+06 -7.39918e+06 -9.29060e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00071e+02 -3.83383e+02 -3.82344e+02 4.64251e-06 DD step 383999 load imb.: force 61.9% pme mesh/force 1.103 Step Time 384000 768.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38615e+04 5.96627e+04 7.59660e+04 2.65931e+03 2.71577e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50049e+03 1.29688e+06 -1.51335e+05 -1.03925e+07 3.46503e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63291e+03 -9.00686e+06 1.60437e+06 -7.40249e+06 -9.29052e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00130e+02 -3.83383e+02 -5.26168e+02 4.50328e-06 DD step 384999 load imb.: force 61.8% pme mesh/force 1.109 Step Time 385000 770.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36153e+04 5.92169e+04 7.62730e+04 2.81534e+03 2.69972e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21457e+03 1.29560e+06 -1.51335e+05 -1.03899e+07 3.47679e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75241e+03 -9.00595e+06 1.60137e+06 -7.40458e+06 -9.29058e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99569e+02 -3.83383e+02 -5.82411e+02 4.60599e-06 DD step 385999 load imb.: force 63.5% pme mesh/force 1.033 Step Time 386000 772.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40599e+04 5.95749e+04 7.61842e+04 2.78829e+03 2.70695e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57360e+03 1.30079e+06 -1.51335e+05 -1.03924e+07 3.50345e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67188e+03 -9.00196e+06 1.60636e+06 -7.39561e+06 -9.29049e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00502e+02 -3.83383e+02 -4.12574e+02 4.61813e-06 DD step 386999 load imb.: force 61.0% pme mesh/force 1.069 Step Time 387000 774.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35167e+04 5.92313e+04 7.59482e+04 2.71592e+03 2.69219e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.70226e+03 1.30078e+06 -1.51335e+05 -1.04011e+07 3.43667e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66525e+03 -9.01363e+06 1.60477e+06 -7.40885e+06 -9.29050e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00206e+02 -3.83383e+02 -5.51252e+02 4.58931e-06 DD step 387999 load imb.: force 61.0% pme mesh/force 1.474 Step Time 388000 776.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38111e+04 6.03863e+04 7.61826e+04 2.82092e+03 2.70494e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26673e+03 1.29435e+06 -1.51335e+05 -1.03856e+07 3.45338e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67323e+03 -9.00183e+06 1.60657e+06 -7.39526e+06 -9.29040e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00542e+02 -3.83383e+02 -4.13168e+02 4.61292e-06 DD step 388999 load imb.: force 61.5% pme mesh/force 1.501 Step Time 389000 778.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36637e+04 5.99730e+04 7.60036e+04 2.67300e+03 2.69295e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.89707e+03 1.29548e+06 -1.51335e+05 -1.03867e+07 3.44776e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66465e+03 -9.00323e+06 1.60178e+06 -7.40146e+06 -9.29033e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99645e+02 -3.83383e+02 -4.20771e+02 4.57934e-06 DD step 389999 load imb.: force 62.1% pme mesh/force 1.465 Step Time 390000 780.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43438e+04 5.97261e+04 7.60065e+04 2.68269e+03 2.67681e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47868e+03 1.29634e+06 -1.51335e+05 -1.03902e+07 3.44137e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58892e+03 -9.00522e+06 1.60698e+06 -7.39824e+06 -9.29037e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00618e+02 -3.83383e+02 -4.85844e+02 4.50403e-06 DD step 390999 load imb.: force 61.3% pme mesh/force 1.051 Step Time 391000 782.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42322e+04 5.97502e+04 7.57968e+04 2.70988e+03 2.68975e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11160e+03 1.29713e+06 -1.51335e+05 -1.03950e+07 3.45016e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72131e+03 -9.00951e+06 1.60475e+06 -7.40476e+06 -9.29039e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00201e+02 -3.83383e+02 -5.26581e+02 4.59749e-06 DD step 391999 load imb.: force 59.8% pme mesh/force 1.586 Step Time 392000 784.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40749e+04 5.94485e+04 7.61139e+04 2.79594e+03 2.70471e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.59502e+03 1.30187e+06 -1.51335e+05 -1.03965e+07 3.42537e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64962e+03 -9.00703e+06 1.60531e+06 -7.40172e+06 -9.29037e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00306e+02 -3.83383e+02 -3.32837e+02 4.68946e-06 DD step 392999 load imb.: force 61.1% pme mesh/force 1.542 Step Time 393000 786.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36489e+04 5.98384e+04 7.62034e+04 2.74120e+03 2.68044e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12789e+03 1.29978e+06 -1.51335e+05 -1.03971e+07 3.42976e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64436e+03 -9.00939e+06 1.60378e+06 -7.40561e+06 -9.29031e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00020e+02 -3.83383e+02 -5.15312e+02 4.60265e-06 DD step 393999 load imb.: force 61.0% pme mesh/force 1.923 Step Time 394000 788.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38286e+04 5.96627e+04 7.57720e+04 2.64315e+03 2.68423e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40666e+03 1.30367e+06 -1.51335e+05 -1.03992e+07 3.44233e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92915e+03 -9.00736e+06 1.60209e+06 -7.40527e+06 -9.29031e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99703e+02 -3.83383e+02 -5.94349e+02 4.60911e-06 DD step 394999 load imb.: force 64.1% pme mesh/force 1.054 Step Time 395000 790.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40935e+04 5.90488e+04 7.59351e+04 2.80781e+03 2.72155e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38081e+03 1.29487e+06 -1.51335e+05 -1.03830e+07 3.47597e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80438e+03 -8.99946e+06 1.60757e+06 -7.39189e+06 -9.29028e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00729e+02 -3.83383e+02 -4.16443e+02 4.69441e-06 DD step 395999 load imb.: force 63.3% pme mesh/force 1.478 Step Time 396000 792.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37942e+04 5.86809e+04 7.59016e+04 2.83150e+03 2.70353e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26017e+03 1.29946e+06 -1.51335e+05 -1.03917e+07 3.45258e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49996e+03 -9.00503e+06 1.60192e+06 -7.40311e+06 -9.29027e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99672e+02 -3.83383e+02 -4.66760e+02 4.68669e-06 DD step 396999 load imb.: force 62.5% pme mesh/force 2.034 Step Time 397000 794.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41484e+04 5.98391e+04 7.56939e+04 2.60566e+03 2.70674e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03409e+03 1.29725e+06 -1.51335e+05 -1.03916e+07 3.44391e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59349e+03 -9.00625e+06 1.60461e+06 -7.40165e+06 -9.29012e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00175e+02 -3.83383e+02 -5.15261e+02 4.58322e-06 Writing checkpoint, step 397520 at Tue Aug 1 12:03:53 2017 DD step 397999 load imb.: force 61.9% pme mesh/force 2.451 Step Time 398000 796.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39785e+04 5.95332e+04 7.59298e+04 2.64604e+03 2.71362e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.75582e+03 1.30098e+06 -1.51335e+05 -1.03959e+07 3.43814e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52484e+03 -9.00733e+06 1.60268e+06 -7.40465e+06 -9.29011e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99814e+02 -3.83383e+02 -5.21558e+02 4.64710e-06 DD step 398999 load imb.: force 62.8% pme mesh/force 1.492 Step Time 399000 798.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36183e+04 5.99981e+04 7.62301e+04 2.67130e+03 2.70780e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.74830e+03 1.29817e+06 -1.51335e+05 -1.03917e+07 3.44145e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66676e+03 -9.00540e+06 1.60558e+06 -7.39981e+06 -9.29013e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00357e+02 -3.83383e+02 -5.12362e+02 4.61669e-06 DD step 399999 load imb.: force 64.3% pme mesh/force 1.539 Step Time 400000 800.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44145e+04 5.92696e+04 7.61107e+04 2.67034e+03 2.70786e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52941e+03 1.29242e+06 -1.51335e+05 -1.03840e+07 3.44771e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61422e+03 -9.00271e+06 1.60801e+06 -7.39470e+06 -9.29014e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00811e+02 -3.83383e+02 -4.65254e+02 4.66499e-06 DD step 400999 load imb.: force 64.1% pme mesh/force 1.456 Step Time 401000 802.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40695e+04 5.99362e+04 7.63783e+04 2.67499e+03 2.67328e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11954e+03 1.30014e+06 -1.51335e+05 -1.03936e+07 3.42722e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63796e+03 -9.00499e+06 1.60374e+06 -7.40124e+06 -9.29008e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00013e+02 -3.83383e+02 -4.58972e+02 4.63125e-06 DD step 401999 load imb.: force 61.9% pme mesh/force 2.070 Step Time 402000 804.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39106e+04 5.98618e+04 7.58875e+04 2.66569e+03 2.68731e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.34951e+03 1.30118e+06 -1.51335e+05 -1.03918e+07 3.46401e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45002e+03 -9.00227e+06 1.60498e+06 -7.39729e+06 -9.29007e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00244e+02 -3.83383e+02 -4.08752e+02 4.58810e-06 DD step 402999 load imb.: force 63.0% pme mesh/force 1.505 Step Time 403000 806.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34446e+04 5.95886e+04 7.60460e+04 2.79411e+03 2.69894e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.65592e+03 1.29919e+06 -1.51335e+05 -1.03941e+07 3.48518e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78739e+03 -9.00612e+06 1.60330e+06 -7.40282e+06 -9.29006e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99931e+02 -3.83383e+02 -4.74603e+02 4.62427e-06 DD step 403999 load imb.: force 62.4% pme mesh/force 1.034 Step Time 404000 808.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40563e+04 6.01674e+04 7.62862e+04 2.74602e+03 2.71413e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.92966e+03 1.29492e+06 -1.51335e+05 -1.03882e+07 3.47727e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51332e+03 -9.00400e+06 1.60258e+06 -7.40142e+06 -9.29002e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99796e+02 -3.83383e+02 -4.15528e+02 4.58530e-06 DD step 404999 load imb.: force 60.6% pme mesh/force 1.497 Step Time 405000 810.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43407e+04 5.88303e+04 7.58944e+04 2.66800e+03 2.70283e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.53220e+03 1.28929e+06 -1.51335e+05 -1.03794e+07 3.41104e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61881e+03 -9.00237e+06 1.60430e+06 -7.39807e+06 -9.29000e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00118e+02 -3.83383e+02 -5.41788e+02 4.66583e-06 DD step 405999 load imb.: force 64.7% pme mesh/force 1.579 Step Time 406000 812.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39420e+04 5.94023e+04 7.60165e+04 2.65985e+03 2.70597e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.75730e+03 1.29925e+06 -1.51335e+05 -1.03913e+07 3.45528e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65072e+03 -9.00335e+06 1.60630e+06 -7.39705e+06 -9.28998e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00491e+02 -3.83383e+02 -3.64291e+02 4.63239e-06 DD step 406999 load imb.: force 63.9% pme mesh/force 1.039 Step Time 407000 814.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40231e+04 5.93763e+04 7.60382e+04 2.63241e+03 2.71755e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.48251e+03 1.30315e+06 -1.51335e+05 -1.03984e+07 3.46944e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54790e+03 -9.00665e+06 1.60334e+06 -7.40331e+06 -9.28996e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99938e+02 -3.83383e+02 -4.01669e+02 4.57763e-06 DD step 407999 load imb.: force 62.8% pme mesh/force 1.037 Step Time 408000 816.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35685e+04 5.89910e+04 7.56088e+04 2.77795e+03 2.70233e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.94730e+03 1.29961e+06 -1.51335e+05 -1.03959e+07 3.44095e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69841e+03 -9.00965e+06 1.59933e+06 -7.41032e+06 -9.28995e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99187e+02 -3.83383e+02 -4.51200e+02 4.59856e-06 DD step 408999 load imb.: force 60.3% pme mesh/force 1.485 Step Time 409000 818.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42464e+04 5.91964e+04 7.61279e+04 2.66134e+03 2.70850e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12082e+03 1.29981e+06 -1.51335e+05 -1.03952e+07 3.47024e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60083e+03 -9.00698e+06 1.60258e+06 -7.40440e+06 -9.28987e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99795e+02 -3.83383e+02 -4.06274e+02 4.60611e-06 DD step 409999 load imb.: force 63.0% pme mesh/force 1.493 Step Time 410000 820.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33905e+04 6.00593e+04 7.61648e+04 2.78341e+03 2.71804e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27706e+03 1.29625e+06 -1.51335e+05 -1.03908e+07 3.45103e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66265e+03 -9.00582e+06 1.60236e+06 -7.40346e+06 -9.28992e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99754e+02 -3.83383e+02 -4.35646e+02 4.59861e-06 DD step 410999 load imb.: force 63.4% pme mesh/force 1.518 Step Time 411000 822.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40153e+04 5.99204e+04 7.58484e+04 2.64153e+03 2.68101e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.73118e+03 1.29676e+06 -1.51335e+05 -1.03887e+07 3.45409e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54398e+03 -9.00421e+06 1.60255e+06 -7.40165e+06 -9.28980e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99790e+02 -3.83383e+02 -5.93018e+02 4.69759e-06 DD step 411999 load imb.: force 63.6% pme mesh/force 1.044 Step Time 412000 824.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38946e+04 5.99224e+04 7.60525e+04 2.66150e+03 2.69412e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08603e+03 1.30331e+06 -1.51335e+05 -1.03972e+07 3.44786e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60742e+03 -9.00558e+06 1.60101e+06 -7.40457e+06 -9.28971e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99502e+02 -3.83383e+02 -4.38017e+02 4.63043e-06 DD step 412999 load imb.: force 63.1% pme mesh/force 1.042 Step Time 413000 826.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37260e+04 5.90755e+04 7.61402e+04 2.76083e+03 2.69868e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39021e+03 1.29971e+06 -1.51335e+05 -1.03977e+07 3.47090e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68546e+03 -9.00982e+06 1.60504e+06 -7.40478e+06 -9.28985e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00255e+02 -3.83383e+02 -5.40204e+02 4.61046e-06 DD step 413999 load imb.: force 61.2% pme mesh/force 1.149 Step Time 414000 828.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40959e+04 5.97992e+04 7.58620e+04 2.62212e+03 2.69202e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44447e+03 1.29682e+06 -1.51335e+05 -1.03902e+07 3.47352e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69312e+03 -9.00459e+06 1.60503e+06 -7.39956e+06 -9.28974e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00254e+02 -3.83383e+02 -3.47930e+02 4.57587e-06 DD step 414999 load imb.: force 59.5% pme mesh/force 2.453 Step Time 415000 830.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41237e+04 5.91289e+04 7.62469e+04 2.73595e+03 2.68474e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20828e+03 1.29309e+06 -1.51335e+05 -1.03858e+07 3.46298e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92622e+03 -9.00416e+06 1.60465e+06 -7.39952e+06 -9.28980e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00182e+02 -3.83383e+02 -4.95868e+02 4.59079e-06 DD step 415999 load imb.: force 60.9% pme mesh/force 1.047 Step Time 416000 832.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35782e+04 5.90048e+04 7.60803e+04 2.67611e+03 2.70626e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.69662e+03 1.30144e+06 -1.51335e+05 -1.03952e+07 3.46363e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53625e+03 -9.00581e+06 1.60314e+06 -7.40267e+06 -9.28979e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99900e+02 -3.83383e+02 -4.67879e+02 4.62191e-06 DD step 416999 load imb.: force 63.4% pme mesh/force 1.063 Step Time 417000 834.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37853e+04 5.95561e+04 7.60807e+04 2.65645e+03 2.68641e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15426e+03 1.29995e+06 -1.51335e+05 -1.03929e+07 3.44647e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71017e+03 -9.00498e+06 1.60311e+06 -7.40187e+06 -9.28972e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99894e+02 -3.83383e+02 -4.55265e+02 4.59746e-06 DD step 417999 load imb.: force 62.5% pme mesh/force 1.989 Step Time 418000 836.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37652e+04 5.87110e+04 7.60597e+04 2.74741e+03 2.70998e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.86453e+03 1.30306e+06 -1.51335e+05 -1.03971e+07 3.47119e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62154e+03 -9.00577e+06 1.60751e+06 -7.39827e+06 -9.28971e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00717e+02 -3.83383e+02 -5.74189e+02 4.66499e-06 DD step 418999 load imb.: force 63.8% pme mesh/force 1.051 Step Time 419000 838.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34835e+04 5.93264e+04 7.59973e+04 2.60950e+03 2.69690e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.47317e+03 1.29769e+06 -1.51335e+05 -1.03909e+07 3.46721e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66638e+03 -9.00635e+06 1.60360e+06 -7.40274e+06 -9.28974e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99987e+02 -3.83383e+02 -3.76835e+02 4.59456e-06 DD step 419999 load imb.: force 62.7% pme mesh/force 1.047 Step Time 420000 840.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36751e+04 5.84106e+04 7.59512e+04 2.73955e+03 2.71226e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.83660e+03 1.29975e+06 -1.51335e+05 -1.03953e+07 3.45257e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74211e+03 -9.00786e+06 1.60388e+06 -7.40397e+06 -9.28968e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00039e+02 -3.83383e+02 -4.54409e+02 4.66388e-06 DD step 420999 load imb.: force 62.2% pme mesh/force 1.045 Step Time 421000 842.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34375e+04 5.99193e+04 7.61440e+04 2.76505e+03 2.69888e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.53057e+03 1.30116e+06 -1.51335e+05 -1.03940e+07 3.47039e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.98190e+03 -9.00373e+06 1.60853e+06 -7.39520e+06 -9.28963e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00908e+02 -3.83383e+02 -2.88384e+02 4.63233e-06 DD step 421999 load imb.: force 62.1% pme mesh/force 1.509 Step Time 422000 844.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37354e+04 5.98141e+04 7.60887e+04 2.64182e+03 2.70805e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03756e+03 1.29807e+06 -1.51335e+05 -1.03934e+07 3.46409e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69522e+03 -9.00692e+06 1.60791e+06 -7.39902e+06 -9.28954e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00792e+02 -3.83383e+02 -5.29263e+02 4.63528e-06 DD step 422999 load imb.: force 60.9% pme mesh/force 1.148 Step Time 423000 846.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35477e+04 5.93198e+04 7.61213e+04 2.75433e+03 2.69833e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25867e+03 1.29569e+06 -1.51335e+05 -1.03883e+07 3.45231e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79809e+03 -9.00467e+06 1.60248e+06 -7.40219e+06 -9.28955e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99776e+02 -3.83383e+02 -6.42752e+02 4.50931e-06 DD step 423999 load imb.: force 61.8% pme mesh/force 1.494 Step Time 424000 848.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42866e+04 5.90859e+04 7.57152e+04 2.69810e+03 2.68299e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41883e+03 1.30128e+06 -1.51335e+05 -1.03922e+07 3.43741e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80645e+03 -9.00305e+06 1.60452e+06 -7.39853e+06 -9.28954e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00158e+02 -3.83383e+02 -4.57342e+02 4.66051e-06 DD step 424999 load imb.: force 62.6% pme mesh/force 1.054 Step Time 425000 850.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40454e+04 5.92867e+04 7.61769e+04 2.72087e+03 2.70620e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.29953e+03 1.29666e+06 -1.51335e+05 -1.03899e+07 3.45859e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48168e+03 -9.00492e+06 1.60162e+06 -7.40329e+06 -9.28946e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99617e+02 -3.83383e+02 -4.62324e+02 4.68302e-06 DD step 425999 load imb.: force 60.3% pme mesh/force 2.046 Step Time 426000 852.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32816e+04 5.97920e+04 7.58750e+04 2.73374e+03 2.67952e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15611e+03 1.29964e+06 -1.51335e+05 -1.03978e+07 3.43023e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62157e+03 -9.01095e+06 1.60147e+06 -7.40948e+06 -9.28948e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99588e+02 -3.83383e+02 -5.18758e+02 4.53000e-06 DD step 426999 load imb.: force 62.3% pme mesh/force 1.483 Step Time 427000 854.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40893e+04 5.92115e+04 7.56504e+04 2.73116e+03 2.70657e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35487e+03 1.30247e+06 -1.51335e+05 -1.03992e+07 3.45455e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57795e+03 -9.00887e+06 1.60862e+06 -7.40025e+06 -9.28946e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00926e+02 -3.83383e+02 -4.06817e+02 4.63989e-06 DD step 427999 load imb.: force 60.4% pme mesh/force 1.480 Step Time 428000 856.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40395e+04 5.88793e+04 7.62035e+04 2.65361e+03 2.71834e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20246e+03 1.30358e+06 -1.51335e+05 -1.04014e+07 3.43975e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68735e+03 -9.00995e+06 1.60300e+06 -7.40695e+06 -9.28938e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99874e+02 -3.83383e+02 -4.50057e+02 4.58887e-06 DD step 428999 load imb.: force 61.3% pme mesh/force 1.043 Step Time 429000 858.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42002e+04 6.03388e+04 7.61578e+04 2.73938e+03 2.68973e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95176e+03 1.29919e+06 -1.51335e+05 -1.03938e+07 3.44990e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60269e+03 -9.00552e+06 1.60645e+06 -7.39906e+06 -9.28928e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00520e+02 -3.83383e+02 -4.54954e+02 4.64164e-06 DD step 429999 load imb.: force 63.2% pme mesh/force 1.034 Step Time 430000 860.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38333e+04 5.97221e+04 7.55844e+04 2.65428e+03 2.69736e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.66203e+03 1.30186e+06 -1.51335e+05 -1.03972e+07 3.44170e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60822e+03 -9.00722e+06 1.60040e+06 -7.40682e+06 -9.28924e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99387e+02 -3.83383e+02 -5.61409e+02 4.54509e-06 DD step 430999 load imb.: force 62.8% pme mesh/force 1.035 Step Time 431000 862.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39460e+04 5.93749e+04 7.57314e+04 2.63668e+03 2.69469e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51442e+03 1.29902e+06 -1.51335e+05 -1.03950e+07 3.45638e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76193e+03 -9.00780e+06 1.60170e+06 -7.40611e+06 -9.28934e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99630e+02 -3.83383e+02 -4.05067e+02 4.57321e-06 DD step 431999 load imb.: force 61.9% pme mesh/force 1.131 Step Time 432000 864.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33506e+04 5.95763e+04 7.60541e+04 2.82804e+03 2.70536e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.19002e+03 1.30032e+06 -1.51335e+05 -1.03948e+07 3.44726e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71659e+03 -9.00660e+06 1.60362e+06 -7.40298e+06 -9.28923e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99990e+02 -3.83383e+02 -5.37986e+02 4.57370e-06 DD step 432999 load imb.: force 61.4% pme mesh/force 1.038 Step Time 433000 866.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44638e+04 5.95951e+04 7.60672e+04 2.74304e+03 2.71152e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11876e+03 1.29603e+06 -1.51335e+05 -1.03947e+07 3.45488e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75752e+03 -9.00962e+06 1.60477e+06 -7.40485e+06 -9.28922e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00205e+02 -3.83383e+02 -5.00399e+02 4.56171e-06 DD step 433999 load imb.: force 61.5% pme mesh/force 1.548 Step Time 434000 868.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37035e+04 5.96997e+04 7.63422e+04 2.83064e+03 2.70521e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.77338e+03 1.29570e+06 -1.51335e+05 -1.03897e+07 3.43636e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82743e+03 -9.00470e+06 1.60471e+06 -7.40000e+06 -9.28920e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00193e+02 -3.83383e+02 -4.94204e+02 4.53164e-06 DD step 434999 load imb.: force 60.9% pme mesh/force 1.036 Step Time 435000 870.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38235e+04 5.97077e+04 7.57392e+04 2.65258e+03 2.70777e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04712e+03 1.29117e+06 -1.51335e+05 -1.03836e+07 3.43714e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58058e+03 -9.00475e+06 1.60296e+06 -7.40179e+06 -9.28924e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99867e+02 -3.83383e+02 -6.05328e+02 4.56888e-06 DD step 435999 load imb.: force 61.8% pme mesh/force 1.035 Step Time 436000 872.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37222e+04 5.97993e+04 7.59731e+04 2.77406e+03 2.70458e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.91442e+03 1.29291e+06 -1.51335e+05 -1.03842e+07 3.44270e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74942e+03 -9.00317e+06 1.60167e+06 -7.40150e+06 -9.28918e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99625e+02 -3.83383e+02 -4.38720e+02 4.63529e-06 DD step 436999 load imb.: force 59.6% pme mesh/force 1.603 Step Time 437000 874.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41434e+04 5.90415e+04 7.57781e+04 2.76173e+03 2.69994e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57024e+03 1.30490e+06 -1.51335e+05 -1.03988e+07 3.43812e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68750e+03 -9.00590e+06 1.60234e+06 -7.40356e+06 -9.28920e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99750e+02 -3.83383e+02 -4.09099e+02 4.55434e-06 DD step 437999 load imb.: force 61.9% pme mesh/force 1.041 Step Time 438000 876.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42196e+04 5.97447e+04 7.59482e+04 2.80422e+03 2.68902e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.48086e+03 1.29603e+06 -1.51335e+05 -1.03921e+07 3.45371e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45964e+03 -9.00728e+06 1.60452e+06 -7.40276e+06 -9.28911e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00158e+02 -3.83383e+02 -5.67982e+02 4.56070e-06 DD step 438999 load imb.: force 58.9% pme mesh/force 1.961 Step Time 439000 878.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39287e+04 5.94576e+04 7.60755e+04 2.65415e+03 2.69626e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40781e+03 1.29568e+06 -1.51335e+05 -1.03919e+07 3.45304e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58854e+03 -9.00792e+06 1.59982e+06 -7.40810e+06 -9.28903e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99279e+02 -3.83383e+02 -6.54224e+02 4.60615e-06 DD step 439999 load imb.: force 61.5% pme mesh/force 1.067 Step Time 440000 880.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37903e+04 5.92156e+04 7.60487e+04 2.69843e+03 2.68944e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.71176e+03 1.29539e+06 -1.51335e+05 -1.03885e+07 3.41427e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77859e+03 -9.00521e+06 1.60290e+06 -7.40231e+06 -9.28904e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99855e+02 -3.83383e+02 -6.09922e+02 4.77115e-06 DD step 440999 load imb.: force 59.1% pme mesh/force 1.072 Step Time 441000 882.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40738e+04 5.95219e+04 7.61698e+04 2.67757e+03 2.66503e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13471e+03 1.30095e+06 -1.51335e+05 -1.03926e+07 3.44786e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69254e+03 -9.00364e+06 1.60268e+06 -7.40095e+06 -9.28904e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99815e+02 -3.83383e+02 -4.42430e+02 4.69022e-06 DD step 441999 load imb.: force 60.8% pme mesh/force 1.500 Step Time 442000 884.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39440e+04 5.85657e+04 7.61236e+04 2.74842e+03 2.69332e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.68686e+03 1.29672e+06 -1.51335e+05 -1.03935e+07 3.46160e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58469e+03 -9.00889e+06 1.60214e+06 -7.40675e+06 -9.28898e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99712e+02 -3.83383e+02 -6.01888e+02 4.50310e-06 DD step 442999 load imb.: force 61.4% pme mesh/force 1.036 Step Time 443000 886.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40925e+04 5.89848e+04 7.58594e+04 2.69778e+03 2.71512e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.14106e+03 1.29844e+06 -1.51335e+05 -1.03922e+07 3.44849e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.44600e+03 -9.00628e+06 1.60427e+06 -7.40201e+06 -9.28896e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00111e+02 -3.83383e+02 -5.16427e+02 4.56738e-06 Writing checkpoint, step 443200 at Tue Aug 1 12:18:52 2017 DD step 443999 load imb.: force 62.3% pme mesh/force 1.182 Step Time 444000 888.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38858e+04 5.92562e+04 7.61770e+04 2.79870e+03 2.71976e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64844e+03 1.29750e+06 -1.51335e+05 -1.03901e+07 3.43689e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58188e+03 -9.00401e+06 1.60033e+06 -7.40368e+06 -9.28897e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99374e+02 -3.83383e+02 -4.07044e+02 4.60585e-06 DD step 444999 load imb.: force 62.3% pme mesh/force 1.128 Step Time 445000 890.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39386e+04 5.96836e+04 7.61049e+04 2.66909e+03 2.69854e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.86581e+03 1.29804e+06 -1.51335e+05 -1.03878e+07 3.44061e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66088e+03 -9.00179e+06 1.60254e+06 -7.39926e+06 -9.28896e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99787e+02 -3.83383e+02 -5.46597e+02 4.55279e-06 DD step 445999 load imb.: force 60.3% pme mesh/force 1.503 Step Time 446000 892.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34539e+04 5.92219e+04 7.57299e+04 2.59886e+03 2.71016e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.75001e+03 1.29819e+06 -1.51335e+05 -1.03911e+07 3.44716e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73532e+03 -9.00515e+06 1.60165e+06 -7.40350e+06 -9.28898e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99621e+02 -3.83383e+02 -4.62904e+02 4.63288e-06 DD step 446999 load imb.: force 62.5% pme mesh/force 1.051 Step Time 447000 894.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38980e+04 5.92018e+04 7.61348e+04 2.75338e+03 2.71570e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57204e+03 1.29950e+06 -1.51335e+05 -1.03896e+07 3.43189e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56488e+03 -9.00179e+06 1.60183e+06 -7.39996e+06 -9.28887e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99655e+02 -3.83383e+02 -5.52210e+02 4.50277e-06 DD step 447999 load imb.: force 61.3% pme mesh/force 1.038 Step Time 448000 896.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39502e+04 5.97123e+04 7.61315e+04 2.60605e+03 2.68498e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27308e+03 1.29477e+06 -1.51335e+05 -1.03882e+07 3.43277e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77704e+03 -9.00511e+06 1.60439e+06 -7.40072e+06 -9.28886e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00134e+02 -3.83383e+02 -4.60565e+02 4.55616e-06 DD step 448999 load imb.: force 61.7% pme mesh/force 1.043 Step Time 449000 898.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41844e+04 5.89629e+04 7.59652e+04 2.65069e+03 2.71850e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.62516e+03 1.29952e+06 -1.51335e+05 -1.03958e+07 3.45679e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68525e+03 -9.00782e+06 1.60065e+06 -7.40717e+06 -9.28880e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99435e+02 -3.83383e+02 -4.69556e+02 4.52356e-06 DD step 449999 load imb.: force 62.7% pme mesh/force 1.139 Step Time 450000 900.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38360e+04 5.93765e+04 7.59540e+04 2.81455e+03 2.70997e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05056e+03 1.30265e+06 -1.51335e+05 -1.04017e+07 3.46581e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67435e+03 -9.01089e+06 1.60373e+06 -7.40716e+06 -9.28883e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00010e+02 -3.83383e+02 -4.57407e+02 4.54224e-06 DD step 450999 load imb.: force 61.9% pme mesh/force 1.530 Step Time 451000 902.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37576e+04 5.97436e+04 7.60620e+04 2.70201e+03 2.67988e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99664e+03 1.29837e+06 -1.51335e+05 -1.03941e+07 3.43964e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66106e+03 -9.00794e+06 1.60385e+06 -7.40409e+06 -9.28883e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00034e+02 -3.83383e+02 -4.43627e+02 4.64851e-06 DD step 451999 load imb.: force 61.8% pme mesh/force 1.943 Step Time 452000 904.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37271e+04 5.91357e+04 7.60628e+04 2.76421e+03 2.69100e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35175e+03 1.29908e+06 -1.51335e+05 -1.03921e+07 3.42000e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88105e+03 -9.00530e+06 1.60119e+06 -7.40411e+06 -9.28881e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99536e+02 -3.83383e+02 -4.33879e+02 4.61758e-06 DD step 452999 load imb.: force 60.7% pme mesh/force 2.491 Step Time 453000 906.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35701e+04 5.95907e+04 7.60215e+04 2.72145e+03 2.70372e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49183e+03 1.29742e+06 -1.51335e+05 -1.03922e+07 3.45345e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74084e+03 -9.00641e+06 1.60717e+06 -7.39924e+06 -9.28877e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00654e+02 -3.83383e+02 -3.85254e+02 4.59851e-06 DD step 453999 load imb.: force 60.9% pme mesh/force 2.025 Step Time 454000 908.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38849e+04 5.91954e+04 7.58764e+04 2.67588e+03 2.69959e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.84141e+03 1.29468e+06 -1.51335e+05 -1.03875e+07 3.44553e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57539e+03 -9.00564e+06 1.60366e+06 -7.40198e+06 -9.28873e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99998e+02 -3.83383e+02 -4.96418e+02 4.63552e-06 DD step 454999 load imb.: force 61.7% pme mesh/force 1.599 Step Time 455000 910.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37473e+04 5.93183e+04 7.58568e+04 2.76981e+03 2.69401e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04825e+03 1.29902e+06 -1.51335e+05 -1.03941e+07 3.47197e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62884e+03 -9.00742e+06 1.60272e+06 -7.40469e+06 -9.28868e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99822e+02 -3.83383e+02 -5.39850e+02 4.54167e-06 DD step 455999 load imb.: force 59.6% pme mesh/force 2.498 Step Time 456000 912.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41931e+04 5.97907e+04 7.60524e+04 2.75307e+03 2.70216e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.94427e+03 1.29909e+06 -1.51335e+05 -1.03893e+07 3.47391e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68438e+03 -9.00140e+06 1.60002e+06 -7.40138e+06 -9.28861e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99317e+02 -3.83383e+02 -2.53737e+02 4.54811e-06 DD step 456999 load imb.: force 60.4% pme mesh/force 1.054 Step Time 457000 914.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44021e+04 5.92688e+04 7.59722e+04 2.80937e+03 2.72688e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.01650e+03 1.29853e+06 -1.51335e+05 -1.03902e+07 3.45936e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72697e+03 -9.00299e+06 1.59972e+06 -7.40328e+06 -9.28856e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99260e+02 -3.83383e+02 -5.10526e+02 4.52626e-06 DD step 457999 load imb.: force 60.9% pme mesh/force 1.959 Step Time 458000 916.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33997e+04 5.90365e+04 7.61449e+04 2.63190e+03 2.71326e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.67648e+03 1.29247e+06 -1.51335e+05 -1.03833e+07 3.47833e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78608e+03 -9.00254e+06 1.60092e+06 -7.40161e+06 -9.28855e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99485e+02 -3.83383e+02 -5.35299e+02 4.55603e-06 DD step 458999 load imb.: force 61.1% pme mesh/force 1.073 Step Time 459000 918.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.47524e+04 5.88915e+04 7.58289e+04 2.69455e+03 2.69173e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88917e+03 1.30159e+06 -1.51335e+05 -1.03973e+07 3.42944e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79626e+03 -9.00795e+06 1.60566e+06 -7.40229e+06 -9.28861e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00372e+02 -3.83383e+02 -3.94266e+02 4.55371e-06 DD step 459999 load imb.: force 61.9% pme mesh/force 1.530 Step Time 460000 920.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36572e+04 5.97557e+04 7.62674e+04 2.68861e+03 2.69659e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18901e+03 1.29792e+06 -1.51335e+05 -1.03863e+07 3.45209e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86833e+03 -8.99985e+06 1.60707e+06 -7.39278e+06 -9.28858e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00636e+02 -3.83383e+02 -5.01994e+02 4.67047e-06 DD step 460999 load imb.: force 64.6% pme mesh/force 1.650 Step Time 461000 922.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39940e+04 5.92801e+04 7.62533e+04 2.70228e+03 2.69911e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15480e+03 1.30076e+06 -1.51335e+05 -1.03888e+07 3.44616e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65269e+03 -8.99989e+06 1.60126e+06 -7.39863e+06 -9.28854e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99548e+02 -3.83383e+02 -4.22455e+02 4.67551e-06 DD step 461999 load imb.: force 63.5% pme mesh/force 1.049 Step Time 462000 924.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37392e+04 5.91164e+04 7.62279e+04 2.68897e+03 2.68697e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46321e+03 1.30262e+06 -1.51335e+05 -1.04008e+07 3.41646e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86344e+03 -9.01041e+06 1.60112e+06 -7.40929e+06 -9.28850e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99522e+02 -3.83383e+02 -4.28034e+02 4.62882e-06 DD step 462999 load imb.: force 61.9% pme mesh/force 1.122 Step Time 463000 926.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39692e+04 5.97262e+04 7.59589e+04 2.77152e+03 2.71650e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56095e+03 1.29724e+06 -1.51335e+05 -1.03928e+07 3.44828e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75652e+03 -9.00653e+06 1.60268e+06 -7.40385e+06 -9.28848e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99813e+02 -3.83383e+02 -3.99172e+02 4.62605e-06 DD step 463999 load imb.: force 61.7% pme mesh/force 1.047 Step Time 464000 928.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42027e+04 5.96496e+04 7.62412e+04 2.64846e+03 2.68938e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90280e+03 1.29712e+06 -1.51335e+05 -1.03895e+07 3.45799e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76433e+03 -9.00388e+06 1.60230e+06 -7.40157e+06 -9.28845e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99744e+02 -3.83383e+02 -6.26451e+02 4.49284e-06 DD step 464999 load imb.: force 61.7% pme mesh/force 1.027 Step Time 465000 930.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34310e+04 5.93724e+04 7.58873e+04 2.66655e+03 2.70795e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52015e+03 1.29527e+06 -1.51335e+05 -1.03882e+07 3.43732e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56376e+03 -9.00536e+06 1.60190e+06 -7.40346e+06 -9.28849e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99668e+02 -3.83383e+02 -4.42173e+02 4.62017e-06 DD step 465999 load imb.: force 62.9% pme mesh/force 1.035 Step Time 466000 932.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39661e+04 5.98357e+04 7.63700e+04 2.77964e+03 2.68095e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10944e+03 1.29789e+06 -1.51335e+05 -1.03889e+07 3.42787e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49500e+03 -9.00267e+06 1.60454e+06 -7.39812e+06 -9.28838e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00162e+02 -3.83383e+02 -5.92171e+02 4.65070e-06 DD step 466999 load imb.: force 60.4% pme mesh/force 1.918 Step Time 467000 934.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38090e+04 5.97509e+04 7.60878e+04 2.81284e+03 2.69892e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.48180e+03 1.29932e+06 -1.51335e+05 -1.03915e+07 3.45862e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68115e+03 -9.00328e+06 1.60253e+06 -7.40076e+06 -9.28842e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99785e+02 -3.83383e+02 -5.35477e+02 4.70955e-06 DD step 467999 load imb.: force 61.3% pme mesh/force 1.509 Step Time 468000 936.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33885e+04 5.99480e+04 7.59918e+04 2.62818e+03 2.72179e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57828e+03 1.30118e+06 -1.51335e+05 -1.03969e+07 3.44183e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.36476e+03 -9.00755e+06 1.60135e+06 -7.40620e+06 -9.28836e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99565e+02 -3.83383e+02 -4.48145e+02 4.58978e-06 DD step 468999 load imb.: force 63.2% pme mesh/force 1.481 Step Time 469000 938.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39791e+04 5.93664e+04 7.61319e+04 2.73445e+03 2.70121e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.94296e+03 1.29763e+06 -1.51335e+05 -1.03913e+07 3.44797e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62147e+03 -9.00470e+06 1.60281e+06 -7.40188e+06 -9.28828e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99839e+02 -3.83383e+02 -4.89682e+02 4.60273e-06 DD step 469999 load imb.: force 60.9% pme mesh/force 1.509 Step Time 470000 940.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32609e+04 5.98270e+04 7.63440e+04 2.78652e+03 2.69617e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00316e+04 1.29714e+06 -1.51335e+05 -1.03841e+07 3.46141e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58602e+03 -8.99784e+06 1.60190e+06 -7.39594e+06 -9.28829e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99667e+02 -3.83383e+02 -5.31327e+02 4.68750e-06 DD step 470999 load imb.: force 60.5% pme mesh/force 1.076 Step Time 471000 942.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36022e+04 6.00065e+04 7.60660e+04 2.72466e+03 2.71558e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.74321e+03 1.29878e+06 -1.51335e+05 -1.03914e+07 3.43849e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56709e+03 -9.00375e+06 1.60534e+06 -7.39841e+06 -9.28824e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00311e+02 -3.83383e+02 -5.26029e+02 4.63706e-06 DD step 471999 load imb.: force 62.3% pme mesh/force 1.114 Step Time 472000 944.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35960e+04 5.95987e+04 7.62159e+04 2.60804e+03 2.68174e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28147e+03 1.30186e+06 -1.51335e+05 -1.04005e+07 3.42055e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57954e+03 -9.01107e+06 1.60349e+06 -7.40758e+06 -9.28828e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99966e+02 -3.83383e+02 -4.64848e+02 4.64913e-06 DD step 472999 load imb.: force 61.1% pme mesh/force 1.147 Step Time 473000 946.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34651e+04 5.98017e+04 7.59366e+04 2.75247e+03 2.69815e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52570e+03 1.29658e+06 -1.51335e+05 -1.03896e+07 3.46958e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72373e+03 -9.00446e+06 1.60252e+06 -7.40194e+06 -9.28825e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99784e+02 -3.83383e+02 -5.52116e+02 4.59882e-06 DD step 473999 load imb.: force 62.7% pme mesh/force 1.986 Step Time 474000 948.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33623e+04 5.98796e+04 7.58691e+04 2.65738e+03 2.73719e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46342e+03 1.30066e+06 -1.51335e+05 -1.03968e+07 3.43364e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.34512e+03 -9.00823e+06 1.60458e+06 -7.40365e+06 -9.28817e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00170e+02 -3.83383e+02 -3.23979e+02 4.54429e-06 DD step 474999 load imb.: force 60.7% pme mesh/force 1.043 Step Time 475000 950.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38509e+04 5.94070e+04 7.61037e+04 2.65692e+03 2.68129e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37206e+03 1.30124e+06 -1.51335e+05 -1.03982e+07 3.42780e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53461e+03 -9.00923e+06 1.60943e+06 -7.39980e+06 -9.28828e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01076e+02 -3.83383e+02 -4.05040e+02 4.69973e-06 DD step 475999 load imb.: force 60.9% pme mesh/force 1.142 Step Time 476000 952.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37299e+04 5.87087e+04 7.59631e+04 2.71899e+03 2.70011e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.78350e+03 1.29650e+06 -1.51335e+05 -1.03958e+07 3.43027e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56778e+03 -9.01190e+06 1.60286e+06 -7.40904e+06 -9.28818e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99847e+02 -3.83383e+02 -4.44242e+02 4.57924e-06 DD step 476999 load imb.: force 61.5% pme mesh/force 1.202 Step Time 477000 954.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39278e+04 5.95206e+04 7.59983e+04 2.67179e+03 2.70831e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.14983e+03 1.29341e+06 -1.51335e+05 -1.03889e+07 3.46134e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64866e+03 -9.00720e+06 1.60618e+06 -7.40103e+06 -9.28812e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00468e+02 -3.83383e+02 -6.21154e+02 4.63534e-06 DD step 477999 load imb.: force 60.8% pme mesh/force 1.041 Step Time 478000 956.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40014e+04 6.00260e+04 7.61020e+04 2.78574e+03 2.68424e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10056e+03 1.29398e+06 -1.51335e+05 -1.03870e+07 3.43944e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63784e+03 -9.00450e+06 1.60382e+06 -7.40067e+06 -9.28803e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00028e+02 -3.83383e+02 -6.78997e+02 4.58931e-06 DD step 478999 load imb.: force 60.7% pme mesh/force 1.541 Step Time 479000 958.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42302e+04 5.94429e+04 7.58813e+04 2.76863e+03 2.68116e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.63787e+03 1.30135e+06 -1.51335e+05 -1.03977e+07 3.43942e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66252e+03 -9.00888e+06 1.60200e+06 -7.40688e+06 -9.28797e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99686e+02 -3.83383e+02 -3.67418e+02 4.57922e-06 DD step 479999 load imb.: force 61.1% pme mesh/force 1.544 Step Time 480000 960.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37777e+04 5.97181e+04 7.60928e+04 2.76545e+03 2.69083e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17050e+03 1.30237e+06 -1.51335e+05 -1.03987e+07 3.47473e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73715e+03 -9.00778e+06 1.60389e+06 -7.40389e+06 -9.28796e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00041e+02 -3.83383e+02 -4.00437e+02 4.60875e-06 DD step 480999 load imb.: force 61.1% pme mesh/force 2.372 Step Time 481000 962.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38861e+04 5.95916e+04 7.57940e+04 2.73499e+03 2.68930e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15177e+03 1.29752e+06 -1.51335e+05 -1.03924e+07 3.43800e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72886e+03 -9.00704e+06 1.60320e+06 -7.40384e+06 -9.28807e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99911e+02 -3.83383e+02 -6.14458e+02 4.60534e-06 DD step 481999 load imb.: force 61.6% pme mesh/force 1.045 Step Time 482000 964.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38938e+04 6.04227e+04 7.58393e+04 2.61238e+03 2.71087e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13045e+03 1.30010e+06 -1.51335e+05 -1.03986e+07 3.40385e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69766e+03 -9.01012e+06 1.60748e+06 -7.40263e+06 -9.28793e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00713e+02 -3.83383e+02 -4.02862e+02 4.61768e-06 DD step 482999 load imb.: force 61.8% pme mesh/force 1.995 Step Time 483000 966.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39623e+04 5.91473e+04 7.58987e+04 2.65321e+03 2.68275e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28914e+03 1.29669e+06 -1.51335e+05 -1.03934e+07 3.44362e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64658e+03 -9.00920e+06 1.59897e+06 -7.41023e+06 -9.28790e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99120e+02 -3.83383e+02 -5.66340e+02 4.57530e-06 DD step 483999 load imb.: force 62.8% pme mesh/force 1.047 Step Time 484000 968.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37834e+04 5.95122e+04 7.58768e+04 2.57557e+03 2.68900e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18167e+03 1.29694e+06 -1.51335e+05 -1.03916e+07 3.40410e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54427e+03 -9.00758e+06 1.60289e+06 -7.40469e+06 -9.28791e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99854e+02 -3.83383e+02 -5.86341e+02 4.57937e-06 DD step 484999 load imb.: force 61.4% pme mesh/force 1.920 Step Time 485000 970.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36487e+04 5.92417e+04 7.59141e+04 2.67624e+03 2.71759e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20311e+03 1.29844e+06 -1.51335e+05 -1.03935e+07 3.41903e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59279e+03 -9.00772e+06 1.60579e+06 -7.40193e+06 -9.28796e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00396e+02 -3.83383e+02 -4.03398e+02 4.57058e-06 Writing checkpoint, step 485920 at Tue Aug 1 12:33:52 2017 DD step 485999 load imb.: force 62.2% pme mesh/force 1.506 Step Time 486000 972.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34804e+04 5.93579e+04 7.59921e+04 2.67892e+03 2.70377e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95245e+03 1.30220e+06 -1.51335e+05 -1.03890e+07 3.45831e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79186e+03 -8.99924e+06 1.60107e+06 -7.39817e+06 -9.28792e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99514e+02 -3.83383e+02 -3.17075e+02 4.62140e-06 DD step 486999 load imb.: force 59.9% pme mesh/force 1.039 Step Time 487000 974.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38727e+04 5.88566e+04 7.59714e+04 2.62301e+03 2.70629e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24667e+03 1.30113e+06 -1.51335e+05 -1.03900e+07 3.45761e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65545e+03 -9.00134e+06 1.60441e+06 -7.39693e+06 -9.28786e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00138e+02 -3.83383e+02 -4.73696e+02 4.56479e-06 DD step 487999 load imb.: force 62.3% pme mesh/force 1.470 Step Time 488000 976.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34425e+04 5.88786e+04 7.57458e+04 2.74104e+03 2.68905e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23450e+03 1.29822e+06 -1.51335e+05 -1.03925e+07 3.40927e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78959e+03 -9.00775e+06 1.60212e+06 -7.40564e+06 -9.28787e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99709e+02 -3.83383e+02 -5.81432e+02 4.67819e-06 DD step 488999 load imb.: force 60.9% pme mesh/force 1.144 Step Time 489000 978.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36562e+04 5.91441e+04 7.58728e+04 2.66997e+03 2.68754e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13614e+03 1.29469e+06 -1.51335e+05 -1.03871e+07 3.45307e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.97642e+03 -9.00488e+06 1.60428e+06 -7.40060e+06 -9.28783e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00114e+02 -3.83383e+02 -6.36131e+02 4.62161e-06 DD step 489999 load imb.: force 62.3% pme mesh/force 1.034 Step Time 490000 980.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42013e+04 5.90171e+04 7.60953e+04 2.80725e+03 2.70223e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51261e+03 1.30082e+06 -1.51335e+05 -1.03968e+07 3.47666e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74018e+03 -9.00715e+06 1.60592e+06 -7.40123e+06 -9.28775e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00419e+02 -3.83383e+02 -4.65648e+02 4.56364e-06 DD step 490999 load imb.: force 62.4% pme mesh/force 1.042 Step Time 491000 982.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43043e+04 5.93294e+04 7.60069e+04 2.72115e+03 2.69103e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88464e+03 1.29764e+06 -1.51335e+05 -1.03862e+07 3.45391e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65786e+03 -9.00058e+06 1.60293e+06 -7.39765e+06 -9.28775e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99860e+02 -3.83383e+02 -4.17436e+02 4.60303e-06 DD step 491999 load imb.: force 60.1% pme mesh/force 1.642 Step Time 492000 984.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37708e+04 5.90575e+04 7.61787e+04 2.71634e+03 2.69438e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08316e+03 1.30023e+06 -1.51335e+05 -1.03957e+07 3.42015e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.36957e+03 -9.00846e+06 1.60467e+06 -7.40380e+06 -9.28776e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00186e+02 -3.83383e+02 -5.44158e+02 4.62645e-06 DD step 492999 load imb.: force 61.8% pme mesh/force 1.035 Step Time 493000 986.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36713e+04 5.88771e+04 7.58691e+04 2.76412e+03 2.69932e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.78366e+03 1.29765e+06 -1.51335e+05 -1.03930e+07 3.44972e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.85819e+03 -9.00740e+06 1.60165e+06 -7.40575e+06 -9.28772e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99622e+02 -3.83383e+02 -5.15513e+02 4.61968e-06 DD step 493999 load imb.: force 62.3% pme mesh/force 1.044 Step Time 494000 988.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38537e+04 5.87724e+04 7.60679e+04 2.60796e+03 2.68954e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26183e+03 1.29211e+06 -1.51335e+05 -1.03859e+07 3.46909e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65068e+03 -9.00636e+06 1.60347e+06 -7.40289e+06 -9.28770e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99961e+02 -3.83383e+02 -5.53429e+02 4.56701e-06 DD step 494999 load imb.: force 63.3% pme mesh/force 2.056 Step Time 495000 990.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38019e+04 5.96054e+04 7.60313e+04 2.66087e+03 2.70896e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54938e+03 1.29262e+06 -1.51335e+05 -1.03869e+07 3.44667e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54758e+03 -9.00584e+06 1.60533e+06 -7.40051e+06 -9.28761e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00310e+02 -3.83383e+02 -6.24765e+02 4.60054e-06 DD step 495999 load imb.: force 62.6% pme mesh/force 1.037 Step Time 496000 992.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35466e+04 5.95172e+04 7.58884e+04 2.67080e+03 2.71366e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98176e+03 1.29727e+06 -1.51335e+05 -1.03909e+07 3.42212e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64283e+03 -9.00635e+06 1.60541e+06 -7.40094e+06 -9.28762e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00324e+02 -3.83383e+02 -5.53605e+02 4.72317e-06 DD step 496999 load imb.: force 63.1% pme mesh/force 1.037 Step Time 497000 994.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43025e+04 5.91939e+04 7.56904e+04 2.70840e+03 2.70114e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.80319e+03 1.29929e+06 -1.51335e+05 -1.03980e+07 3.45127e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79010e+03 -9.01004e+06 1.60163e+06 -7.40841e+06 -9.28757e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99617e+02 -3.83383e+02 -4.81900e+02 4.49779e-06 DD step 497999 load imb.: force 61.7% pme mesh/force 1.037 Step Time 498000 996.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40151e+04 5.99521e+04 7.60459e+04 2.67490e+03 2.69018e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.55016e+03 1.29635e+06 -1.51335e+05 -1.03868e+07 3.42764e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77592e+03 -9.00164e+06 1.60537e+06 -7.39626e+06 -9.28751e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00318e+02 -3.83383e+02 -3.63675e+02 4.59957e-06 DD step 498999 load imb.: force 61.9% pme mesh/force 1.522 Step Time 499000 998.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34201e+04 5.92539e+04 7.58906e+04 2.77397e+03 2.70762e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21368e+03 1.30067e+06 -1.51335e+05 -1.03915e+07 3.43450e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59093e+03 -9.00361e+06 1.60408e+06 -7.39954e+06 -9.28757e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00075e+02 -3.83383e+02 -6.14525e+02 4.67412e-06 DD step 499999 load imb.: force 60.4% pme mesh/force 1.495 Step Time 500000 1000.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36845e+04 5.94685e+04 7.60558e+04 2.80634e+03 2.67703e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15584e+03 1.30143e+06 -1.51335e+05 -1.03976e+07 3.43987e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58783e+03 -9.00856e+06 1.60452e+06 -7.40404e+06 -9.28748e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00159e+02 -3.83383e+02 -4.69143e+02 4.56800e-06 DD step 500999 load imb.: force 62.5% pme mesh/force 1.491 Step Time 501000 1002.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43415e+04 5.97605e+04 7.59072e+04 2.78802e+03 2.70007e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09084e+03 1.29610e+06 -1.51335e+05 -1.03885e+07 3.43778e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73902e+03 -9.00377e+06 1.60450e+06 -7.39927e+06 -9.28741e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00155e+02 -3.83383e+02 -4.39576e+02 4.60045e-06 DD step 501999 load imb.: force 61.2% pme mesh/force 2.010 Step Time 502000 1004.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37351e+04 5.90757e+04 7.60426e+04 2.61153e+03 2.71168e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27518e+03 1.29709e+06 -1.51335e+05 -1.03887e+07 3.45759e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65291e+03 -9.00388e+06 1.60052e+06 -7.40336e+06 -9.28744e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99410e+02 -3.83383e+02 -5.19482e+02 4.58988e-06 DD step 502999 load imb.: force 62.6% pme mesh/force 1.518 Step Time 503000 1006.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34954e+04 5.94463e+04 7.62828e+04 2.64762e+03 2.72568e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.74143e+03 1.30299e+06 -1.51335e+05 -1.04015e+07 3.45751e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66246e+03 -9.01078e+06 1.60237e+06 -7.40841e+06 -9.28738e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99756e+02 -3.83383e+02 -3.64064e+02 4.48162e-06 DD step 503999 load imb.: force 62.7% pme mesh/force 1.498 Step Time 504000 1008.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37139e+04 5.99679e+04 7.60575e+04 2.71788e+03 2.70599e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.52754e+03 1.29461e+06 -1.51335e+05 -1.03867e+07 3.44085e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63026e+03 -9.00438e+06 1.60590e+06 -7.39849e+06 -9.28744e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00416e+02 -3.83383e+02 -3.61542e+02 4.61867e-06 DD step 504999 load imb.: force 59.6% pme mesh/force 2.827 Step Time 505000 1010.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37292e+04 5.95334e+04 7.62571e+04 2.76269e+03 2.71201e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22872e+03 1.29524e+06 -1.51335e+05 -1.03873e+07 3.42950e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71371e+03 -9.00374e+06 1.60149e+06 -7.40225e+06 -9.28734e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99592e+02 -3.83383e+02 -3.16834e+02 4.50239e-06 DD step 505999 load imb.: force 60.2% pme mesh/force 1.513 Step Time 506000 1012.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38520e+04 6.00091e+04 7.61842e+04 2.82321e+03 2.70977e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51090e+03 1.30061e+06 -1.51335e+05 -1.03916e+07 3.44282e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54647e+03 -9.00192e+06 1.60969e+06 -7.39223e+06 -9.28733e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01126e+02 -3.83383e+02 -4.80953e+02 4.62984e-06 DD step 506999 load imb.: force 63.4% pme mesh/force 1.485 Step Time 507000 1014.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34567e+04 5.95668e+04 7.58725e+04 2.73836e+03 2.72432e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28623e+03 1.29124e+06 -1.51335e+05 -1.03844e+07 3.43365e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59508e+03 -9.00543e+06 1.60730e+06 -7.39813e+06 -9.28737e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00679e+02 -3.83383e+02 -5.69685e+02 4.80087e-06 DD step 507999 load imb.: force 62.8% pme mesh/force 1.034 Step Time 508000 1016.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41374e+04 6.00060e+04 7.61488e+04 2.70110e+03 2.71042e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47246e+03 1.30093e+06 -1.51335e+05 -1.03944e+07 3.42643e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67829e+03 -9.00424e+06 1.60718e+06 -7.39707e+06 -9.28729e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00655e+02 -3.83383e+02 -3.52985e+02 4.64517e-06 DD step 508999 load imb.: force 62.6% pme mesh/force 1.043 Step Time 509000 1018.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42007e+04 5.95507e+04 7.57833e+04 2.72746e+03 2.70322e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.91351e+03 1.29650e+06 -1.51335e+05 -1.03870e+07 3.52030e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55281e+03 -9.00189e+06 1.60259e+06 -7.39930e+06 -9.28721e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99798e+02 -3.83383e+02 -4.28905e+02 4.68102e-06 DD step 509999 load imb.: force 62.0% pme mesh/force 1.585 Step Time 510000 1020.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40579e+04 5.96333e+04 7.55970e+04 2.69075e+03 2.69676e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51938e+03 1.30109e+06 -1.51335e+05 -1.03967e+07 3.44341e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48668e+03 -9.00752e+06 1.60598e+06 -7.40154e+06 -9.28724e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00431e+02 -3.83383e+02 -4.25454e+02 4.70281e-06 DD step 510999 load imb.: force 62.1% pme mesh/force 1.055 Step Time 511000 1022.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37510e+04 5.92492e+04 7.59284e+04 2.74595e+03 2.71365e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38404e+03 1.29885e+06 -1.51335e+05 -1.04003e+07 3.40896e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55533e+03 -9.01391e+06 1.60123e+06 -7.41268e+06 -9.28722e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99542e+02 -3.83383e+02 -4.76453e+02 4.60769e-06 DD step 511999 load imb.: force 61.3% pme mesh/force 1.070 Step Time 512000 1024.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38097e+04 5.98045e+04 7.58889e+04 2.66106e+03 2.69867e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17154e+03 1.29737e+06 -1.51335e+05 -1.03872e+07 3.44901e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67829e+03 -9.00168e+06 1.59996e+06 -7.40172e+06 -9.28713e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99306e+02 -3.83383e+02 -4.81252e+02 4.62092e-06 DD step 512999 load imb.: force 63.1% pme mesh/force 1.036 Step Time 513000 1026.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39229e+04 6.02549e+04 7.62327e+04 2.58068e+03 2.69915e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.97425e+03 1.29683e+06 -1.51335e+05 -1.03950e+07 3.43702e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48522e+03 -9.00973e+06 1.60454e+06 -7.40519e+06 -9.28709e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00162e+02 -3.83383e+02 -4.29919e+02 4.54678e-06 DD step 513999 load imb.: force 61.7% pme mesh/force 1.068 Step Time 514000 1028.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36505e+04 5.94960e+04 7.59913e+04 2.70195e+03 2.70103e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.60903e+03 1.29469e+06 -1.51335e+05 -1.03866e+07 3.47631e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72159e+03 -9.00327e+06 1.59742e+06 -7.40585e+06 -9.28703e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98830e+02 -3.83383e+02 -6.75453e+02 4.50706e-06 DD step 514999 load imb.: force 62.2% pme mesh/force 1.480 Step Time 515000 1030.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40224e+04 5.99697e+04 7.58205e+04 2.69295e+03 2.69389e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00875e+04 1.29677e+06 -1.51335e+05 -1.03891e+07 3.44747e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.43461e+03 -9.00322e+06 1.60947e+06 -7.39375e+06 -9.28708e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01084e+02 -3.83383e+02 -4.93193e+02 4.58506e-06 DD step 515999 load imb.: force 62.1% pme mesh/force 1.042 Step Time 516000 1032.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38938e+04 5.89448e+04 7.58054e+04 2.72209e+03 2.71878e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18486e+03 1.29446e+06 -1.51335e+05 -1.03905e+07 3.45050e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.38082e+03 -9.00871e+06 1.60618e+06 -7.40253e+06 -9.28704e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00469e+02 -3.83383e+02 -4.87452e+02 4.64874e-06 DD step 516999 load imb.: force 62.9% pme mesh/force 1.465 Step Time 517000 1034.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35271e+04 5.95279e+04 7.60778e+04 2.64453e+03 2.68770e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.86922e+03 1.29779e+06 -1.51335e+05 -1.03898e+07 3.46277e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57330e+03 -9.00465e+06 1.60569e+06 -7.39895e+06 -9.28704e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00378e+02 -3.83383e+02 -4.38579e+02 4.51819e-06 DD step 517999 load imb.: force 62.4% pme mesh/force 1.061 Step Time 518000 1036.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40793e+04 5.98626e+04 7.56412e+04 2.64644e+03 2.68034e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04926e+03 1.29915e+06 -1.51335e+05 -1.03961e+07 3.44605e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57903e+03 -9.00920e+06 1.60392e+06 -7.40527e+06 -9.28695e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00046e+02 -3.83383e+02 -4.89035e+02 4.65967e-06 DD step 518999 load imb.: force 61.9% pme mesh/force 1.046 Step Time 519000 1038.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39536e+04 5.94041e+04 7.59205e+04 2.75431e+03 2.68444e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37577e+03 1.29861e+06 -1.51335e+05 -1.03882e+07 3.45854e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55752e+03 -9.00148e+06 1.60306e+06 -7.39842e+06 -9.28699e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99885e+02 -3.83383e+02 -3.51302e+02 4.66182e-06 DD step 519999 load imb.: force 61.3% pme mesh/force 1.492 Step Time 520000 1040.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37233e+04 5.92837e+04 7.62455e+04 2.72212e+03 2.69776e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40531e+03 1.30295e+06 -1.51335e+05 -1.03978e+07 3.44510e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61638e+03 -9.00679e+06 1.60371e+06 -7.40308e+06 -9.28698e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00006e+02 -3.83383e+02 -4.57998e+02 4.63320e-06 DD step 520999 load imb.: force 61.4% pme mesh/force 1.146 Step Time 521000 1042.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36073e+04 6.01727e+04 7.58586e+04 2.82896e+03 2.70044e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32820e+03 1.29779e+06 -1.51335e+05 -1.03881e+07 3.45218e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65220e+03 -9.00165e+06 1.60475e+06 -7.39690e+06 -9.28690e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00201e+02 -3.83383e+02 -4.79311e+02 4.59285e-06 DD step 521999 load imb.: force 61.3% pme mesh/force 1.040 Step Time 522000 1044.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39897e+04 5.91973e+04 7.60079e+04 2.75847e+03 2.69623e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90106e+03 1.30094e+06 -1.51335e+05 -1.03895e+07 3.46791e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67334e+03 -9.00074e+06 1.60210e+06 -7.39864e+06 -9.28690e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99705e+02 -3.83383e+02 -6.52694e+02 4.64726e-06 DD step 522999 load imb.: force 61.4% pme mesh/force 1.037 Step Time 523000 1046.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38783e+04 5.91354e+04 7.59899e+04 2.73009e+03 2.68308e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54383e+03 1.29301e+06 -1.51335e+05 -1.03828e+07 3.47953e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48522e+03 -9.00175e+06 1.60305e+06 -7.39870e+06 -9.28694e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99883e+02 -3.83383e+02 -5.79075e+02 4.56249e-06 DD step 523999 load imb.: force 60.7% pme mesh/force 1.043 Step Time 524000 1048.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38509e+04 5.94416e+04 7.62110e+04 2.75234e+03 2.70812e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.01039e+04 1.29887e+06 -1.51335e+05 -1.03907e+07 3.44994e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49201e+03 -9.00276e+06 1.60404e+06 -7.39873e+06 -9.28680e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00068e+02 -3.83383e+02 -4.54676e+02 4.45017e-06 DD step 524999 load imb.: force 60.8% pme mesh/force 1.646 Step Time 525000 1050.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35555e+04 5.97448e+04 7.60431e+04 2.69046e+03 2.70044e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37010e+03 1.29707e+06 -1.51335e+05 -1.03943e+07 3.41334e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50568e+03 -9.00948e+06 1.60173e+06 -7.40775e+06 -9.28680e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99636e+02 -3.83383e+02 -5.02415e+02 4.66818e-06 DD step 525999 load imb.: force 61.2% pme mesh/force 1.033 Step Time 526000 1052.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34753e+04 5.91140e+04 7.59988e+04 2.67755e+03 2.71838e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30365e+03 1.29864e+06 -1.51335e+05 -1.03925e+07 3.43241e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57402e+03 -9.00654e+06 1.60210e+06 -7.40443e+06 -9.28684e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99706e+02 -3.83383e+02 -3.43345e+02 4.55174e-06 DD step 526999 load imb.: force 61.4% pme mesh/force 1.472 Step Time 527000 1054.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39845e+04 5.95098e+04 7.59738e+04 2.70854e+03 2.69336e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30620e+03 1.29721e+06 -1.51335e+05 -1.03906e+07 3.45741e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62119e+03 -9.00506e+06 1.60585e+06 -7.39921e+06 -9.28670e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00407e+02 -3.83383e+02 -4.85325e+02 4.63133e-06 DD step 527999 load imb.: force 61.5% pme mesh/force 1.056 Step Time 528000 1056.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38315e+04 5.90087e+04 7.58323e+04 2.66350e+03 2.68580e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43429e+03 1.29978e+06 -1.51335e+05 -1.03944e+07 3.46571e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55233e+03 -9.00707e+06 1.59894e+06 -7.40813e+06 -9.28673e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99115e+02 -3.83383e+02 -6.01522e+02 4.62003e-06 DD step 528999 load imb.: force 63.3% pme mesh/force 1.036 Step Time 529000 1058.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37466e+04 5.93656e+04 7.57633e+04 2.69010e+03 2.71969e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.76897e+03 1.29940e+06 -1.51335e+05 -1.03934e+07 3.45227e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56567e+03 -9.00569e+06 1.60676e+06 -7.39893e+06 -9.28675e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00577e+02 -3.83383e+02 -4.67293e+02 4.67365e-06 DD step 529999 load imb.: force 62.3% pme mesh/force 1.559 Step Time 530000 1060.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37837e+04 5.94503e+04 7.55178e+04 2.57926e+03 2.69708e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44425e+03 1.30034e+06 -1.51335e+05 -1.03960e+07 3.43487e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45507e+03 -9.00846e+06 1.60313e+06 -7.40534e+06 -9.28669e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99898e+02 -3.83383e+02 -3.75872e+02 4.53270e-06 DD step 530999 load imb.: force 60.6% pme mesh/force 1.066 Step Time 531000 1062.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40954e+04 5.93501e+04 7.60803e+04 2.65604e+03 2.66038e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.73697e+03 1.29922e+06 -1.51335e+05 -1.03905e+07 3.45564e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.39009e+03 -9.00418e+06 1.60591e+06 -7.39827e+06 -9.28668e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00418e+02 -3.83383e+02 -5.88937e+02 4.59015e-06 DD step 531999 load imb.: force 62.0% pme mesh/force 1.036 Step Time 532000 1064.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40196e+04 5.95950e+04 7.60546e+04 2.70731e+03 2.69593e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99851e+03 1.29489e+06 -1.51335e+05 -1.03852e+07 3.44215e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.38842e+03 -9.00254e+06 1.60497e+06 -7.39756e+06 -9.28667e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00243e+02 -3.83383e+02 -6.00024e+02 4.56742e-06 Writing checkpoint, step 532080 at Tue Aug 1 12:48:52 2017 DD step 532999 load imb.: force 62.7% pme mesh/force 1.064 Step Time 533000 1066.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39436e+04 5.88293e+04 7.59623e+04 2.81416e+03 2.68874e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06268e+03 1.30015e+06 -1.51335e+05 -1.03963e+07 3.45697e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84257e+03 -9.00855e+06 1.60602e+06 -7.40253e+06 -9.28674e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00439e+02 -3.83383e+02 -4.19242e+02 4.61154e-06 DD step 533999 load imb.: force 60.6% pme mesh/force 1.052 Step Time 534000 1068.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36618e+04 5.93505e+04 7.58946e+04 2.66287e+03 2.69343e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07605e+03 1.29901e+06 -1.51335e+05 -1.03930e+07 3.44703e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72318e+03 -9.00659e+06 1.60392e+06 -7.40267e+06 -9.28670e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00045e+02 -3.83383e+02 -3.58607e+02 4.49892e-06 DD step 534999 load imb.: force 61.0% pme mesh/force 1.130 Step Time 535000 1070.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35159e+04 5.90993e+04 7.58757e+04 2.81567e+03 2.68871e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40701e+03 1.29738e+06 -1.51335e+05 -1.03953e+07 3.44219e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49059e+03 -9.01071e+06 1.60617e+06 -7.40454e+06 -9.28664e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00467e+02 -3.83383e+02 -6.18053e+02 4.63798e-06 DD step 535999 load imb.: force 61.5% pme mesh/force 1.057 Step Time 536000 1072.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34587e+04 6.01489e+04 7.60547e+04 2.68593e+03 2.69304e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.79463e+03 1.29916e+06 -1.51335e+05 -1.03946e+07 3.45156e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56979e+03 -9.00764e+06 1.60301e+06 -7.40464e+06 -9.28651e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99875e+02 -3.83383e+02 -5.87570e+02 4.55336e-06 DD step 536999 load imb.: force 61.7% pme mesh/force 1.052 Step Time 537000 1074.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35060e+04 5.92171e+04 7.63472e+04 2.79821e+03 2.68369e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96466e+03 1.30078e+06 -1.51335e+05 -1.03915e+07 3.44833e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56799e+03 -9.00336e+06 1.60420e+06 -7.39916e+06 -9.28650e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00098e+02 -3.83383e+02 -5.89617e+02 4.64984e-06 DD step 537999 load imb.: force 61.5% pme mesh/force 1.479 Step Time 538000 1076.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38193e+04 5.95334e+04 7.57981e+04 2.65882e+03 2.68698e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95804e+03 1.29758e+06 -1.51335e+05 -1.03890e+07 3.46561e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49536e+03 -9.00394e+06 1.60238e+06 -7.40156e+06 -9.28644e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99759e+02 -3.83383e+02 -5.91644e+02 4.65008e-06 DD step 538999 load imb.: force 62.1% pme mesh/force 1.951 Step Time 539000 1078.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37886e+04 5.95817e+04 7.61013e+04 2.73466e+03 2.70228e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11772e+03 1.29285e+06 -1.51335e+05 -1.03826e+07 3.45960e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57998e+03 -9.00159e+06 1.60478e+06 -7.39680e+06 -9.28638e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00208e+02 -3.83383e+02 -5.33737e+02 4.72093e-06 DD step 539999 load imb.: force 61.8% pme mesh/force 1.493 Step Time 540000 1080.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41476e+04 5.89113e+04 7.64784e+04 2.83006e+03 2.68262e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16893e+03 1.30081e+06 -1.51335e+05 -1.03940e+07 3.46474e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59844e+03 -9.00494e+06 1.60324e+06 -7.40170e+06 -9.28645e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99919e+02 -3.83383e+02 -5.07416e+02 4.61934e-06 DD step 540999 load imb.: force 60.7% pme mesh/force 1.086 Step Time 541000 1082.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41914e+04 5.94932e+04 7.60185e+04 2.70680e+03 2.70244e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50318e+03 1.29894e+06 -1.51335e+05 -1.03894e+07 3.43116e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47189e+03 -9.00204e+06 1.60229e+06 -7.39975e+06 -9.28634e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99741e+02 -3.83383e+02 -5.25368e+02 4.55496e-06 DD step 541999 load imb.: force 61.8% pme mesh/force 1.515 Step Time 542000 1084.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41091e+04 5.88861e+04 7.59766e+04 2.74488e+03 2.71080e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49054e+03 1.29615e+06 -1.51335e+05 -1.03873e+07 3.47555e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82878e+03 -9.00259e+06 1.60439e+06 -7.39820e+06 -9.28638e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00134e+02 -3.83383e+02 -4.96045e+02 4.61254e-06 DD step 542999 load imb.: force 61.4% pme mesh/force 1.603 Step Time 543000 1086.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38373e+04 5.92370e+04 7.59772e+04 2.72246e+03 2.69749e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64963e+03 1.29686e+06 -1.51335e+05 -1.03894e+07 3.43620e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53802e+03 -9.00456e+06 1.60346e+06 -7.40110e+06 -9.28630e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99960e+02 -3.83383e+02 -5.04747e+02 4.65104e-06 DD step 543999 load imb.: force 62.3% pme mesh/force 1.040 Step Time 544000 1088.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37629e+04 5.95573e+04 7.55938e+04 2.74712e+03 2.69980e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35592e+03 1.30015e+06 -1.51335e+05 -1.03967e+07 3.47112e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66279e+03 -9.00852e+06 1.60375e+06 -7.40478e+06 -9.28629e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00014e+02 -3.83383e+02 -4.00104e+02 4.58005e-06 DD step 544999 load imb.: force 62.8% pme mesh/force 1.511 Step Time 545000 1090.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34806e+04 5.94291e+04 7.56139e+04 2.68149e+03 2.69769e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.84563e+03 1.30389e+06 -1.51335e+05 -1.04020e+07 3.43492e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58815e+03 -9.01148e+06 1.60879e+06 -7.40269e+06 -9.28638e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00957e+02 -3.83383e+02 -3.04615e+02 4.61753e-06 DD step 545999 load imb.: force 61.4% pme mesh/force 1.038 Step Time 546000 1092.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39309e+04 5.88061e+04 7.59685e+04 2.77460e+03 2.70138e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.36462e+03 1.29601e+06 -1.51335e+05 -1.03872e+07 3.44737e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64997e+03 -9.00354e+06 1.60313e+06 -7.40041e+06 -9.28632e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99898e+02 -3.83383e+02 -2.67715e+02 4.70852e-06 DD step 546999 load imb.: force 61.6% pme mesh/force 1.055 Step Time 547000 1094.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37853e+04 5.92235e+04 7.60123e+04 2.73309e+03 2.71374e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10505e+03 1.29903e+06 -1.51335e+05 -1.03954e+07 3.44115e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75456e+03 -9.00856e+06 1.60200e+06 -7.40656e+06 -9.28625e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99686e+02 -3.83383e+02 -3.62645e+02 4.60729e-06 DD step 547999 load imb.: force 64.8% pme mesh/force 1.367 Step Time 548000 1096.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35695e+04 5.96625e+04 7.59096e+04 2.71059e+03 2.69363e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.91734e+03 1.29390e+06 -1.51335e+05 -1.03867e+07 3.48266e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54180e+03 -9.00410e+06 1.60500e+06 -7.39910e+06 -9.28624e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00248e+02 -3.83383e+02 -4.63608e+02 4.57310e-06 DD step 548999 load imb.: force 60.5% pme mesh/force 1.546 Step Time 549000 1098.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42853e+04 6.02101e+04 7.62199e+04 2.77643e+03 2.67237e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.40084e+03 1.29519e+06 -1.51335e+05 -1.03864e+07 3.44737e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58841e+03 -9.00182e+06 1.60713e+06 -7.39468e+06 -9.28623e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00647e+02 -3.83383e+02 -5.26615e+02 4.61125e-06 DD step 549999 load imb.: force 64.6% pme mesh/force 1.052 Step Time 550000 1100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40054e+04 5.96549e+04 7.60781e+04 2.69157e+03 2.69962e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26852e+03 1.29818e+06 -1.51335e+05 -1.03904e+07 3.44049e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59448e+03 -9.00391e+06 1.60365e+06 -7.40025e+06 -9.28610e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99996e+02 -3.83383e+02 -5.05598e+02 4.60072e-06 DD step 550999 load imb.: force 61.9% pme mesh/force 1.325 Step Time 551000 1102.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37082e+04 5.92993e+04 7.56516e+04 2.70862e+03 2.69197e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03391e+03 1.29793e+06 -1.51335e+05 -1.03893e+07 3.46452e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51029e+03 -9.00420e+06 1.60370e+06 -7.40051e+06 -9.28618e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00004e+02 -3.83383e+02 -4.67923e+02 4.57135e-06 DD step 551999 load imb.: force 62.3% pme mesh/force 1.129 Step Time 552000 1104.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41406e+04 5.89597e+04 7.59459e+04 2.67051e+03 2.69716e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.91041e+03 1.29807e+06 -1.51335e+05 -1.03914e+07 3.43289e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68423e+03 -9.00601e+06 1.60717e+06 -7.39884e+06 -9.28620e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00654e+02 -3.83383e+02 -5.28090e+02 4.51336e-06 DD step 552999 load imb.: force 60.9% pme mesh/force 1.042 Step Time 553000 1106.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34568e+04 5.93360e+04 7.62056e+04 2.64407e+03 2.70360e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50701e+03 1.30386e+06 -1.51335e+05 -1.03973e+07 3.45930e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51032e+03 -9.00549e+06 1.60362e+06 -7.40187e+06 -9.28597e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99989e+02 -3.83383e+02 -4.38585e+02 4.65087e-06 DD step 553999 load imb.: force 62.6% pme mesh/force 1.080 Step Time 554000 1108.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40970e+04 5.95181e+04 7.58045e+04 2.68756e+03 2.69425e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38000e+03 1.30269e+06 -1.51335e+05 -1.03994e+07 3.44721e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70864e+03 -9.00841e+06 1.60392e+06 -7.40450e+06 -9.28609e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00046e+02 -3.83383e+02 -4.93385e+02 4.56196e-06 DD step 554999 load imb.: force 62.7% pme mesh/force 1.051 Step Time 555000 1110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38756e+04 5.87770e+04 7.61275e+04 2.73680e+03 2.71919e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.65579e+03 1.29354e+06 -1.51335e+05 -1.03820e+07 3.46392e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64529e+03 -9.00020e+06 1.60226e+06 -7.39793e+06 -9.28610e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99736e+02 -3.83383e+02 -4.86539e+02 4.54240e-06 DD step 555999 load imb.: force 61.6% pme mesh/force 1.033 Step Time 556000 1112.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35756e+04 5.97531e+04 7.57884e+04 2.71001e+03 2.70928e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.75300e+03 1.29508e+06 -1.51335e+05 -1.03882e+07 3.46263e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83563e+03 -9.00535e+06 1.60689e+06 -7.39845e+06 -9.28606e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00603e+02 -3.83383e+02 -5.48288e+02 4.61501e-06 DD step 556999 load imb.: force 61.6% pme mesh/force 1.113 Step Time 557000 1114.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36578e+04 5.94530e+04 7.62876e+04 2.72574e+03 2.70205e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30253e+03 1.30083e+06 -1.51335e+05 -1.03903e+07 3.45886e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69945e+03 -9.00104e+06 1.60183e+06 -7.39921e+06 -9.28598e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99655e+02 -3.83383e+02 -4.85985e+02 4.61883e-06 DD step 557999 load imb.: force 64.6% pme mesh/force 1.036 Step Time 558000 1116.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34562e+04 5.93744e+04 7.59968e+04 2.79439e+03 2.72271e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54075e+03 1.30031e+06 -1.51335e+05 -1.03911e+07 3.43597e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69619e+03 -9.00267e+06 1.60067e+06 -7.40201e+06 -9.28593e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99437e+02 -3.83383e+02 -3.54618e+02 4.58779e-06 DD step 558999 load imb.: force 63.6% pme mesh/force 1.037 Step Time 559000 1118.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33514e+04 5.95437e+04 7.61288e+04 2.67097e+03 2.71462e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27405e+03 1.30171e+06 -1.51335e+05 -1.03978e+07 3.45148e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55989e+03 -9.00820e+06 1.60200e+06 -7.40620e+06 -9.28594e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99687e+02 -3.83383e+02 -4.79845e+02 4.63075e-06 DD step 559999 load imb.: force 62.6% pme mesh/force 1.042 Step Time 560000 1120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38369e+04 5.94306e+04 7.57677e+04 2.76302e+03 2.69194e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32715e+03 1.30174e+06 -1.51335e+05 -1.03971e+07 3.45775e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59810e+03 -9.00750e+06 1.60264e+06 -7.40486e+06 -9.28594e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99807e+02 -3.83383e+02 -2.95298e+02 4.57728e-06 DD step 560999 load imb.: force 62.2% pme mesh/force 1.116 Step Time 561000 1122.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35269e+04 6.00132e+04 7.62045e+04 2.70911e+03 2.66858e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21640e+03 1.29889e+06 -1.51335e+05 -1.03970e+07 3.46710e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71915e+03 -9.00973e+06 1.60001e+06 -7.40972e+06 -9.28579e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99315e+02 -3.83383e+02 -6.59635e+02 4.58854e-06 DD step 561999 load imb.: force 62.1% pme mesh/force 1.943 Step Time 562000 1124.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37340e+04 5.87108e+04 7.62708e+04 2.78210e+03 2.71020e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.66982e+03 1.29894e+06 -1.51335e+05 -1.03938e+07 3.45172e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78199e+03 -9.00666e+06 1.60218e+06 -7.40448e+06 -9.28586e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99721e+02 -3.83383e+02 -4.10735e+02 4.59300e-06 DD step 562999 load imb.: force 59.7% pme mesh/force 1.550 Step Time 563000 1126.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42566e+04 5.90302e+04 7.61810e+04 2.69291e+03 2.68572e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.00590e+03 1.29497e+06 -1.51335e+05 -1.03893e+07 3.42750e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76041e+03 -9.00665e+06 1.60521e+06 -7.40144e+06 -9.28591e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00288e+02 -3.83383e+02 -5.11209e+02 4.51527e-06 DD step 563999 load imb.: force 61.2% pme mesh/force 2.470 Step Time 564000 1128.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38972e+04 5.91024e+04 7.61111e+04 2.63588e+03 2.69901e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90174e+03 1.29606e+06 -1.51335e+05 -1.03927e+07 3.47738e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74431e+03 -9.00886e+06 1.60481e+06 -7.40404e+06 -9.28587e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00213e+02 -3.83383e+02 -6.99796e+02 4.64625e-06 DD step 564999 load imb.: force 60.9% pme mesh/force 2.839 Step Time 565000 1130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37475e+04 5.92095e+04 7.55762e+04 2.76272e+03 2.69762e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31617e+03 1.29612e+06 -1.51335e+05 -1.03862e+07 3.43272e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74447e+03 -9.00274e+06 1.60006e+06 -7.40268e+06 -9.28577e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99324e+02 -3.83383e+02 -4.77729e+02 4.65476e-06 DD step 565999 load imb.: force 60.1% pme mesh/force 2.073 Step Time 566000 1132.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35237e+04 5.97797e+04 7.56452e+04 2.80847e+03 2.69765e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.89530e+03 1.30260e+06 -1.51335e+05 -1.03930e+07 3.45972e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81866e+03 -9.00269e+06 1.60420e+06 -7.39848e+06 -9.28582e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00099e+02 -3.83383e+02 -4.49729e+02 4.58421e-06 DD step 566999 load imb.: force 62.8% pme mesh/force 1.492 Step Time 567000 1134.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36145e+04 5.89178e+04 7.59234e+04 2.74259e+03 2.69646e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20960e+03 1.30192e+06 -1.51335e+05 -1.04010e+07 3.44091e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70598e+03 -9.01190e+06 1.60686e+06 -7.40504e+06 -9.28582e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00596e+02 -3.83383e+02 -5.22069e+02 4.64521e-06 DD step 567999 load imb.: force 60.5% pme mesh/force 2.053 Step Time 568000 1136.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37137e+04 5.88107e+04 7.63569e+04 2.73920e+03 2.70305e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03300e+03 1.29751e+06 -1.51335e+05 -1.03923e+07 3.43288e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78971e+03 -9.00735e+06 1.60237e+06 -7.40498e+06 -9.28578e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99757e+02 -3.83383e+02 -3.79581e+02 4.56632e-06 DD step 568999 load imb.: force 62.0% pme mesh/force 2.797 Step Time 569000 1138.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39358e+04 5.84632e+04 7.61410e+04 2.80127e+03 2.69593e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.53760e+03 1.29439e+06 -1.51335e+05 -1.03908e+07 3.42852e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56438e+03 -9.00906e+06 1.60526e+06 -7.40380e+06 -9.28579e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00297e+02 -3.83383e+02 -5.16030e+02 4.58961e-06 DD step 569999 load imb.: force 63.4% pme mesh/force 1.926 Step Time 570000 1140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33584e+04 5.96439e+04 7.58343e+04 2.68831e+03 2.72178e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.81986e+03 1.30414e+06 -1.51335e+05 -1.03956e+07 3.43942e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67683e+03 -9.00317e+06 1.60580e+06 -7.39738e+06 -9.28566e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00397e+02 -3.83383e+02 -3.82823e+02 4.72681e-06 DD step 570999 load imb.: force 61.8% pme mesh/force 1.967 Step Time 571000 1142.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40330e+04 5.89286e+04 7.59972e+04 2.73710e+03 2.69240e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.29996e+03 1.29791e+06 -1.51335e+05 -1.03918e+07 3.42715e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63270e+03 -9.00645e+06 1.60294e+06 -7.40351e+06 -9.28569e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99863e+02 -3.83383e+02 -5.28732e+02 4.53080e-06 DD step 571999 load imb.: force 63.0% pme mesh/force 1.924 Step Time 572000 1144.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35721e+04 5.86828e+04 7.60903e+04 2.61049e+03 2.68763e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.66874e+03 1.29942e+06 -1.51335e+05 -1.03963e+07 3.43970e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62395e+03 -9.00972e+06 1.60022e+06 -7.40950e+06 -9.28568e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99354e+02 -3.83383e+02 -4.39173e+02 4.57659e-06 DD step 572999 load imb.: force 61.5% pme mesh/force 2.889 Step Time 573000 1146.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40775e+04 5.95241e+04 7.61124e+04 2.74165e+03 2.70577e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.69468e+03 1.29369e+06 -1.51335e+05 -1.03846e+07 3.44643e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51967e+03 -9.00306e+06 1.59768e+06 -7.40539e+06 -9.28551e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98878e+02 -3.83383e+02 -5.65647e+02 4.56721e-06 DD step 573999 load imb.: force 60.5% pme mesh/force 1.505 Step Time 574000 1148.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39687e+04 5.90522e+04 7.58703e+04 2.76090e+03 2.70986e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24684e+03 1.29780e+06 -1.51335e+05 -1.03901e+07 3.44434e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73198e+03 -9.00448e+06 1.60357e+06 -7.40091e+06 -9.28552e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99981e+02 -3.83383e+02 -4.89446e+02 4.56536e-06 Writing checkpoint, step 574480 at Tue Aug 1 13:03:53 2017 DD step 574999 load imb.: force 61.9% pme mesh/force 1.477 Step Time 575000 1150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38245e+04 5.92308e+04 7.61666e+04 2.66468e+03 2.70069e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44604e+03 1.30226e+06 -1.51335e+05 -1.03983e+07 3.45057e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72332e+03 -9.00784e+06 1.60537e+06 -7.40247e+06 -9.28554e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00317e+02 -3.83383e+02 -4.15328e+02 4.52084e-06 DD step 575999 load imb.: force 61.1% pme mesh/force 1.965 Step Time 576000 1152.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37450e+04 5.90583e+04 7.61307e+04 2.69646e+03 2.70237e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38021e+03 1.29857e+06 -1.51335e+05 -1.03965e+07 3.43742e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75541e+03 -9.01009e+06 1.60296e+06 -7.40713e+06 -9.28554e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99866e+02 -3.83383e+02 -4.56686e+02 4.57954e-06 DD step 576999 load imb.: force 62.0% pme mesh/force 1.503 Step Time 577000 1154.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39821e+04 6.01309e+04 7.57733e+04 2.77556e+03 2.70465e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.67580e+03 1.30471e+06 -1.51335e+05 -1.03985e+07 3.45916e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57790e+03 -9.00555e+06 1.60064e+06 -7.40491e+06 -9.28537e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99432e+02 -3.83383e+02 -3.95908e+02 4.60945e-06 DD step 577999 load imb.: force 60.8% pme mesh/force 1.070 Step Time 578000 1156.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44749e+04 5.94137e+04 7.60066e+04 2.65686e+03 2.69804e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64511e+03 1.29507e+06 -1.51335e+05 -1.03916e+07 3.46093e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62836e+03 -9.00744e+06 1.60255e+06 -7.40489e+06 -9.28544e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99790e+02 -3.83383e+02 -5.01763e+02 4.49986e-06 DD step 578999 load imb.: force 62.3% pme mesh/force 1.520 Step Time 579000 1158.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33606e+04 5.97439e+04 7.62618e+04 2.91987e+03 2.71350e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08680e+03 1.29920e+06 -1.51335e+05 -1.03907e+07 3.43374e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67780e+03 -9.00333e+06 1.60487e+06 -7.39846e+06 -9.28548e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00224e+02 -3.83383e+02 -3.77824e+02 4.56753e-06 DD step 579999 load imb.: force 63.5% pme mesh/force 1.054 Step Time 580000 1160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38687e+04 6.00402e+04 7.59226e+04 2.74791e+03 2.68448e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50785e+03 1.29936e+06 -1.51335e+05 -1.03905e+07 3.41630e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60972e+03 -9.00282e+06 1.60469e+06 -7.39813e+06 -9.28542e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00191e+02 -3.83383e+02 -4.13627e+02 4.60241e-06 DD step 580999 load imb.: force 63.7% pme mesh/force 1.042 Step Time 581000 1162.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38922e+04 5.93228e+04 7.62769e+04 2.74309e+03 2.69442e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41192e+03 1.29648e+06 -1.51335e+05 -1.03897e+07 3.45105e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65116e+03 -9.00482e+06 1.59906e+06 -7.40576e+06 -9.28538e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99137e+02 -3.83383e+02 -5.93593e+02 4.54821e-06 DD step 581999 load imb.: force 61.0% pme mesh/force 2.008 Step Time 582000 1164.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41550e+04 5.98082e+04 7.57532e+04 2.69596e+03 2.68258e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88822e+03 1.29930e+06 -1.51335e+05 -1.03894e+07 3.42834e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76594e+03 -9.00223e+06 1.60478e+06 -7.39745e+06 -9.28537e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00207e+02 -3.83383e+02 -4.52616e+02 4.63931e-06 DD step 582999 load imb.: force 61.1% pme mesh/force 1.477 Step Time 583000 1166.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38216e+04 5.93310e+04 7.56876e+04 2.61119e+03 2.69738e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21947e+03 1.29675e+06 -1.51335e+05 -1.03870e+07 3.45916e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90148e+03 -9.00248e+06 1.60374e+06 -7.39874e+06 -9.28534e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00012e+02 -3.83383e+02 -5.20702e+02 4.57487e-06 DD step 583999 load imb.: force 61.4% pme mesh/force 1.117 Step Time 584000 1168.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37678e+04 5.96617e+04 7.62312e+04 2.79125e+03 2.70090e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.86556e+03 1.29949e+06 -1.51335e+05 -1.03963e+07 3.40971e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81751e+03 -9.00885e+06 1.60265e+06 -7.40620e+06 -9.28523e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99809e+02 -3.83383e+02 -5.92115e+02 4.56097e-06 DD step 584999 load imb.: force 63.3% pme mesh/force 1.048 Step Time 585000 1170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38012e+04 6.00152e+04 7.61656e+04 2.68895e+03 2.69019e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.66038e+03 1.30081e+06 -1.51335e+05 -1.03923e+07 3.43427e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79804e+03 -9.00245e+06 1.60423e+06 -7.39822e+06 -9.28520e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00104e+02 -3.83383e+02 -5.69539e+02 4.60268e-06 DD step 585999 load imb.: force 61.1% pme mesh/force 1.098 Step Time 586000 1172.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40379e+04 5.91947e+04 7.62039e+04 2.79581e+03 2.69477e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99149e+03 1.30120e+06 -1.51335e+05 -1.03908e+07 3.45709e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68976e+03 -9.00152e+06 1.60944e+06 -7.39208e+06 -9.28527e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01078e+02 -3.83383e+02 -4.51848e+02 4.56262e-06 DD step 586999 load imb.: force 63.0% pme mesh/force 1.479 Step Time 587000 1174.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37970e+04 5.95187e+04 7.57356e+04 2.70610e+03 2.69685e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.77493e+03 1.29673e+06 -1.51335e+05 -1.03877e+07 3.47592e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71695e+03 -9.00233e+06 1.60422e+06 -7.39810e+06 -9.28522e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00103e+02 -3.83383e+02 -5.12632e+02 4.61418e-06 DD step 587999 load imb.: force 62.5% pme mesh/force 1.048 Step Time 588000 1176.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34745e+04 6.02319e+04 7.58841e+04 2.74891e+03 2.71751e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08584e+03 1.30010e+06 -1.51335e+05 -1.03910e+07 3.45654e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57015e+03 -9.00254e+06 1.60418e+06 -7.39836e+06 -9.28519e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00094e+02 -3.83383e+02 -4.56276e+02 4.60352e-06 DD step 588999 load imb.: force 63.6% pme mesh/force 1.044 Step Time 589000 1178.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40525e+04 5.91415e+04 7.58482e+04 2.65941e+03 2.71064e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.62271e+03 1.29906e+06 -1.51335e+05 -1.03927e+07 3.46282e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54942e+03 -9.00533e+06 1.60272e+06 -7.40261e+06 -9.28516e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99822e+02 -3.83383e+02 -4.69193e+02 4.61573e-06 DD step 589999 load imb.: force 60.4% pme mesh/force 1.083 Step Time 590000 1180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39035e+04 5.88296e+04 7.61604e+04 2.78981e+03 2.70538e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.34828e+03 1.30262e+06 -1.51335e+05 -1.03988e+07 3.43516e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58787e+03 -9.00845e+06 1.60507e+06 -7.40338e+06 -9.28525e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00261e+02 -3.83383e+02 -3.93015e+02 4.62680e-06 DD step 590999 load imb.: force 59.4% pme mesh/force 1.667 Step Time 591000 1182.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39526e+04 5.94606e+04 7.61704e+04 2.76458e+03 2.68585e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24928e+03 1.30176e+06 -1.51335e+05 -1.03986e+07 3.44365e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60614e+03 -9.00870e+06 1.60494e+06 -7.40376e+06 -9.28518e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00237e+02 -3.83383e+02 -4.02940e+02 4.67599e-06 DD step 591999 load imb.: force 64.0% pme mesh/force 1.061 Step Time 592000 1184.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.31926e+04 5.97110e+04 7.59179e+04 2.77136e+03 2.68310e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27672e+03 1.29695e+06 -1.51335e+05 -1.03930e+07 3.44392e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64759e+03 -9.00858e+06 1.60055e+06 -7.40804e+06 -9.28509e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99415e+02 -3.83383e+02 -5.96555e+02 4.54951e-06 DD step 592999 load imb.: force 62.1% pme mesh/force 1.033 Step Time 593000 1186.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41213e+04 5.94704e+04 7.59460e+04 2.68847e+03 2.70121e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12611e+03 1.29699e+06 -1.51335e+05 -1.03898e+07 3.44107e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64625e+03 -9.00473e+06 1.60323e+06 -7.40150e+06 -9.28514e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99917e+02 -3.83383e+02 -5.03178e+02 4.61357e-06 DD step 593999 load imb.: force 63.1% pme mesh/force 1.464 Step Time 594000 1188.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41765e+04 5.90971e+04 7.61532e+04 2.75317e+03 2.71978e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54144e+03 1.29803e+06 -1.51335e+05 -1.03929e+07 3.48123e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81260e+03 -9.00564e+06 1.60683e+06 -7.39881e+06 -9.28508e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00590e+02 -3.83383e+02 -4.03755e+02 4.57145e-06 DD step 594999 load imb.: force 60.5% pme mesh/force 1.577 Step Time 595000 1190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41997e+04 5.90132e+04 7.58611e+04 2.65864e+03 2.68671e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08253e+03 1.30113e+06 -1.51335e+05 -1.03980e+07 3.40640e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70492e+03 -9.00980e+06 1.60406e+06 -7.40574e+06 -9.28506e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00072e+02 -3.83383e+02 -3.58715e+02 4.63803e-06 DD step 595999 load imb.: force 61.2% pme mesh/force 1.111 Step Time 596000 1192.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39867e+04 5.92861e+04 7.57283e+04 2.64123e+03 2.70904e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38473e+03 1.30350e+06 -1.51335e+05 -1.03978e+07 3.44347e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82603e+03 -9.00626e+06 1.60400e+06 -7.40226e+06 -9.28510e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00061e+02 -3.83383e+02 -4.97320e+02 4.62897e-06 DD step 596999 load imb.: force 63.6% pme mesh/force 1.081 Step Time 597000 1194.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40658e+04 5.98231e+04 7.60084e+04 2.77458e+03 2.69236e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99905e+03 1.29668e+06 -1.51335e+05 -1.03939e+07 3.45394e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70806e+03 -9.00873e+06 1.60373e+06 -7.40500e+06 -9.28489e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00010e+02 -3.83383e+02 -6.87564e+02 4.48994e-06 DD step 597999 load imb.: force 63.7% pme mesh/force 1.137 Step Time 598000 1196.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37858e+04 5.93368e+04 7.61697e+04 2.85920e+03 2.69766e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.14318e+03 1.29977e+06 -1.51335e+05 -1.03963e+07 3.42970e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87879e+03 -9.00838e+06 1.60740e+06 -7.40099e+06 -9.28506e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00696e+02 -3.83383e+02 -3.89390e+02 4.65360e-06 DD step 598999 load imb.: force 61.2% pme mesh/force 1.985 Step Time 599000 1198.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37851e+04 5.90339e+04 7.59445e+04 2.72507e+03 2.70219e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.70716e+03 1.29498e+06 -1.51335e+05 -1.03864e+07 3.44910e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47183e+03 -9.00358e+06 1.60238e+06 -7.40120e+06 -9.28498e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99757e+02 -3.83383e+02 -5.65516e+02 4.57440e-06 DD step 599999 load imb.: force 64.0% pme mesh/force 1.041 Step Time 600000 1200.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38973e+04 5.94753e+04 7.62708e+04 2.65099e+03 2.70211e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.72309e+03 1.29880e+06 -1.51335e+05 -1.03908e+07 3.48013e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80283e+03 -9.00274e+06 1.60457e+06 -7.39817e+06 -9.28488e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00168e+02 -3.83383e+02 -4.48955e+02 4.57416e-06 DD step 600999 load imb.: force 64.5% pme mesh/force 1.049 Step Time 601000 1202.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37505e+04 5.94388e+04 7.57844e+04 2.76476e+03 2.69928e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26764e+03 1.29575e+06 -1.51335e+05 -1.03953e+07 3.42281e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55901e+03 -9.01215e+06 1.60162e+06 -7.41053e+06 -9.28491e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99616e+02 -3.83383e+02 -4.52583e+02 4.62006e-06 DD step 601999 load imb.: force 62.9% pme mesh/force 1.035 Step Time 602000 1204.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34647e+04 6.03832e+04 7.60650e+04 2.68010e+03 2.69108e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.84939e+03 1.29727e+06 -1.51335e+05 -1.03905e+07 3.43189e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68108e+03 -9.00521e+06 1.60886e+06 -7.39635e+06 -9.28488e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00970e+02 -3.83383e+02 -4.22300e+02 4.57358e-06 DD step 602999 load imb.: force 63.9% pme mesh/force 1.499 Step Time 603000 1206.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37460e+04 5.93492e+04 7.59392e+04 2.68802e+03 2.69053e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28862e+03 1.29986e+06 -1.51335e+05 -1.03938e+07 3.43280e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71766e+03 -9.00627e+06 1.60268e+06 -7.40359e+06 -9.28485e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99815e+02 -3.83383e+02 -5.90130e+02 4.64227e-06 DD step 603999 load imb.: force 61.8% pme mesh/force 1.643 Step Time 604000 1208.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38163e+04 5.95137e+04 7.61780e+04 2.58850e+03 2.69746e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.91790e+03 1.29673e+06 -1.51335e+05 -1.03916e+07 3.43598e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72242e+03 -9.00718e+06 1.60424e+06 -7.40294e+06 -9.28480e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00106e+02 -3.83383e+02 -5.14384e+02 4.58157e-06 DD step 604999 load imb.: force 59.8% pme mesh/force 1.036 Step Time 605000 1210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40423e+04 5.90780e+04 7.59055e+04 2.70915e+03 2.70523e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47913e+03 1.29778e+06 -1.51335e+05 -1.03955e+07 3.43109e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.85187e+03 -9.00962e+06 1.60316e+06 -7.40646e+06 -9.28476e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99904e+02 -3.83383e+02 -5.58922e+02 4.59430e-06 DD step 605999 load imb.: force 60.4% pme mesh/force 1.925 Step Time 606000 1212.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39139e+04 5.92950e+04 7.60650e+04 2.64917e+03 2.68991e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26258e+03 1.29675e+06 -1.51335e+05 -1.03927e+07 3.43084e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56768e+03 -9.00832e+06 1.60238e+06 -7.40594e+06 -9.28469e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99758e+02 -3.83383e+02 -4.92564e+02 4.58995e-06 DD step 606999 load imb.: force 60.9% pme mesh/force 1.480 Step Time 607000 1214.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37698e+04 5.97779e+04 7.57793e+04 2.67139e+03 2.69080e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51202e+03 1.30507e+06 -1.51335e+05 -1.03999e+07 3.43090e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.40786e+03 -9.00700e+06 1.60412e+06 -7.40288e+06 -9.28468e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00083e+02 -3.83383e+02 -3.91575e+02 4.60217e-06 DD step 607999 load imb.: force 60.6% pme mesh/force 1.559 Step Time 608000 1216.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32097e+04 5.93677e+04 7.55410e+04 2.62402e+03 2.69208e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00986e+04 1.29568e+06 -1.51335e+05 -1.03926e+07 3.45488e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61020e+03 -9.00937e+06 1.60208e+06 -7.40729e+06 -9.28469e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99701e+02 -3.83383e+02 -6.47026e+02 4.55443e-06 DD step 608999 load imb.: force 61.7% pme mesh/force 1.478 Step Time 609000 1218.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37167e+04 5.98697e+04 7.59810e+04 2.66014e+03 2.70016e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.48341e+03 1.30050e+06 -1.51335e+05 -1.03941e+07 3.44525e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71969e+03 -9.00510e+06 1.60541e+06 -7.39969e+06 -9.28470e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00324e+02 -3.83383e+02 -3.80925e+02 4.59222e-06 DD step 609999 load imb.: force 63.4% pme mesh/force 1.047 Step Time 610000 1220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36610e+04 5.95214e+04 7.57635e+04 2.67287e+03 2.69611e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24925e+03 1.29563e+06 -1.51335e+05 -1.03883e+07 3.43537e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80012e+03 -9.00501e+06 1.60094e+06 -7.40407e+06 -9.28466e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99488e+02 -3.83383e+02 -4.56686e+02 4.58893e-06 DD step 610999 load imb.: force 61.6% pme mesh/force 1.570 Step Time 611000 1222.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43587e+04 5.88314e+04 7.56726e+04 2.63756e+03 2.69865e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46832e+03 1.29732e+06 -1.51335e+05 -1.03935e+07 3.40959e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74401e+03 -9.00874e+06 1.60492e+06 -7.40382e+06 -9.28461e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00233e+02 -3.83383e+02 -5.42516e+02 4.55598e-06 DD step 611999 load imb.: force 61.9% pme mesh/force 1.470 Step Time 612000 1224.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38176e+04 5.93541e+04 7.59069e+04 2.71127e+03 2.71947e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46927e+03 1.30029e+06 -1.51335e+05 -1.03941e+07 3.44735e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68434e+03 -9.00549e+06 1.60445e+06 -7.40104e+06 -9.28457e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00145e+02 -3.83383e+02 -6.04717e+02 4.60154e-06 DD step 612999 load imb.: force 61.5% pme mesh/force 1.048 Step Time 613000 1226.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37956e+04 5.96771e+04 7.60478e+04 2.67335e+03 2.68519e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.86677e+03 1.29572e+06 -1.51335e+05 -1.03895e+07 3.43381e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65783e+03 -9.00618e+06 1.59803e+06 -7.40815e+06 -9.28450e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98944e+02 -3.83383e+02 -4.76540e+02 4.60554e-06 DD step 613999 load imb.: force 62.8% pme mesh/force 1.050 Step Time 614000 1228.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39869e+04 5.96663e+04 7.60546e+04 2.72272e+03 2.68686e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.79530e+03 1.30281e+06 -1.51335e+05 -1.03980e+07 3.43593e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80601e+03 -9.00723e+06 1.60452e+06 -7.40271e+06 -9.28448e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00159e+02 -3.83383e+02 -5.46575e+02 4.54378e-06 DD step 614999 load imb.: force 62.0% pme mesh/force 1.061 Step Time 615000 1230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36131e+04 5.90986e+04 7.63495e+04 2.82692e+03 2.70225e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45762e+03 1.29890e+06 -1.51335e+05 -1.03896e+07 3.41967e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60947e+03 -9.00288e+06 1.60226e+06 -7.40062e+06 -9.28448e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99736e+02 -3.83383e+02 -4.30681e+02 4.60804e-06 DD step 615999 load imb.: force 60.4% pme mesh/force 1.037 Step Time 616000 1232.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39093e+04 5.95379e+04 7.63581e+04 2.59515e+03 2.68197e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16305e+03 1.30021e+06 -1.51335e+05 -1.03919e+07 3.47455e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67829e+03 -9.00319e+06 1.60167e+06 -7.40152e+06 -9.28446e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99625e+02 -3.83383e+02 -3.68764e+02 4.72545e-06 DD step 616999 load imb.: force 60.6% pme mesh/force 1.039 Step Time 617000 1234.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37963e+04 5.87256e+04 7.60513e+04 2.86198e+03 2.71237e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22009e+03 1.29613e+06 -1.51335e+05 -1.03965e+07 3.44430e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45328e+03 -9.01306e+06 1.60202e+06 -7.41104e+06 -9.28445e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99691e+02 -3.83383e+02 -4.90728e+02 4.57951e-06 DD step 617999 load imb.: force 62.0% pme mesh/force 1.047 Step Time 618000 1236.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38709e+04 5.98186e+04 7.62416e+04 2.77361e+03 2.68982e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30047e+03 1.29821e+06 -1.51335e+05 -1.03896e+07 3.42439e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59678e+03 -9.00297e+06 1.60365e+06 -7.39932e+06 -9.28444e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99995e+02 -3.83383e+02 -3.23973e+02 4.65359e-06 DD step 618999 load imb.: force 61.9% pme mesh/force 1.472 Step Time 619000 1238.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35202e+04 5.91952e+04 7.61058e+04 2.68212e+03 2.68375e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43974e+03 1.29718e+06 -1.51335e+05 -1.03949e+07 3.47906e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57374e+03 -9.00990e+06 1.60497e+06 -7.40492e+06 -9.28443e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00243e+02 -3.83383e+02 -6.86166e+02 4.61477e-06 Writing checkpoint, step 619160 at Tue Aug 1 13:18:53 2017 DD step 619999 load imb.: force 61.1% pme mesh/force 1.198 Step Time 620000 1240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39515e+04 5.92856e+04 7.66064e+04 2.69467e+03 2.70541e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.19816e+03 1.30045e+06 -1.51335e+05 -1.03948e+07 3.45353e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58327e+03 -9.00573e+06 1.59893e+06 -7.40680e+06 -9.28432e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99113e+02 -3.83383e+02 -4.61134e+02 4.60010e-06 DD step 620999 load imb.: force 62.5% pme mesh/force 1.036 Step Time 621000 1242.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39488e+04 5.94179e+04 7.58334e+04 2.70288e+03 2.70461e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26556e+03 1.29618e+06 -1.51335e+05 -1.03889e+07 3.45603e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56086e+03 -9.00474e+06 1.59918e+06 -7.40556e+06 -9.28431e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99159e+02 -3.83383e+02 -5.56104e+02 4.67715e-06 DD step 621999 load imb.: force 59.6% pme mesh/force 1.143 Step Time 622000 1244.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38703e+04 5.97052e+04 7.61678e+04 2.76053e+03 2.70448e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49713e+03 1.30026e+06 -1.51335e+05 -1.03958e+07 3.42450e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55047e+03 -9.00699e+06 1.60501e+06 -7.40198e+06 -9.28430e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00249e+02 -3.83383e+02 -4.91219e+02 4.57035e-06 DD step 622999 load imb.: force 60.3% pme mesh/force 1.035 Step Time 623000 1246.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34126e+04 5.97250e+04 7.62123e+04 2.69086e+03 2.69236e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.91612e+03 1.29591e+06 -1.51335e+05 -1.03896e+07 3.42243e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68027e+03 -9.00524e+06 1.60443e+06 -7.40081e+06 -9.28435e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00142e+02 -3.83383e+02 -4.51827e+02 4.55253e-06 DD step 623999 load imb.: force 61.8% pme mesh/force 1.057 Step Time 624000 1248.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40562e+04 5.93696e+04 7.64537e+04 2.80747e+03 2.69435e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20732e+03 1.29855e+06 -1.51335e+05 -1.03877e+07 3.47063e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.91367e+03 -9.00004e+06 1.60400e+06 -7.39603e+06 -9.28424e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00061e+02 -3.83383e+02 -3.04518e+02 4.61857e-06 DD step 624999 load imb.: force 60.9% pme mesh/force 1.485 Step Time 625000 1250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37533e+04 5.94658e+04 7.63290e+04 2.79168e+03 2.69276e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41852e+03 1.29573e+06 -1.51335e+05 -1.03868e+07 3.44502e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68567e+03 -9.00263e+06 1.60333e+06 -7.39930e+06 -9.28429e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99935e+02 -3.83383e+02 -2.94124e+02 4.58124e-06 DD step 625999 load imb.: force 62.0% pme mesh/force 1.146 Step Time 626000 1252.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40141e+04 5.91394e+04 7.60827e+04 2.70814e+03 2.71201e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54754e+03 1.29580e+06 -1.51335e+05 -1.03863e+07 3.44067e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84558e+03 -9.00198e+06 1.60757e+06 -7.39441e+06 -9.28429e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00729e+02 -3.83383e+02 -4.59089e+02 4.66170e-06 DD step 626999 load imb.: force 60.2% pme mesh/force 2.032 Step Time 627000 1254.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38277e+04 5.96229e+04 7.60344e+04 2.78565e+03 2.69560e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88216e+03 1.29825e+06 -1.51335e+05 -1.03929e+07 3.46392e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74499e+03 -9.00647e+06 1.60242e+06 -7.40406e+06 -9.28424e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99765e+02 -3.83383e+02 -5.10303e+02 4.61595e-06 DD step 627999 load imb.: force 61.0% pme mesh/force 1.482 Step Time 628000 1256.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38241e+04 5.90864e+04 7.61383e+04 2.64593e+03 2.70496e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.36825e+03 1.29729e+06 -1.51335e+05 -1.03856e+07 3.44529e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69672e+03 -9.00036e+06 1.60218e+06 -7.39819e+06 -9.28417e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99720e+02 -3.83383e+02 -4.37025e+02 4.65733e-06 DD step 628999 load imb.: force 61.9% pme mesh/force 1.570 Step Time 629000 1258.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44375e+04 6.01655e+04 7.60615e+04 2.65707e+03 2.68830e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.33088e+03 1.30344e+06 -1.51335e+05 -1.03967e+07 3.47247e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66435e+03 -9.00464e+06 1.60555e+06 -7.39909e+06 -9.28411e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00350e+02 -3.83383e+02 -5.10303e+02 4.64127e-06 DD step 629999 load imb.: force 60.7% pme mesh/force 1.525 Step Time 630000 1260.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39432e+04 5.97339e+04 7.59986e+04 2.70024e+03 2.68823e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.66769e+03 1.30159e+06 -1.51335e+05 -1.03942e+07 3.47613e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60048e+03 -9.00465e+06 1.60369e+06 -7.40096e+06 -9.28415e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00003e+02 -3.83383e+02 -4.82400e+02 4.62360e-06 DD step 630999 load imb.: force 61.9% pme mesh/force 1.035 Step Time 631000 1262.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35554e+04 5.83759e+04 7.60115e+04 2.66872e+03 2.71420e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59999e+03 1.29824e+06 -1.51335e+05 -1.03941e+07 3.47308e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62313e+03 -9.00847e+06 1.60069e+06 -7.40778e+06 -9.28412e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99441e+02 -3.83383e+02 -5.32292e+02 4.56671e-06 DD step 631999 load imb.: force 62.5% pme mesh/force 1.143 Step Time 632000 1264.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35891e+04 5.94863e+04 7.60738e+04 2.79190e+03 2.68998e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37216e+03 1.29768e+06 -1.51335e+05 -1.03958e+07 3.41849e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49661e+03 -9.01054e+06 1.60226e+06 -7.40828e+06 -9.28410e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99736e+02 -3.83383e+02 -5.04014e+02 4.59185e-06 DD step 632999 load imb.: force 60.5% pme mesh/force 1.045 Step Time 633000 1266.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36460e+04 5.92905e+04 7.62043e+04 2.70772e+03 2.69025e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27835e+03 1.29944e+06 -1.51335e+05 -1.03974e+07 3.45801e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53122e+03 -9.01020e+06 1.60309e+06 -7.40711e+06 -9.28405e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99891e+02 -3.83383e+02 -6.06060e+02 4.52876e-06 DD step 633999 load imb.: force 61.6% pme mesh/force 1.955 Step Time 634000 1268.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37282e+04 5.92032e+04 7.59263e+04 2.73903e+03 2.70182e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21538e+03 1.30198e+06 -1.51335e+05 -1.03940e+07 3.46723e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78717e+03 -9.00404e+06 1.60151e+06 -7.40254e+06 -9.28404e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99595e+02 -3.83383e+02 -4.96504e+02 4.60751e-06 DD step 634999 load imb.: force 61.4% pme mesh/force 1.117 Step Time 635000 1270.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36611e+04 5.94762e+04 7.62741e+04 2.67872e+03 2.72037e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06200e+03 1.29878e+06 -1.51335e+05 -1.03869e+07 3.44196e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79435e+03 -8.99984e+06 1.59792e+06 -7.40192e+06 -9.28399e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98924e+02 -3.83383e+02 -4.12781e+02 4.54157e-06 DD step 635999 load imb.: force 62.6% pme mesh/force 1.038 Step Time 636000 1272.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37761e+04 5.96376e+04 7.61087e+04 2.67432e+03 2.71704e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56608e+03 1.30063e+06 -1.51335e+05 -1.03950e+07 3.44665e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78170e+03 -9.00550e+06 1.60243e+06 -7.40307e+06 -9.28401e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99766e+02 -3.83383e+02 -3.45094e+02 4.53811e-06 DD step 636999 load imb.: force 61.7% pme mesh/force 1.053 Step Time 637000 1274.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38331e+04 5.91164e+04 7.58584e+04 2.81228e+03 2.69011e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12177e+03 1.29727e+06 -1.51335e+05 -1.03931e+07 3.44308e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55990e+03 -9.00850e+06 1.60648e+06 -7.40202e+06 -9.28395e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00525e+02 -3.83383e+02 -5.17498e+02 4.51542e-06 DD step 637999 load imb.: force 62.0% pme mesh/force 1.037 Step Time 638000 1276.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39034e+04 5.98649e+04 7.62300e+04 2.71828e+03 2.69903e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95521e+03 1.29701e+06 -1.51335e+05 -1.03866e+07 3.42574e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51378e+03 -9.00147e+06 1.60199e+06 -7.39947e+06 -9.28397e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99686e+02 -3.83383e+02 -4.47457e+02 4.54826e-06 DD step 638999 load imb.: force 60.3% pme mesh/force 1.072 Step Time 639000 1278.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39365e+04 5.90868e+04 7.60758e+04 2.64207e+03 2.69611e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21273e+03 1.29499e+06 -1.51335e+05 -1.03880e+07 3.46354e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71325e+03 -9.00505e+06 1.60812e+06 -7.39693e+06 -9.28397e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00832e+02 -3.83383e+02 -4.63046e+02 4.65751e-06 DD step 639999 load imb.: force 62.2% pme mesh/force 1.073 Step Time 640000 1280.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37256e+04 5.93418e+04 7.60308e+04 2.69250e+03 2.71718e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56784e+03 1.30026e+06 -1.51335e+05 -1.03881e+07 3.43946e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78031e+03 -8.99943e+06 1.60386e+06 -7.39557e+06 -9.28389e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00036e+02 -3.83383e+02 -4.80258e+02 4.64558e-06 DD step 640999 load imb.: force 60.2% pme mesh/force 1.485 Step Time 641000 1282.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39457e+04 5.91752e+04 7.58884e+04 2.68274e+03 2.68396e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.58838e+03 1.30246e+06 -1.51335e+05 -1.04039e+07 3.48302e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65408e+03 -9.01316e+06 1.60382e+06 -7.40934e+06 -9.28381e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00028e+02 -3.83383e+02 -5.10400e+02 4.59819e-06 DD step 641999 load imb.: force 61.3% pme mesh/force 1.037 Step Time 642000 1284.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34739e+04 5.95240e+04 7.57849e+04 2.60144e+03 2.71943e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00694e+04 1.30227e+06 -1.51335e+05 -1.03975e+07 3.47414e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89510e+03 -9.00631e+06 1.60444e+06 -7.40187e+06 -9.28379e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00144e+02 -3.83383e+02 -3.95049e+02 4.57977e-06 DD step 642999 load imb.: force 60.6% pme mesh/force 1.477 Step Time 643000 1286.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37785e+04 5.95909e+04 7.60670e+04 2.79107e+03 2.69233e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49519e+03 1.29426e+06 -1.51335e+05 -1.03911e+07 3.43787e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56107e+03 -9.00861e+06 1.60307e+06 -7.40554e+06 -9.28375e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99887e+02 -3.83383e+02 -4.53353e+02 4.57875e-06 DD step 643999 load imb.: force 60.6% pme mesh/force 1.037 Step Time 644000 1288.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37436e+04 5.98560e+04 7.60382e+04 2.68449e+03 2.70463e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99478e+03 1.29889e+06 -1.51335e+05 -1.03946e+07 3.42768e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77965e+03 -9.00758e+06 1.60418e+06 -7.40339e+06 -9.28370e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00095e+02 -3.83383e+02 -5.43395e+02 4.66379e-06 DD step 644999 load imb.: force 60.5% pme mesh/force 1.034 Step Time 645000 1290.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38975e+04 5.87605e+04 7.61301e+04 2.75255e+03 2.71656e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39076e+03 1.29829e+06 -1.51335e+05 -1.03951e+07 3.45291e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89219e+03 -9.00861e+06 1.60508e+06 -7.40353e+06 -9.28369e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00263e+02 -3.83383e+02 -4.38677e+02 4.59017e-06 DD step 645999 load imb.: force 60.9% pme mesh/force 1.507 Step Time 646000 1292.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34976e+04 5.93780e+04 7.60686e+04 2.66270e+03 2.70356e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.95630e+03 1.29556e+06 -1.51335e+05 -1.03877e+07 3.45906e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87748e+03 -9.00338e+06 1.60531e+06 -7.39807e+06 -9.28368e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00306e+02 -3.83383e+02 -4.90834e+02 4.63504e-06 DD step 646999 load imb.: force 59.9% pme mesh/force 1.038 Step Time 647000 1294.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.45491e+04 5.96162e+04 7.59772e+04 2.68431e+03 2.70221e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26770e+03 1.29896e+06 -1.51335e+05 -1.03903e+07 3.44899e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76309e+03 -9.00229e+06 1.60526e+06 -7.39703e+06 -9.28358e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00296e+02 -3.83383e+02 -4.00631e+02 4.59359e-06 DD step 647999 load imb.: force 62.0% pme mesh/force 1.038 Step Time 648000 1296.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39898e+04 5.95611e+04 7.60970e+04 2.68453e+03 2.70379e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22841e+03 1.29641e+06 -1.51335e+05 -1.03882e+07 3.42478e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88274e+03 -9.00342e+06 1.60237e+06 -7.40105e+06 -9.28360e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99756e+02 -3.83383e+02 -5.04186e+02 4.55158e-06 DD step 648999 load imb.: force 62.0% pme mesh/force 1.519 Step Time 649000 1298.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41721e+04 5.94991e+04 7.57518e+04 2.68420e+03 2.68342e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43327e+03 1.30076e+06 -1.51335e+05 -1.03898e+07 3.39401e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94001e+03 -9.00108e+06 1.60045e+06 -7.40063e+06 -9.28355e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99398e+02 -3.83383e+02 -3.95029e+02 4.56196e-06 DD step 649999 load imb.: force 63.3% pme mesh/force 1.063 Step Time 650000 1300.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34914e+04 5.92518e+04 7.60580e+04 2.80326e+03 2.70212e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24128e+03 1.30126e+06 -1.51335e+05 -1.03970e+07 3.45543e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73162e+03 -9.00790e+06 1.59960e+06 -7.40830e+06 -9.28355e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99237e+02 -3.83383e+02 -6.07902e+02 4.60824e-06 DD step 650999 load imb.: force 62.4% pme mesh/force 1.490 Step Time 651000 1302.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39459e+04 5.94359e+04 7.63337e+04 2.67988e+03 2.70156e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.14823e+03 1.30152e+06 -1.51335e+05 -1.03959e+07 3.42680e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83353e+03 -9.00609e+06 1.60249e+06 -7.40360e+06 -9.28345e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99778e+02 -3.83383e+02 -4.30954e+02 4.57947e-06 DD step 651999 load imb.: force 64.3% pme mesh/force 1.124 Step Time 652000 1304.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34099e+04 5.86615e+04 7.61683e+04 2.67154e+03 2.70459e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05898e+03 1.29947e+06 -1.51335e+05 -1.03973e+07 3.44559e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61057e+03 -9.01108e+06 1.60036e+06 -7.41072e+06 -9.28357e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99379e+02 -3.83383e+02 -3.54532e+02 4.55569e-06 DD step 652999 load imb.: force 60.9% pme mesh/force 1.500 Step Time 653000 1306.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39573e+04 5.94261e+04 7.61751e+04 2.69981e+03 2.67632e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49217e+03 1.29979e+06 -1.51335e+05 -1.03939e+07 3.47266e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80078e+03 -9.00540e+06 1.60449e+06 -7.40091e+06 -9.28344e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00152e+02 -3.83383e+02 -5.30478e+02 4.63164e-06 DD step 653999 load imb.: force 61.8% pme mesh/force 1.035 Step Time 654000 1308.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38596e+04 5.96850e+04 7.59460e+04 2.60745e+03 2.69866e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39979e+03 1.29440e+06 -1.51335e+05 -1.03896e+07 3.45031e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77524e+03 -9.00682e+06 1.60266e+06 -7.40416e+06 -9.28342e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99810e+02 -3.83383e+02 -5.15486e+02 4.57360e-06 DD step 654999 load imb.: force 60.0% pme mesh/force 1.135 Step Time 655000 1310.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41196e+04 5.92710e+04 7.60092e+04 2.73621e+03 2.71391e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03982e+03 1.29784e+06 -1.51335e+05 -1.03908e+07 3.43396e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76701e+03 -9.00489e+06 1.60066e+06 -7.40423e+06 -9.28331e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99436e+02 -3.83383e+02 -4.59872e+02 4.64816e-06 DD step 655999 load imb.: force 61.5% pme mesh/force 1.042 Step Time 656000 1312.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37509e+04 5.91772e+04 7.57579e+04 2.74139e+03 2.69600e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17993e+03 1.30071e+06 -1.51335e+05 -1.03989e+07 3.49079e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71256e+03 -9.01035e+06 1.60587e+06 -7.40448e+06 -9.28340e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00411e+02 -3.83383e+02 -3.77038e+02 4.55990e-06 DD step 656999 load imb.: force 60.6% pme mesh/force 1.223 Step Time 657000 1314.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35275e+04 5.92326e+04 7.59507e+04 2.73210e+03 2.69784e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.63202e+03 1.29944e+06 -1.51335e+05 -1.03931e+07 3.43318e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.95030e+03 -9.00571e+06 1.60836e+06 -7.39734e+06 -9.28343e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00877e+02 -3.83383e+02 -4.20282e+02 4.62723e-06 DD step 657999 load imb.: force 63.4% pme mesh/force 1.115 Step Time 658000 1316.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38927e+04 5.96260e+04 7.59421e+04 2.60697e+03 2.68466e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51657e+03 1.29992e+06 -1.51335e+05 -1.03916e+07 3.45396e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57986e+03 -9.00349e+06 1.60446e+06 -7.39903e+06 -9.28336e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00147e+02 -3.83383e+02 -6.20967e+02 4.57740e-06 DD step 658999 load imb.: force 61.8% pme mesh/force 2.385 Step Time 659000 1318.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38051e+04 5.98918e+04 7.60190e+04 2.68669e+03 2.70659e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43408e+03 1.30182e+06 -1.51335e+05 -1.03948e+07 3.46294e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88543e+03 -9.00393e+06 1.60636e+06 -7.39758e+06 -9.28323e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00502e+02 -3.83383e+02 -3.81761e+02 4.59565e-06 DD step 659999 load imb.: force 63.9% pme mesh/force 1.036 Step Time 660000 1320.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37724e+04 5.90326e+04 7.58401e+04 2.73976e+03 2.72729e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47361e+03 1.30230e+06 -1.51335e+05 -1.03940e+07 3.44055e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72661e+03 -9.00380e+06 1.60385e+06 -7.39994e+06 -9.28327e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00033e+02 -3.83383e+02 -3.75321e+02 4.59143e-06 DD step 660999 load imb.: force 61.5% pme mesh/force 1.137 Step Time 661000 1322.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37002e+04 5.91112e+04 7.61270e+04 2.63288e+03 2.70573e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.36862e+03 1.30059e+06 -1.51335e+05 -1.03964e+07 3.44640e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72879e+03 -9.00799e+06 1.60160e+06 -7.40639e+06 -9.28325e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99612e+02 -3.83383e+02 -3.68224e+02 4.53667e-06 DD step 661999 load imb.: force 60.3% pme mesh/force 1.533 Step Time 662000 1324.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35437e+04 5.92413e+04 7.57559e+04 2.75585e+03 2.70040e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54188e+03 1.29210e+06 -1.51335e+05 -1.03848e+07 3.44742e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75455e+03 -9.00501e+06 1.60298e+06 -7.40202e+06 -9.28323e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99871e+02 -3.83383e+02 -5.23736e+02 4.56965e-06 DD step 662999 load imb.: force 61.8% pme mesh/force 1.061 Step Time 663000 1326.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37871e+04 5.95549e+04 7.60887e+04 2.63292e+03 2.67638e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45001e+03 1.29849e+06 -1.51335e+05 -1.03928e+07 3.46902e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75676e+03 -9.00591e+06 1.60400e+06 -7.40191e+06 -9.28315e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00061e+02 -3.83383e+02 -4.71352e+02 4.51187e-06 DD step 663999 load imb.: force 62.3% pme mesh/force 1.564 Step Time 664000 1328.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36462e+04 5.90452e+04 7.59970e+04 2.76496e+03 2.69849e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.29493e+03 1.30502e+06 -1.51335e+05 -1.03999e+07 3.46559e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69179e+03 -9.00711e+06 1.60356e+06 -7.40356e+06 -9.28318e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99978e+02 -3.83383e+02 -5.20429e+02 4.64077e-06 Writing checkpoint, step 664360 at Tue Aug 1 13:33:52 2017 DD step 664999 load imb.: force 62.2% pme mesh/force 1.052 Step Time 665000 1330.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36879e+04 5.93428e+04 7.63943e+04 2.76191e+03 2.68403e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23332e+03 1.29438e+06 -1.51335e+05 -1.03890e+07 3.43992e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63434e+03 -9.00671e+06 1.60286e+06 -7.40385e+06 -9.28313e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99848e+02 -3.83383e+02 -5.92772e+02 4.67551e-06 DD step 665999 load imb.: force 63.2% pme mesh/force 1.054 Step Time 666000 1332.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36506e+04 5.98804e+04 7.61957e+04 2.69709e+03 2.71099e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64426e+03 1.29846e+06 -1.51335e+05 -1.03959e+07 3.39105e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80423e+03 -9.00890e+06 1.60314e+06 -7.40576e+06 -9.28307e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99900e+02 -3.83383e+02 -4.66507e+02 4.57356e-06 DD step 666999 load imb.: force 60.6% pme mesh/force 2.042 Step Time 667000 1334.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34371e+04 5.98890e+04 7.58925e+04 2.64992e+03 2.70173e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.70991e+03 1.30022e+06 -1.51335e+05 -1.03919e+07 3.44814e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.91367e+03 -9.00304e+06 1.60523e+06 -7.39782e+06 -9.28306e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00290e+02 -3.83383e+02 -4.17583e+02 4.62303e-06 DD step 667999 load imb.: force 63.0% pme mesh/force 1.050 Step Time 668000 1336.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41859e+04 5.87982e+04 7.61861e+04 2.76422e+03 2.69996e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38395e+03 1.29902e+06 -1.51335e+05 -1.03924e+07 3.44187e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70314e+03 -9.00525e+06 1.60644e+06 -7.39880e+06 -9.28307e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00518e+02 -3.83383e+02 -4.42556e+02 4.55862e-06 DD step 668999 load imb.: force 62.1% pme mesh/force 1.667 Step Time 669000 1338.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41776e+04 5.93383e+04 7.61370e+04 2.77070e+03 2.70567e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.83181e+03 1.29830e+06 -1.51335e+05 -1.03905e+07 3.46817e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59805e+03 -9.00390e+06 1.60421e+06 -7.39969e+06 -9.28303e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00100e+02 -3.83383e+02 -3.04461e+02 4.62929e-06 DD step 669999 load imb.: force 61.0% pme mesh/force 1.070 Step Time 670000 1340.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37181e+04 5.89869e+04 7.60054e+04 2.81514e+03 2.68012e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20635e+03 1.29814e+06 -1.51335e+05 -1.03920e+07 3.45064e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82764e+03 -9.00628e+06 1.60473e+06 -7.40155e+06 -9.28309e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00198e+02 -3.83383e+02 -4.31292e+02 4.53657e-06 DD step 670999 load imb.: force 63.2% pme mesh/force 1.039 Step Time 671000 1342.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36808e+04 5.96506e+04 7.60919e+04 2.59383e+03 2.71246e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.73381e+03 1.29901e+06 -1.51335e+05 -1.03897e+07 3.43333e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65661e+03 -9.00220e+06 1.60613e+06 -7.39608e+06 -9.28300e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00459e+02 -3.83383e+02 -5.56066e+02 4.64121e-06 DD step 671999 load imb.: force 62.3% pme mesh/force 1.488 Step Time 672000 1344.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37965e+04 5.96452e+04 7.61192e+04 2.66776e+03 2.69078e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26485e+03 1.30108e+06 -1.51335e+05 -1.03949e+07 3.41256e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60936e+03 -9.00605e+06 1.60000e+06 -7.40606e+06 -9.28294e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99312e+02 -3.83383e+02 -4.85308e+02 4.58462e-06 DD step 672999 load imb.: force 59.5% pme mesh/force 1.046 Step Time 673000 1346.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36604e+04 5.95625e+04 7.60911e+04 2.76494e+03 2.70366e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96184e+03 1.30116e+06 -1.51335e+05 -1.03970e+07 3.42412e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81820e+03 -9.00799e+06 1.60490e+06 -7.40309e+06 -9.28301e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00230e+02 -3.83383e+02 -3.56549e+02 4.58105e-06 DD step 673999 load imb.: force 60.5% pme mesh/force 1.111 Step Time 674000 1348.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38988e+04 5.92597e+04 7.59475e+04 2.73346e+03 2.69522e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99231e+03 1.29958e+06 -1.51335e+05 -1.03967e+07 3.43414e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66102e+03 -9.00972e+06 1.60087e+06 -7.40885e+06 -9.28292e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99475e+02 -3.83383e+02 -4.93607e+02 4.49531e-06 DD step 674999 load imb.: force 61.0% pme mesh/force 1.540 Step Time 675000 1350.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37630e+04 5.89012e+04 7.58550e+04 2.63494e+03 2.68925e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51215e+03 1.29760e+06 -1.51335e+05 -1.03905e+07 3.44143e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60996e+03 -9.00561e+06 1.60265e+06 -7.40296e+06 -9.28289e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99808e+02 -3.83383e+02 -5.28198e+02 4.51033e-06 DD step 675999 load imb.: force 62.2% pme mesh/force 1.066 Step Time 676000 1352.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35962e+04 5.98487e+04 7.61650e+04 2.70330e+03 2.71463e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56161e+03 1.29888e+06 -1.51335e+05 -1.03890e+07 3.41927e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68867e+03 -9.00153e+06 1.60246e+06 -7.39907e+06 -9.28283e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99773e+02 -3.83383e+02 -4.62107e+02 4.57747e-06 DD step 676999 load imb.: force 60.0% pme mesh/force 1.038 Step Time 677000 1354.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34290e+04 5.90476e+04 7.60783e+04 2.84330e+03 2.71686e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21226e+03 1.29834e+06 -1.51335e+05 -1.03949e+07 3.43144e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67707e+03 -9.00918e+06 1.60477e+06 -7.40441e+06 -9.28286e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00204e+02 -3.83383e+02 -4.56746e+02 4.57661e-06 DD step 677999 load imb.: force 63.6% pme mesh/force 1.473 Step Time 678000 1356.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35855e+04 5.94604e+04 7.61153e+04 2.65368e+03 2.70062e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37346e+03 1.29985e+06 -1.51335e+05 -1.03959e+07 3.43246e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80036e+03 -9.00804e+06 1.60353e+06 -7.40451e+06 -9.28283e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99973e+02 -3.83383e+02 -4.43534e+02 4.55860e-06 DD step 678999 load imb.: force 62.7% pme mesh/force 1.110 Step Time 679000 1358.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37531e+04 6.02750e+04 7.61213e+04 2.73451e+03 2.70806e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49494e+03 1.29556e+06 -1.51335e+05 -1.03869e+07 3.40457e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61690e+03 -9.00260e+06 1.60191e+06 -7.40069e+06 -9.28277e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99670e+02 -3.83383e+02 -5.20174e+02 4.58773e-06 DD step 679999 load imb.: force 62.6% pme mesh/force 1.045 Step Time 680000 1360.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41094e+04 5.94159e+04 7.60833e+04 2.78393e+03 2.69891e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.01201e+04 1.30132e+06 -1.51335e+05 -1.03942e+07 3.45963e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58271e+03 -9.00349e+06 1.60437e+06 -7.39912e+06 -9.28272e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00130e+02 -3.83383e+02 -3.70052e+02 4.57610e-06 DD step 680999 load imb.: force 61.6% pme mesh/force 1.483 Step Time 681000 1362.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37517e+04 6.02474e+04 7.59410e+04 2.82081e+03 2.70252e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23237e+03 1.29238e+06 -1.51335e+05 -1.03822e+07 3.44787e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68837e+03 -9.00096e+06 1.60861e+06 -7.39235e+06 -9.28274e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00923e+02 -3.83383e+02 -5.52740e+02 4.59449e-06 DD step 681999 load imb.: force 62.8% pme mesh/force 1.046 Step Time 682000 1364.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39482e+04 5.95902e+04 7.62214e+04 2.73771e+03 2.67802e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38597e+03 1.29971e+06 -1.51335e+05 -1.03923e+07 3.43978e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65956e+03 -9.00417e+06 1.60372e+06 -7.40046e+06 -9.28270e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00008e+02 -3.83383e+02 -4.73869e+02 4.60435e-06 DD step 682999 load imb.: force 62.9% pme mesh/force 1.561 Step Time 683000 1366.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38054e+04 5.91428e+04 7.60070e+04 2.63964e+03 2.71468e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.75651e+03 1.29786e+06 -1.51335e+05 -1.03941e+07 3.44296e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72043e+03 -9.00789e+06 1.60212e+06 -7.40577e+06 -9.28265e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99709e+02 -3.83383e+02 -4.33485e+02 4.54975e-06 DD step 683999 load imb.: force 59.5% pme mesh/force 1.044 Step Time 684000 1368.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36084e+04 5.89620e+04 7.60373e+04 2.81182e+03 2.71347e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23550e+03 1.29700e+06 -1.51335e+05 -1.03866e+07 3.44018e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82169e+03 -9.00191e+06 1.60190e+06 -7.40001e+06 -9.28267e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99668e+02 -3.83383e+02 -4.73881e+02 4.65371e-06 DD step 684999 load imb.: force 62.0% pme mesh/force 1.062 Step Time 685000 1370.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34708e+04 5.93604e+04 7.59753e+04 2.72162e+03 2.68511e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13353e+03 1.29322e+06 -1.51335e+05 -1.03845e+07 3.46662e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.45094e+03 -9.00394e+06 1.60265e+06 -7.40128e+06 -9.28265e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99809e+02 -3.83383e+02 -5.74599e+02 4.61713e-06 DD step 685999 load imb.: force 61.8% pme mesh/force 1.207 Step Time 686000 1372.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44599e+04 5.99078e+04 7.61399e+04 2.70103e+03 2.70415e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12152e+03 1.29167e+06 -1.51335e+05 -1.03831e+07 3.45487e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64703e+03 -9.00215e+06 1.60112e+06 -7.40103e+06 -9.28253e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99523e+02 -3.83383e+02 -4.55214e+02 4.56671e-06 DD step 686999 load imb.: force 61.4% pme mesh/force 1.109 Step Time 687000 1374.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39134e+04 5.91930e+04 7.60940e+04 2.65952e+03 2.69568e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.91034e+03 1.29833e+06 -1.51335e+05 -1.03981e+07 3.45510e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92429e+03 -9.01095e+06 1.60204e+06 -7.40891e+06 -9.28253e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99695e+02 -3.83383e+02 -5.80028e+02 4.59587e-06 DD step 687999 load imb.: force 63.5% pme mesh/force 1.479 Step Time 688000 1376.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36253e+04 5.88971e+04 7.60424e+04 2.68751e+03 2.70578e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20569e+03 1.30108e+06 -1.51335e+05 -1.03980e+07 3.47569e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57500e+03 -9.00945e+06 1.60479e+06 -7.40466e+06 -9.28259e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00208e+02 -3.83383e+02 -5.47387e+02 4.44221e-06 DD step 688999 load imb.: force 64.7% pme mesh/force 1.469 Step Time 689000 1378.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37652e+04 5.97020e+04 7.59808e+04 2.85908e+03 2.71002e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.80276e+03 1.29883e+06 -1.51335e+05 -1.03909e+07 3.45945e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64682e+03 -9.00398e+06 1.60341e+06 -7.40057e+06 -9.28251e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99951e+02 -3.83383e+02 -5.61995e+02 4.57195e-06 DD step 689999 load imb.: force 62.0% pme mesh/force 1.142 Step Time 690000 1380.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36886e+04 5.96415e+04 7.58800e+04 2.73976e+03 2.72276e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.89075e+03 1.29354e+06 -1.51335e+05 -1.03846e+07 3.46169e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80642e+03 -9.00296e+06 1.60746e+06 -7.39550e+06 -9.28257e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00708e+02 -3.83383e+02 -4.26354e+02 4.58549e-06 DD step 690999 load imb.: force 63.3% pme mesh/force 1.472 Step Time 691000 1382.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40786e+04 5.93551e+04 7.61345e+04 2.63948e+03 2.71121e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.67259e+03 1.29889e+06 -1.51335e+05 -1.03941e+07 3.42214e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77770e+03 -9.00750e+06 1.60161e+06 -7.40589e+06 -9.28239e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99614e+02 -3.83383e+02 -3.89487e+02 4.60386e-06 DD step 691999 load imb.: force 62.5% pme mesh/force 1.487 Step Time 692000 1384.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36039e+04 5.96074e+04 7.63447e+04 2.77965e+03 2.69414e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.86159e+03 1.29751e+06 -1.51335e+05 -1.03931e+07 3.44116e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82695e+03 -9.00655e+06 1.60629e+06 -7.40026e+06 -9.28246e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00490e+02 -3.83383e+02 -4.58913e+02 4.62992e-06 DD step 692999 load imb.: force 57.9% pme mesh/force 1.142 Step Time 693000 1386.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41056e+04 5.88373e+04 7.60516e+04 2.67850e+03 2.67916e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.72384e+03 1.29658e+06 -1.51335e+05 -1.03907e+07 3.45927e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67430e+03 -9.00698e+06 1.60290e+06 -7.40408e+06 -9.28238e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99856e+02 -3.83383e+02 -5.51698e+02 4.55026e-06 DD step 693999 load imb.: force 64.4% pme mesh/force 1.041 Step Time 694000 1388.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37778e+04 5.89013e+04 7.58945e+04 2.84748e+03 2.72106e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.48710e+03 1.29796e+06 -1.51335e+05 -1.03891e+07 3.47868e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77330e+03 -9.00277e+06 1.60143e+06 -7.40135e+06 -9.28238e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99580e+02 -3.83383e+02 -6.33713e+02 4.59914e-06 DD step 694999 load imb.: force 62.6% pme mesh/force 1.037 Step Time 695000 1390.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38787e+04 5.97502e+04 7.60227e+04 2.72165e+03 2.70666e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31327e+03 1.30242e+06 -1.51335e+05 -1.03965e+07 3.43085e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69308e+03 -9.00568e+06 1.60473e+06 -7.40096e+06 -9.28238e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00197e+02 -3.83383e+02 -4.92712e+02 4.60626e-06 DD step 695999 load imb.: force 61.4% pme mesh/force 1.960 Step Time 696000 1392.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40173e+04 5.90904e+04 7.59122e+04 2.63591e+03 2.71667e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.84167e+03 1.29723e+06 -1.51335e+05 -1.03987e+07 3.45854e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73033e+03 -9.01279e+06 1.60432e+06 -7.40847e+06 -9.28235e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00121e+02 -3.83383e+02 -5.76691e+02 4.59195e-06 DD step 696999 load imb.: force 63.1% pme mesh/force 1.207 Step Time 697000 1394.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36807e+04 5.96615e+04 7.62197e+04 2.78805e+03 2.70102e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90866e+03 1.29933e+06 -1.51335e+05 -1.03914e+07 3.44875e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70882e+03 -9.00396e+06 1.60343e+06 -7.40053e+06 -9.28229e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99954e+02 -3.83383e+02 -3.97218e+02 4.66829e-06 DD step 697999 load imb.: force 62.3% pme mesh/force 1.109 Step Time 698000 1396.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35406e+04 5.99895e+04 7.59188e+04 2.75852e+03 2.68594e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49547e+03 1.30336e+06 -1.51335e+05 -1.04018e+07 3.42940e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77744e+03 -9.01012e+06 1.60414e+06 -7.40598e+06 -9.28225e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00088e+02 -3.83383e+02 -5.69590e+02 4.65792e-06 DD step 698999 load imb.: force 63.0% pme mesh/force 1.896 Step Time 699000 1398.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40287e+04 5.94533e+04 7.56224e+04 2.72066e+03 2.70740e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30340e+03 1.30276e+06 -1.51335e+05 -1.04001e+07 3.44014e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68123e+03 -9.00936e+06 1.60462e+06 -7.40474e+06 -9.28224e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00176e+02 -3.83383e+02 -5.23199e+02 4.67401e-06 DD step 699999 load imb.: force 60.2% pme mesh/force 1.525 Step Time 700000 1400.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41052e+04 5.94191e+04 7.59632e+04 2.81214e+03 2.69127e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07667e+03 1.28935e+06 -1.51335e+05 -1.03827e+07 3.48041e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65137e+03 -9.00499e+06 1.60341e+06 -7.40158e+06 -9.28227e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99950e+02 -3.83383e+02 -5.79140e+02 4.58948e-06 DD step 700999 load imb.: force 60.5% pme mesh/force 2.009 Step Time 701000 1402.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43003e+04 5.93196e+04 7.62090e+04 2.64005e+03 2.70063e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59969e+03 1.30065e+06 -1.51335e+05 -1.03987e+07 3.43858e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81790e+03 -9.00908e+06 1.60290e+06 -7.40618e+06 -9.28211e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99856e+02 -3.83383e+02 -7.01885e+02 4.55603e-06 DD step 701999 load imb.: force 61.5% pme mesh/force 1.036 Step Time 702000 1404.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38420e+04 5.97105e+04 7.58364e+04 2.52081e+03 2.68357e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13703e+03 1.30037e+06 -1.51335e+05 -1.03941e+07 3.45738e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86952e+03 -9.00571e+06 1.60538e+06 -7.40033e+06 -9.28216e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00319e+02 -3.83383e+02 -5.29599e+02 4.65407e-06 DD step 702999 load imb.: force 60.7% pme mesh/force 1.482 Step Time 703000 1406.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40017e+04 5.94552e+04 7.60887e+04 2.78946e+03 2.70561e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24490e+03 1.29767e+06 -1.51335e+05 -1.03908e+07 3.45084e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82911e+03 -9.00454e+06 1.60125e+06 -7.40329e+06 -9.28209e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99547e+02 -3.83383e+02 -6.39585e+02 4.59480e-06 DD step 703999 load imb.: force 63.3% pme mesh/force 1.516 Step Time 704000 1408.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36644e+04 5.96296e+04 7.62366e+04 2.58730e+03 2.68807e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38929e+03 1.29803e+06 -1.51335e+05 -1.03936e+07 3.45555e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89938e+03 -9.00709e+06 1.60326e+06 -7.40383e+06 -9.28213e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99922e+02 -3.83383e+02 -5.30222e+02 4.64874e-06 DD step 704999 load imb.: force 59.8% pme mesh/force 1.482 Step Time 705000 1410.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38529e+04 5.91566e+04 7.59290e+04 2.62754e+03 2.69940e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59409e+03 1.29613e+06 -1.51335e+05 -1.03921e+07 3.45384e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67131e+03 -9.00791e+06 1.60263e+06 -7.40528e+06 -9.28218e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99805e+02 -3.83383e+02 -4.74284e+02 4.61283e-06 DD step 705999 load imb.: force 63.0% pme mesh/force 2.341 Step Time 706000 1412.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37818e+04 6.00372e+04 7.62517e+04 2.82266e+03 2.68607e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59263e+03 1.30087e+06 -1.51335e+05 -1.03951e+07 3.46155e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73288e+03 -9.00484e+06 1.60609e+06 -7.39874e+06 -9.28208e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00452e+02 -3.83383e+02 -4.41580e+02 4.64535e-06 DD step 706999 load imb.: force 63.7% pme mesh/force 1.140 Step Time 707000 1414.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38401e+04 5.91369e+04 7.56996e+04 2.69705e+03 2.70357e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47877e+03 1.30075e+06 -1.51335e+05 -1.03941e+07 3.44986e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65352e+03 -9.00563e+06 1.60477e+06 -7.40086e+06 -9.28211e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00206e+02 -3.83383e+02 -4.32119e+02 4.60408e-06 DD step 707999 load imb.: force 62.3% pme mesh/force 1.499 Step Time 708000 1416.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43131e+04 5.96091e+04 7.61066e+04 2.81026e+03 2.66658e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.81043e+03 1.29600e+06 -1.51335e+05 -1.03888e+07 3.45196e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68764e+03 -9.00458e+06 1.60154e+06 -7.40304e+06 -9.28205e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99602e+02 -3.83383e+02 -5.30950e+02 4.60805e-06 DD step 708999 load imb.: force 63.3% pme mesh/force 1.992 Step Time 709000 1418.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37764e+04 5.92817e+04 7.59821e+04 2.63137e+03 2.69778e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.75372e+03 1.29833e+06 -1.51335e+05 -1.03927e+07 3.44505e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79497e+03 -9.00703e+06 1.60325e+06 -7.40377e+06 -9.28200e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99922e+02 -3.83383e+02 -4.82270e+02 4.56799e-06 Writing checkpoint, step 709160 at Tue Aug 1 13:48:52 2017 DD step 709999 load imb.: force 61.4% pme mesh/force 1.128 Step Time 710000 1420.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39827e+04 5.92988e+04 7.59009e+04 2.72887e+03 2.70024e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09143e+03 1.30123e+06 -1.51335e+05 -1.04009e+07 3.41400e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64492e+03 -9.01222e+06 1.60234e+06 -7.40988e+06 -9.28196e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99751e+02 -3.83383e+02 -4.57337e+02 4.56886e-06 DD step 710999 load imb.: force 63.3% pme mesh/force 1.515 Step Time 711000 1422.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39307e+04 5.96566e+04 7.58938e+04 2.57358e+03 2.69001e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.83134e+03 1.29379e+06 -1.51335e+05 -1.03868e+07 3.46121e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59392e+03 -9.00431e+06 1.60447e+06 -7.39984e+06 -9.28197e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00149e+02 -3.83383e+02 -5.44156e+02 4.64941e-06 DD step 711999 load imb.: force 60.9% pme mesh/force 1.337 Step Time 712000 1424.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39434e+04 5.92689e+04 7.61190e+04 2.73261e+03 2.72327e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.00635e+03 1.30118e+06 -1.51335e+05 -1.03950e+07 3.46609e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.91346e+03 -9.00526e+06 1.60254e+06 -7.40271e+06 -9.28188e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99789e+02 -3.83383e+02 -4.48758e+02 4.63188e-06 DD step 712999 load imb.: force 61.5% pme mesh/force 1.591 Step Time 713000 1426.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43611e+04 5.91832e+04 7.60024e+04 2.75859e+03 2.71107e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26154e+03 1.29680e+06 -1.51335e+05 -1.03919e+07 3.45796e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92625e+03 -9.00624e+06 1.60523e+06 -7.40102e+06 -9.28190e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00291e+02 -3.83383e+02 -6.02662e+02 4.53750e-06 DD step 713999 load imb.: force 60.8% pme mesh/force 1.224 Step Time 714000 1428.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38189e+04 5.92432e+04 7.62056e+04 2.66116e+03 2.71668e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51559e+03 1.29642e+06 -1.51335e+05 -1.03884e+07 3.44714e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75897e+03 -9.00346e+06 1.60745e+06 -7.39602e+06 -9.28189e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00706e+02 -3.83383e+02 -4.80620e+02 4.60271e-06 DD step 714999 load imb.: force 59.6% pme mesh/force 1.952 Step Time 715000 1430.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37525e+04 5.91258e+04 7.60399e+04 2.75890e+03 2.69037e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.01947e+03 1.29878e+06 -1.51335e+05 -1.03967e+07 3.44447e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90659e+03 -9.01032e+06 1.60436e+06 -7.40596e+06 -9.28190e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00129e+02 -3.83383e+02 -5.29259e+02 4.65496e-06 DD step 715999 load imb.: force 59.1% pme mesh/force 2.187 Step Time 716000 1432.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41992e+04 6.02400e+04 7.59542e+04 2.71687e+03 2.69530e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46080e+03 1.29576e+06 -1.51335e+05 -1.03908e+07 3.45246e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.00468e+03 -9.00532e+06 1.60508e+06 -7.40024e+06 -9.28178e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00263e+02 -3.83383e+02 -6.38609e+02 4.68090e-06 DD step 716999 load imb.: force 62.6% pme mesh/force 1.036 Step Time 717000 1434.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38310e+04 5.93334e+04 7.59010e+04 2.76174e+03 2.71819e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30892e+03 1.29653e+06 -1.51335e+05 -1.03894e+07 3.46071e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77317e+03 -9.00450e+06 1.60219e+06 -7.40231e+06 -9.28188e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99722e+02 -3.83383e+02 -4.47905e+02 4.58920e-06 DD step 717999 load imb.: force 62.4% pme mesh/force 1.546 Step Time 718000 1436.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38421e+04 5.88839e+04 7.63051e+04 2.70487e+03 2.69850e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23911e+03 1.29862e+06 -1.51335e+05 -1.03940e+07 3.45621e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82007e+03 -9.00742e+06 1.60492e+06 -7.40250e+06 -9.28182e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00234e+02 -3.83383e+02 -4.44047e+02 4.64111e-06 DD step 718999 load imb.: force 60.6% pme mesh/force 1.567 Step Time 719000 1438.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33538e+04 5.91705e+04 7.61701e+04 2.70827e+03 2.69567e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09342e+03 1.29806e+06 -1.51335e+05 -1.03916e+07 3.40682e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.85744e+03 -9.00647e+06 1.60212e+06 -7.40435e+06 -9.28181e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99710e+02 -3.83383e+02 -6.66898e+02 4.57835e-06 DD step 719999 load imb.: force 61.3% pme mesh/force 1.051 Step Time 720000 1440.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34963e+04 5.92582e+04 7.62763e+04 2.74497e+03 2.71529e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44750e+03 1.29940e+06 -1.51335e+05 -1.03963e+07 3.43967e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66568e+03 -9.00879e+06 1.60411e+06 -7.40468e+06 -9.28174e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00082e+02 -3.83383e+02 -4.89481e+02 4.57343e-06 DD step 720999 load imb.: force 59.9% pme mesh/force 1.390 Step Time 721000 1442.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44596e+04 5.89495e+04 7.60082e+04 2.67505e+03 2.69847e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.84344e+03 1.29615e+06 -1.51335e+05 -1.03918e+07 3.43276e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75439e+03 -9.00799e+06 1.60320e+06 -7.40479e+06 -9.28172e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99911e+02 -3.83383e+02 -4.54205e+02 4.57475e-06 DD step 721999 load imb.: force 60.5% pme mesh/force 1.052 Step Time 722000 1444.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36761e+04 5.94402e+04 7.58624e+04 2.69185e+03 2.70063e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52205e+03 1.30020e+06 -1.51335e+05 -1.03954e+07 3.44151e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89284e+03 -9.00707e+06 1.60427e+06 -7.40280e+06 -9.28168e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00111e+02 -3.83383e+02 -4.57325e+02 4.52151e-06 DD step 722999 load imb.: force 59.0% pme mesh/force 1.937 Step Time 723000 1446.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40073e+04 5.95564e+04 7.61934e+04 2.70253e+03 2.69605e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49451e+03 1.30121e+06 -1.51335e+05 -1.03947e+07 3.41570e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88376e+03 -9.00490e+06 1.60364e+06 -7.40126e+06 -9.28164e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99995e+02 -3.83383e+02 -5.38635e+02 4.61503e-06 DD step 723999 load imb.: force 61.3% pme mesh/force 1.049 Step Time 724000 1448.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40272e+04 5.95466e+04 7.59406e+04 2.75680e+03 2.70491e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08010e+03 1.29302e+06 -1.51335e+05 -1.03842e+07 3.45419e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.01041e+03 -9.00260e+06 1.60390e+06 -7.39870e+06 -9.28168e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00042e+02 -3.83383e+02 -4.63760e+02 4.61937e-06 DD step 724999 load imb.: force 60.5% pme mesh/force 1.544 Step Time 725000 1450.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38551e+04 5.94905e+04 7.61348e+04 2.82254e+03 2.68675e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56965e+03 1.29887e+06 -1.51335e+05 -1.03909e+07 3.47298e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86866e+03 -9.00302e+06 1.60220e+06 -7.40081e+06 -9.28156e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99725e+02 -3.83383e+02 -4.96870e+02 4.67290e-06 DD step 725999 load imb.: force 60.1% pme mesh/force 1.098 Step Time 726000 1452.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36929e+04 5.92862e+04 7.61299e+04 2.73974e+03 2.71053e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.57499e+03 1.30312e+06 -1.51335e+05 -1.04001e+07 3.45844e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80476e+03 -9.00836e+06 1.60234e+06 -7.40602e+06 -9.28151e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99750e+02 -3.83383e+02 -3.73231e+02 4.60837e-06 DD step 726999 load imb.: force 62.2% pme mesh/force 1.039 Step Time 727000 1454.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44692e+04 5.94728e+04 7.60894e+04 2.76374e+03 2.67263e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88887e+03 1.29764e+06 -1.51335e+05 -1.03913e+07 3.47210e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94755e+03 -9.00487e+06 1.60338e+06 -7.40149e+06 -9.28158e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99945e+02 -3.83383e+02 -2.39266e+02 4.69245e-06 DD step 727999 load imb.: force 60.8% pme mesh/force 1.053 Step Time 728000 1456.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42502e+04 5.96398e+04 7.60599e+04 2.75022e+03 2.69194e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.96748e+03 1.29410e+06 -1.51335e+05 -1.03868e+07 3.43707e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.14029e+03 -9.00295e+06 1.60714e+06 -7.39581e+06 -9.28156e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00648e+02 -3.83383e+02 -5.61018e+02 4.64455e-06 DD step 728999 load imb.: force 60.6% pme mesh/force 1.061 Step Time 729000 1458.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37760e+04 5.91508e+04 7.60907e+04 2.76006e+03 2.70662e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.75391e+03 1.29320e+06 -1.51335e+05 -1.03882e+07 3.45041e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.99372e+03 -9.00620e+06 1.60424e+06 -7.40196e+06 -9.28151e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00107e+02 -3.83383e+02 -4.74570e+02 4.50973e-06 DD step 729999 load imb.: force 61.8% pme mesh/force 1.038 Step Time 730000 1460.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33210e+04 5.92597e+04 7.60478e+04 2.75631e+03 2.70027e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.71957e+03 1.30056e+06 -1.51335e+05 -1.03953e+07 3.45823e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94542e+03 -9.00644e+06 1.60372e+06 -7.40272e+06 -9.28148e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00008e+02 -3.83383e+02 -4.12215e+02 4.61559e-06 DD step 730999 load imb.: force 60.4% pme mesh/force 1.952 Step Time 731000 1462.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44960e+04 5.99436e+04 7.61412e+04 2.71554e+03 2.72168e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.89057e+03 1.30045e+06 -1.51335e+05 -1.03925e+07 3.44306e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.06032e+03 -9.00150e+06 1.60503e+06 -7.39648e+06 -9.28136e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00254e+02 -3.83383e+02 -4.59241e+02 4.59376e-06 DD step 731999 load imb.: force 61.1% pme mesh/force 1.496 Step Time 732000 1464.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42687e+04 6.01912e+04 7.59879e+04 2.70902e+03 2.68166e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10888e+03 1.29590e+06 -1.51335e+05 -1.03912e+07 3.45372e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90957e+03 -9.00606e+06 1.60119e+06 -7.40488e+06 -9.28129e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99535e+02 -3.83383e+02 -4.76148e+02 4.54541e-06 DD step 732999 load imb.: force 59.9% pme mesh/force 1.247 Step Time 733000 1466.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42673e+04 6.03981e+04 7.59833e+04 2.68800e+03 2.70371e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21017e+03 1.29757e+06 -1.51335e+05 -1.03922e+07 3.44018e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65215e+03 -9.00538e+06 1.60018e+06 -7.40520e+06 -9.28125e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99346e+02 -3.83383e+02 -5.08856e+02 4.62034e-06 DD step 733999 load imb.: force 60.5% pme mesh/force 1.040 Step Time 734000 1468.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38280e+04 5.98808e+04 7.61490e+04 2.72741e+03 2.70945e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95980e+03 1.30094e+06 -1.51335e+05 -1.03976e+07 3.44854e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.85537e+03 -9.00796e+06 1.60713e+06 -7.40084e+06 -9.28143e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00646e+02 -3.83383e+02 -2.81931e+02 4.53359e-06 DD step 734999 load imb.: force 60.5% pme mesh/force 1.129 Step Time 735000 1470.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36175e+04 5.98435e+04 7.58145e+04 2.79979e+03 2.69009e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46127e+03 1.30048e+06 -1.51335e+05 -1.03931e+07 3.43908e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83162e+03 -9.00428e+06 1.60172e+06 -7.40256e+06 -9.28136e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99635e+02 -3.83383e+02 -5.26239e+02 4.54624e-06 DD step 735999 load imb.: force 59.1% pme mesh/force 1.496 Step Time 736000 1472.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37247e+04 5.92986e+04 7.57785e+04 2.75082e+03 2.68915e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.69171e+03 1.30260e+06 -1.51335e+05 -1.03986e+07 3.45323e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69637e+03 -9.00897e+06 1.60286e+06 -7.40612e+06 -9.28134e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99847e+02 -3.83383e+02 -5.75097e+02 4.53890e-06 DD step 736999 load imb.: force 59.7% pme mesh/force 1.053 Step Time 737000 1474.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42873e+04 5.92676e+04 7.61646e+04 2.78112e+03 2.68843e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07132e+03 1.29747e+06 -1.51335e+05 -1.03945e+07 3.44096e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84548e+03 -9.00863e+06 1.60660e+06 -7.40203e+06 -9.28129e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00547e+02 -3.83383e+02 -6.62157e+02 4.61484e-06 DD step 737999 load imb.: force 59.2% pme mesh/force 1.494 Step Time 738000 1476.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37902e+04 5.86619e+04 7.61342e+04 2.81157e+03 2.70344e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.33070e+03 1.30028e+06 -1.51335e+05 -1.03986e+07 3.44181e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84005e+03 -9.01059e+06 1.60347e+06 -7.40712e+06 -9.28132e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99962e+02 -3.83383e+02 -5.30696e+02 4.55681e-06 DD step 738999 load imb.: force 58.8% pme mesh/force 1.122 Step Time 739000 1478.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38624e+04 5.92796e+04 7.58217e+04 2.80558e+03 2.71239e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.72838e+03 1.29619e+06 -1.51335e+05 -1.03902e+07 3.46943e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.95367e+03 -9.00605e+06 1.60519e+06 -7.40086e+06 -9.28125e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00284e+02 -3.83383e+02 -4.29824e+02 4.56465e-06 DD step 739999 load imb.: force 59.5% pme mesh/force 1.053 Step Time 740000 1480.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39934e+04 5.89907e+04 7.60234e+04 2.76339e+03 2.69223e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05688e+03 1.29660e+06 -1.51335e+05 -1.03886e+07 3.44716e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.85038e+03 -9.00429e+06 1.60795e+06 -7.39634e+06 -9.28123e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00800e+02 -3.83383e+02 -6.26889e+02 4.69116e-06 DD step 740999 load imb.: force 59.4% pme mesh/force 2.054 Step Time 741000 1482.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38510e+04 5.91199e+04 7.60011e+04 2.76747e+03 2.67550e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.88301e+03 1.29752e+06 -1.51335e+05 -1.03919e+07 3.45401e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94517e+03 -9.00689e+06 1.60491e+06 -7.40198e+06 -9.28126e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00231e+02 -3.83383e+02 -3.91400e+02 4.49083e-06 DD step 741999 load imb.: force 60.1% pme mesh/force 1.147 Step Time 742000 1484.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35800e+04 5.91700e+04 7.57972e+04 2.76555e+03 2.71251e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99786e+03 1.29619e+06 -1.51335e+05 -1.03899e+07 3.45235e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93137e+03 -9.00611e+06 1.60428e+06 -7.40183e+06 -9.28113e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00114e+02 -3.83383e+02 -4.57280e+02 4.58730e-06 DD step 742999 load imb.: force 61.9% pme mesh/force 1.488 Step Time 743000 1486.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36970e+04 5.91276e+04 7.62159e+04 2.76287e+03 2.69713e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98985e+03 1.30172e+06 -1.51335e+05 -1.03967e+07 3.46819e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93529e+03 -9.00698e+06 1.60447e+06 -7.40251e+06 -9.28113e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00148e+02 -3.83383e+02 -5.31449e+02 4.59450e-06 DD step 743999 load imb.: force 59.5% pme mesh/force 1.948 Step Time 744000 1488.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37318e+04 5.94575e+04 7.62165e+04 2.76755e+03 2.69787e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.46605e+03 1.29461e+06 -1.51335e+05 -1.03841e+07 3.44136e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70541e+03 -9.00106e+06 1.60853e+06 -7.39254e+06 -9.28108e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00908e+02 -3.83383e+02 -4.79109e+02 4.59738e-06 DD step 744999 load imb.: force 61.0% pme mesh/force 1.031 Step Time 745000 1490.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34176e+04 5.91274e+04 7.63423e+04 2.75595e+03 2.71730e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90782e+03 1.29657e+06 -1.51335e+05 -1.03929e+07 3.45803e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77859e+03 -9.00861e+06 1.60507e+06 -7.40354e+06 -9.28112e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00261e+02 -3.83383e+02 -4.26636e+02 4.67028e-06 DD step 745999 load imb.: force 59.7% pme mesh/force 1.109 Step Time 746000 1492.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33133e+04 5.84009e+04 7.59651e+04 2.70493e+03 2.71587e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.98099e+03 1.30088e+06 -1.51335e+05 -1.03944e+07 3.43957e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80387e+03 -9.00617e+06 1.60369e+06 -7.40248e+06 -9.28108e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00003e+02 -3.83383e+02 -5.32707e+02 4.66840e-06 DD step 746999 load imb.: force 60.4% pme mesh/force 1.497 Step Time 747000 1494.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35024e+04 5.92338e+04 7.60196e+04 2.59263e+03 2.68837e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.80571e+03 1.29636e+06 -1.51335e+05 -1.03889e+07 3.45257e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69911e+03 -9.00466e+06 1.60409e+06 -7.40058e+06 -9.28104e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00078e+02 -3.83383e+02 -4.22273e+02 4.65600e-06 DD step 747999 load imb.: force 59.7% pme mesh/force 1.408 Step Time 748000 1496.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32556e+04 5.88441e+04 7.62126e+04 2.65170e+03 2.73308e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00602e+04 1.30369e+06 -1.51335e+05 -1.04005e+07 3.45108e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77129e+03 -9.00850e+06 1.60642e+06 -7.40208e+06 -9.28102e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00514e+02 -3.83383e+02 -4.83677e+02 4.65714e-06 DD step 748999 load imb.: force 60.7% pme mesh/force 1.033 Step Time 749000 1498.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39797e+04 5.96244e+04 7.59672e+04 2.77165e+03 2.67790e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05359e+03 1.29467e+06 -1.51335e+05 -1.03839e+07 3.46944e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.06124e+03 -9.00068e+06 1.60333e+06 -7.39735e+06 -9.28096e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99935e+02 -3.83383e+02 -5.38360e+02 4.67622e-06 DD step 749999 load imb.: force 62.1% pme mesh/force 1.030 Step Time 750000 1500.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41576e+04 5.89882e+04 7.61494e+04 2.70644e+03 2.67862e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06901e+03 1.30106e+06 -1.51335e+05 -1.03923e+07 3.45231e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70932e+03 -9.00345e+06 1.60260e+06 -7.40084e+06 -9.28096e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99800e+02 -3.83383e+02 -5.14458e+02 4.60997e-06 DD step 750999 load imb.: force 61.5% pme mesh/force 1.040 Step Time 751000 1502.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33281e+04 5.93345e+04 7.61089e+04 2.76595e+03 2.70337e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18844e+03 1.29723e+06 -1.51335e+05 -1.03876e+07 3.43481e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77512e+03 -9.00285e+06 1.60223e+06 -7.40062e+06 -9.28096e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99730e+02 -3.83383e+02 -4.23453e+02 4.70507e-06 DD step 751999 load imb.: force 62.9% pme mesh/force 1.486 Step Time 752000 1504.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34174e+04 5.92408e+04 7.63287e+04 2.71053e+03 2.70144e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.58253e+03 1.29696e+06 -1.51335e+05 -1.03901e+07 3.47483e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86620e+03 -9.00457e+06 1.60569e+06 -7.39889e+06 -9.28087e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00377e+02 -3.83383e+02 -3.72019e+02 4.60326e-06 Writing checkpoint, step 752680 at Tue Aug 1 14:03:52 2017 DD step 752999 load imb.: force 61.4% pme mesh/force 1.037 Step Time 753000 1506.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39363e+04 5.93542e+04 7.63421e+04 2.73565e+03 2.69336e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03404e+03 1.29903e+06 -1.51335e+05 -1.03917e+07 3.46478e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64365e+03 -9.00437e+06 1.60385e+06 -7.40052e+06 -9.28089e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00033e+02 -3.83383e+02 -4.96030e+02 4.60199e-06 DD step 753999 load imb.: force 59.5% pme mesh/force 1.482 Step Time 754000 1508.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37965e+04 5.90817e+04 7.57432e+04 2.64093e+03 2.69679e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.55592e+03 1.29944e+06 -1.51335e+05 -1.03979e+07 3.46789e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71655e+03 -9.01162e+06 1.60193e+06 -7.40969e+06 -9.28087e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99674e+02 -3.83383e+02 -5.31729e+02 4.55434e-06 DD step 754999 load imb.: force 63.3% pme mesh/force 1.035 Step Time 755000 1510.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39476e+04 5.92378e+04 7.61795e+04 2.73011e+03 2.70209e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16980e+03 1.29990e+06 -1.51335e+05 -1.03895e+07 3.43635e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92517e+03 -9.00133e+06 1.60105e+06 -7.40028e+06 -9.28077e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99508e+02 -3.83383e+02 -5.58904e+02 4.63464e-06 DD step 755999 load imb.: force 64.0% pme mesh/force 1.044 Step Time 756000 1512.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38337e+04 5.94995e+04 7.59197e+04 2.60415e+03 2.70119e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.95151e+03 1.30008e+06 -1.51335e+05 -1.03896e+07 3.47309e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.95863e+03 -9.00132e+06 1.60392e+06 -7.39740e+06 -9.28076e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00046e+02 -3.83383e+02 -4.12462e+02 4.59816e-06 DD step 756999 load imb.: force 63.2% pme mesh/force 1.050 Step Time 757000 1514.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39965e+04 5.89197e+04 7.59685e+04 2.71906e+03 2.67321e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.49333e+03 1.29623e+06 -1.51335e+05 -1.03880e+07 3.45418e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 7.16458e+03 -9.00359e+06 1.60364e+06 -7.39995e+06 -9.28078e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99994e+02 -3.83383e+02 -6.38691e+02 4.66531e-06 DD step 757999 load imb.: force 61.0% pme mesh/force 1.047 Step Time 758000 1516.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40569e+04 5.96013e+04 7.61669e+04 2.60942e+03 2.69622e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.01757e+03 1.29948e+06 -1.51335e+05 -1.03943e+07 3.43492e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74057e+03 -9.00666e+06 1.60766e+06 -7.39900e+06 -9.28072e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00746e+02 -3.83383e+02 -4.17575e+02 4.52452e-06 DD step 758999 load imb.: force 63.2% pme mesh/force 1.535 Step Time 759000 1518.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37008e+04 5.93251e+04 7.56559e+04 2.73446e+03 2.69652e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22498e+03 1.30003e+06 -1.51335e+05 -1.03924e+07 3.44807e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93249e+03 -9.00473e+06 1.60616e+06 -7.39857e+06 -9.28080e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00465e+02 -3.83383e+02 -4.62260e+02 4.58937e-06 DD step 759999 load imb.: force 61.4% pme mesh/force 2.421 Step Time 760000 1520.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39726e+04 5.90770e+04 7.59310e+04 2.79821e+03 2.68611e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.71503e+03 1.29537e+06 -1.51335e+05 -1.03871e+07 3.44228e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89283e+03 -9.00340e+06 1.60146e+06 -7.40195e+06 -9.28070e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99585e+02 -3.83383e+02 -5.67519e+02 4.59247e-06 DD step 760999 load imb.: force 60.2% pme mesh/force 1.056 Step Time 761000 1522.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41605e+04 5.98194e+04 7.59796e+04 2.69337e+03 2.68503e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.66824e+03 1.30060e+06 -1.51335e+05 -1.03946e+07 3.44854e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71602e+03 -9.00592e+06 1.60306e+06 -7.40286e+06 -9.28059e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99885e+02 -3.83383e+02 -6.81465e+02 4.64271e-06 DD step 761999 load imb.: force 62.8% pme mesh/force 1.045 Step Time 762000 1524.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37592e+04 5.93177e+04 7.61385e+04 2.80130e+03 2.71305e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.76290e+03 1.30014e+06 -1.51335e+05 -1.03918e+07 3.45066e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71878e+03 -9.00287e+06 1.60271e+06 -7.40016e+06 -9.28060e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99820e+02 -3.83383e+02 -5.06013e+02 4.64172e-06 DD step 762999 load imb.: force 59.7% pme mesh/force 1.117 Step Time 763000 1526.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43317e+04 5.87867e+04 7.61620e+04 2.80910e+03 2.72005e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.81638e+03 1.29837e+06 -1.51335e+05 -1.03919e+07 3.45179e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65082e+03 -9.00564e+06 1.60519e+06 -7.40044e+06 -9.28059e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00284e+02 -3.83383e+02 -4.43798e+02 4.52346e-06 DD step 763999 load imb.: force 59.8% pme mesh/force 1.521 Step Time 764000 1528.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38075e+04 6.00736e+04 7.58202e+04 2.68278e+03 2.70873e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12546e+03 1.30125e+06 -1.51335e+05 -1.03965e+07 3.41883e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88737e+03 -9.00687e+06 1.60108e+06 -7.40578e+06 -9.28054e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99515e+02 -3.83383e+02 -5.09400e+02 4.56724e-06 DD step 764999 load imb.: force 59.7% pme mesh/force 1.134 Step Time 765000 1530.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39056e+04 5.92140e+04 7.61672e+04 2.72241e+03 2.69296e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35522e+03 1.30096e+06 -1.51335e+05 -1.03957e+07 3.41800e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79949e+03 -9.00684e+06 1.60237e+06 -7.40448e+06 -9.28055e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99756e+02 -3.83383e+02 -5.38539e+02 4.53871e-06 DD step 765999 load imb.: force 59.5% pme mesh/force 1.526 Step Time 766000 1532.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39034e+04 5.95304e+04 7.62592e+04 2.66604e+03 2.70992e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.84526e+03 1.30179e+06 -1.51335e+05 -1.03968e+07 3.43071e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83858e+03 -9.00688e+06 1.60505e+06 -7.40183e+06 -9.28052e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00257e+02 -3.83383e+02 -4.78291e+02 4.56266e-06 DD step 766999 load imb.: force 59.5% pme mesh/force 1.573 Step Time 767000 1534.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38962e+04 5.93798e+04 7.61271e+04 2.79495e+03 2.69063e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.70671e+03 1.29742e+06 -1.51335e+05 -1.03889e+07 3.45497e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93846e+03 -9.00253e+06 1.60475e+06 -7.39778e+06 -9.28042e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00202e+02 -3.83383e+02 -5.24496e+02 4.57047e-06 DD step 767999 load imb.: force 62.9% pme mesh/force 1.492 Step Time 768000 1536.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40705e+04 5.97649e+04 7.62572e+04 2.68830e+03 2.68872e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05410e+03 1.29722e+06 -1.51335e+05 -1.03900e+07 3.42543e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78120e+03 -9.00432e+06 1.60651e+06 -7.39781e+06 -9.28043e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00530e+02 -3.83383e+02 -5.74437e+02 4.59300e-06 DD step 768999 load imb.: force 61.2% pme mesh/force 1.509 Step Time 769000 1538.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40525e+04 5.90932e+04 7.62793e+04 2.70119e+03 2.68867e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12925e+03 1.29465e+06 -1.51335e+05 -1.03886e+07 3.47679e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71641e+03 -9.00568e+06 1.60043e+06 -7.40525e+06 -9.28048e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99393e+02 -3.83383e+02 -5.77044e+02 4.59535e-06 DD step 769999 load imb.: force 63.3% pme mesh/force 1.640 Step Time 770000 1540.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42251e+04 5.95206e+04 7.61137e+04 2.77989e+03 2.70401e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15276e+03 1.29651e+06 -1.51335e+05 -1.03875e+07 3.44314e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80383e+03 -9.00222e+06 1.60145e+06 -7.40077e+06 -9.28039e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99584e+02 -3.83383e+02 -4.55079e+02 4.73782e-06 DD step 770999 load imb.: force 59.8% pme mesh/force 1.559 Step Time 771000 1542.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43459e+04 6.01634e+04 7.59872e+04 2.80678e+03 2.70979e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.64165e+03 1.29637e+06 -1.51335e+05 -1.03906e+07 3.42989e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88633e+03 -9.00438e+06 1.60528e+06 -7.39910e+06 -9.28036e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00300e+02 -3.83383e+02 -6.13059e+02 4.58431e-06 DD step 771999 load imb.: force 60.1% pme mesh/force 1.397 Step Time 772000 1544.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41620e+04 5.94846e+04 7.61807e+04 2.80307e+03 2.69613e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20800e+03 1.29867e+06 -1.51335e+05 -1.03937e+07 3.44454e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79562e+03 -9.00630e+06 1.60597e+06 -7.40033e+06 -9.28038e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00429e+02 -3.83383e+02 -6.24322e+02 4.68294e-06 DD step 772999 load imb.: force 61.9% pme mesh/force 1.963 Step Time 773000 1546.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38408e+04 6.01809e+04 7.62129e+04 2.76767e+03 2.70794e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23911e+03 1.30271e+06 -1.51335e+05 -1.03953e+07 3.42571e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67840e+03 -9.00364e+06 1.60307e+06 -7.40057e+06 -9.28028e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99887e+02 -3.83383e+02 -5.04235e+02 4.60781e-06 DD step 773999 load imb.: force 60.3% pme mesh/force 1.945 Step Time 774000 1548.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41593e+04 5.92388e+04 7.58143e+04 2.63635e+03 2.70200e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00082e+04 1.29881e+06 -1.51335e+05 -1.03922e+07 3.44906e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89072e+03 -9.00451e+06 1.60243e+06 -7.40208e+06 -9.28027e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99767e+02 -3.83383e+02 -5.38902e+02 4.54674e-06 DD step 774999 load imb.: force 63.0% pme mesh/force 1.059 Step Time 775000 1550.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40153e+04 5.89717e+04 7.63001e+04 2.77401e+03 2.69215e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17177e+03 1.30310e+06 -1.51335e+05 -1.03984e+07 3.44579e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77864e+03 -9.00720e+06 1.60452e+06 -7.40268e+06 -9.28028e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00159e+02 -3.83383e+02 -5.74444e+02 4.61280e-06 DD step 775999 load imb.: force 62.5% pme mesh/force 1.046 Step Time 776000 1552.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37149e+04 5.90936e+04 7.56723e+04 2.66057e+03 2.69862e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.65512e+03 1.29925e+06 -1.51335e+05 -1.03946e+07 3.45436e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89581e+03 -9.00746e+06 1.60084e+06 -7.40663e+06 -9.28020e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99470e+02 -3.83383e+02 -3.90709e+02 4.59933e-06 DD step 776999 load imb.: force 61.4% pme mesh/force 1.123 Step Time 777000 1554.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41076e+04 5.90946e+04 7.59372e+04 2.77165e+03 2.69687e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08092e+03 1.29784e+06 -1.51335e+05 -1.03926e+07 3.42142e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56175e+03 -9.00734e+06 1.60453e+06 -7.40281e+06 -9.28024e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00161e+02 -3.83383e+02 -3.43476e+02 4.56329e-06 DD step 777999 load imb.: force 64.0% pme mesh/force 1.080 Step Time 778000 1556.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41471e+04 5.94362e+04 7.62157e+04 2.65650e+03 2.72366e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.81546e+03 1.29870e+06 -1.51335e+05 -1.03910e+07 3.44644e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61930e+03 -9.00402e+06 1.60366e+06 -7.40036e+06 -9.28022e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99997e+02 -3.83383e+02 -4.98159e+02 4.64229e-06 DD step 778999 load imb.: force 63.9% pme mesh/force 1.498 Step Time 779000 1558.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41599e+04 5.92400e+04 7.62148e+04 2.76944e+03 2.69234e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06115e+03 1.29911e+06 -1.51335e+05 -1.03896e+07 3.44853e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65956e+03 -9.00229e+06 1.60203e+06 -7.40027e+06 -9.28014e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99692e+02 -3.83383e+02 -4.92479e+02 4.61111e-06 DD step 779999 load imb.: force 61.8% pme mesh/force 2.451 Step Time 780000 1560.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38681e+04 5.90547e+04 7.59504e+04 2.61751e+03 2.69186e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15529e+03 1.29849e+06 -1.51335e+05 -1.03911e+07 3.44757e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79031e+03 -9.00510e+06 1.60211e+06 -7.40299e+06 -9.28019e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99708e+02 -3.83383e+02 -4.39826e+02 4.58772e-06 DD step 780999 load imb.: force 60.4% pme mesh/force 1.948 Step Time 781000 1562.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36571e+04 5.88788e+04 7.57608e+04 2.72063e+03 2.71085e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.83126e+03 1.30021e+06 -1.51335e+05 -1.03925e+07 3.45456e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62939e+03 -9.00549e+06 1.59969e+06 -7.40580e+06 -9.28010e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99255e+02 -3.83383e+02 -3.56412e+02 4.63922e-06 DD step 781999 load imb.: force 59.4% pme mesh/force 1.587 Step Time 782000 1564.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36887e+04 5.86067e+04 7.58267e+04 2.71611e+03 2.69746e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31918e+03 1.29685e+06 -1.51335e+05 -1.04017e+07 3.41887e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63379e+03 -9.01823e+06 1.60307e+06 -7.41517e+06 -9.28014e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99887e+02 -3.83383e+02 -5.06940e+02 4.58991e-06 DD step 782999 load imb.: force 60.8% pme mesh/force 1.052 Step Time 783000 1566.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38869e+04 5.91780e+04 7.60003e+04 2.67916e+03 2.70632e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11987e+03 1.29473e+06 -1.51335e+05 -1.03884e+07 3.45163e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72973e+03 -9.00588e+06 1.60370e+06 -7.40219e+06 -9.28006e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00004e+02 -3.83383e+02 -5.05281e+02 4.59462e-06 DD step 783999 load imb.: force 61.0% pme mesh/force 1.524 Step Time 784000 1568.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37864e+04 6.00644e+04 7.60756e+04 2.59762e+03 2.68608e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13178e+03 1.29814e+06 -1.51335e+05 -1.03901e+07 3.45364e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69767e+03 -9.00351e+06 1.60185e+06 -7.40166e+06 -9.27989e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99659e+02 -3.83383e+02 -3.86630e+02 4.54992e-06 DD step 784999 load imb.: force 61.6% pme mesh/force 1.118 Step Time 785000 1570.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38946e+04 5.92075e+04 7.61429e+04 2.82883e+03 2.70366e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45548e+03 1.29763e+06 -1.51335e+05 -1.03870e+07 3.46060e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65180e+03 -9.00088e+06 1.60441e+06 -7.39647e+06 -9.28002e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00138e+02 -3.83383e+02 -5.81715e+02 4.54642e-06 DD step 785999 load imb.: force 61.7% pme mesh/force 1.055 Step Time 786000 1572.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37850e+04 5.92872e+04 7.60106e+04 2.64979e+03 2.69972e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39385e+03 1.29537e+06 -1.51335e+05 -1.03945e+07 3.43439e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68932e+03 -9.01132e+06 1.60194e+06 -7.40938e+06 -9.27994e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99676e+02 -3.83383e+02 -4.83477e+02 4.69210e-06 DD step 786999 load imb.: force 60.3% pme mesh/force 1.585 Step Time 787000 1574.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41404e+04 5.93480e+04 7.62301e+04 2.78788e+03 2.69620e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11511e+03 1.30255e+06 -1.51335e+05 -1.03994e+07 3.45153e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53444e+03 -9.00855e+06 1.60139e+06 -7.40716e+06 -9.27987e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99573e+02 -3.83383e+02 -4.47669e+02 4.57133e-06 DD step 787999 load imb.: force 61.4% pme mesh/force 1.479 Step Time 788000 1576.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40578e+04 5.92145e+04 7.63720e+04 2.68996e+03 2.68780e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12271e+03 1.29743e+06 -1.51335e+05 -1.03931e+07 3.46626e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57703e+03 -9.00739e+06 1.60918e+06 -7.39821e+06 -9.27998e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01029e+02 -3.83383e+02 -5.64948e+02 4.75115e-06 DD step 788999 load imb.: force 61.9% pme mesh/force 1.965 Step Time 789000 1578.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42498e+04 5.92167e+04 7.58636e+04 2.76248e+03 2.69929e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.48074e+03 1.29880e+06 -1.51335e+05 -1.03887e+07 3.45965e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80393e+03 -9.00128e+06 1.60346e+06 -7.39782e+06 -9.27990e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99960e+02 -3.83383e+02 -5.78332e+02 4.64264e-06 DD step 789999 load imb.: force 61.2% pme mesh/force 2.402 Step Time 790000 1580.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44650e+04 5.93595e+04 7.65972e+04 2.76961e+03 2.69781e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15733e+03 1.29848e+06 -1.51335e+05 -1.03860e+07 3.47498e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76335e+03 -8.99797e+06 1.60617e+06 -7.39180e+06 -9.27980e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00466e+02 -3.83383e+02 -4.23991e+02 4.66151e-06 DD step 790999 load imb.: force 61.0% pme mesh/force 1.513 Step Time 791000 1582.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34868e+04 5.89798e+04 7.59893e+04 2.81563e+03 2.70879e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.01622e+03 1.30105e+06 -1.51335e+05 -1.03962e+07 3.44001e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66010e+03 -9.00806e+06 1.60644e+06 -7.40162e+06 -9.27984e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00517e+02 -3.83383e+02 -4.26538e+02 4.66172e-06 DD step 791999 load imb.: force 62.3% pme mesh/force 1.065 Step Time 792000 1584.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43441e+04 6.01005e+04 7.58849e+04 2.66320e+03 2.69181e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.87773e+03 1.29755e+06 -1.51335e+05 -1.03924e+07 3.42983e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64654e+03 -9.00641e+06 1.60126e+06 -7.40515e+06 -9.27972e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99549e+02 -3.83383e+02 -6.33798e+02 4.51988e-06 DD step 792999 load imb.: force 61.8% pme mesh/force 1.473 Step Time 793000 1586.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41568e+04 5.94701e+04 7.62352e+04 2.62633e+03 2.69887e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10796e+03 1.29738e+06 -1.51335e+05 -1.03882e+07 3.48465e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80455e+03 -9.00192e+06 1.60056e+06 -7.40136e+06 -9.27965e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99418e+02 -3.83383e+02 -3.76727e+02 4.62464e-06 DD step 793999 load imb.: force 61.0% pme mesh/force 1.574 Step Time 794000 1588.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38226e+04 5.95344e+04 7.57047e+04 2.70285e+03 2.70662e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.49947e+03 1.29994e+06 -1.51335e+05 -1.03964e+07 3.45328e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63841e+03 -9.00927e+06 1.60557e+06 -7.40370e+06 -9.27978e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00354e+02 -3.83383e+02 -4.69351e+02 4.63327e-06 DD step 794999 load imb.: force 62.0% pme mesh/force 1.493 Step Time 795000 1590.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35435e+04 5.97798e+04 7.59694e+04 2.77568e+03 2.70162e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38371e+03 1.29215e+06 -1.51335e+05 -1.03828e+07 3.44317e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89075e+03 -9.00222e+06 1.60106e+06 -7.40115e+06 -9.27958e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99512e+02 -3.83383e+02 -4.97217e+02 4.60651e-06 Writing checkpoint, step 795800 at Tue Aug 1 14:18:52 2017 DD step 795999 load imb.: force 61.6% pme mesh/force 2.066 Step Time 796000 1592.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37529e+04 5.93266e+04 7.59511e+04 2.78603e+03 2.71497e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.01049e+04 1.30120e+06 -1.51335e+05 -1.03976e+07 3.44520e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64087e+03 -9.00760e+06 1.60306e+06 -7.40453e+06 -9.27957e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99885e+02 -3.83383e+02 -4.12304e+02 4.66723e-06 DD step 796999 load imb.: force 61.8% pme mesh/force 1.490 Step Time 797000 1594.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40582e+04 5.91160e+04 7.61034e+04 2.74155e+03 2.67714e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.37838e+03 1.29496e+06 -1.51335e+05 -1.03889e+07 3.44864e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60605e+03 -9.00704e+06 1.60405e+06 -7.40299e+06 -9.27967e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00071e+02 -3.83383e+02 -4.89791e+02 4.63518e-06 DD step 797999 load imb.: force 59.6% pme mesh/force 1.572 Step Time 798000 1596.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40604e+04 5.92781e+04 7.60971e+04 2.69628e+03 2.69330e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.48126e+03 1.29946e+06 -1.51335e+05 -1.03916e+07 3.42357e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78516e+03 -9.00390e+06 1.60638e+06 -7.39751e+06 -9.27960e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00507e+02 -3.83383e+02 -4.96192e+02 4.61189e-06 DD step 798999 load imb.: force 59.6% pme mesh/force 1.962 Step Time 799000 1598.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40357e+04 5.96074e+04 7.60860e+04 2.67755e+03 2.68790e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.90791e+03 1.29993e+06 -1.51335e+05 -1.03910e+07 3.46350e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65902e+03 -9.00187e+06 1.60381e+06 -7.39806e+06 -9.27955e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00025e+02 -3.83383e+02 -4.62714e+02 4.63987e-06 DD step 799999 load imb.: force 60.1% pme mesh/force 1.051 Step Time 800000 1600.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.44003e+04 5.93574e+04 7.62108e+04 2.76871e+03 2.67059e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25273e+03 1.29550e+06 -1.51335e+05 -1.03907e+07 3.44902e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59594e+03 -9.00678e+06 1.60300e+06 -7.40378e+06 -9.27950e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99873e+02 -3.83383e+02 -5.92005e+02 4.56747e-06 DD step 800999 load imb.: force 61.5% pme mesh/force 1.132 Step Time 801000 1602.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42011e+04 5.90972e+04 7.58157e+04 2.67145e+03 2.69194e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.48022e+03 1.29824e+06 -1.51335e+05 -1.03937e+07 3.46801e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67868e+03 -9.00730e+06 1.60315e+06 -7.40415e+06 -9.27951e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99902e+02 -3.83383e+02 -4.84218e+02 4.58151e-06 DD step 801999 load imb.: force 58.2% pme mesh/force 1.632 Step Time 802000 1604.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35919e+04 5.97265e+04 7.57929e+04 2.70229e+03 2.72413e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.69455e+03 1.29840e+06 -1.51335e+05 -1.03899e+07 3.43430e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86761e+03 -9.00390e+06 1.60776e+06 -7.39614e+06 -9.27948e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00765e+02 -3.83383e+02 -4.12479e+02 4.56376e-06 DD step 802999 load imb.: force 59.7% pme mesh/force 1.636 Step Time 803000 1606.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36263e+04 6.00843e+04 7.60916e+04 2.84911e+03 2.70929e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25704e+03 1.29762e+06 -1.51335e+05 -1.03863e+07 3.42963e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58407e+03 -9.00013e+06 1.60672e+06 -7.39341e+06 -9.27945e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00570e+02 -3.83383e+02 -5.13864e+02 4.62000e-06 DD step 803999 load imb.: force 61.1% pme mesh/force 1.507 Step Time 804000 1608.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34249e+04 5.95035e+04 7.63042e+04 2.73429e+03 2.70560e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31821e+03 1.29707e+06 -1.51335e+05 -1.03894e+07 3.46926e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70950e+03 -9.00396e+06 1.60244e+06 -7.40152e+06 -9.27940e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99769e+02 -3.83383e+02 -4.54627e+02 4.58159e-06 DD step 804999 load imb.: force 61.8% pme mesh/force 1.044 Step Time 805000 1610.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38886e+04 5.90634e+04 7.59651e+04 2.77049e+03 2.70403e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.68695e+03 1.29502e+06 -1.51335e+05 -1.03850e+07 3.46656e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.97192e+03 -9.00127e+06 1.60521e+06 -7.39605e+06 -9.27943e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00288e+02 -3.83383e+02 -4.76766e+02 4.56248e-06 DD step 805999 load imb.: force 60.0% pme mesh/force 1.067 Step Time 806000 1612.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32288e+04 5.99786e+04 7.60419e+04 2.68911e+03 2.70987e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51200e+03 1.29565e+06 -1.51335e+05 -1.03873e+07 3.45905e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72857e+03 -9.00311e+06 1.60502e+06 -7.39810e+06 -9.27937e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00251e+02 -3.83383e+02 -5.22257e+02 4.55715e-06 DD step 806999 load imb.: force 60.6% pme mesh/force 1.039 Step Time 807000 1614.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40124e+04 5.99225e+04 7.61463e+04 2.74884e+03 2.70970e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.60303e+03 1.30112e+06 -1.51335e+05 -1.03929e+07 3.46014e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82924e+03 -9.00220e+06 1.60456e+06 -7.39764e+06 -9.27938e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00165e+02 -3.83383e+02 -4.00922e+02 4.54279e-06 DD step 807999 load imb.: force 59.0% pme mesh/force 2.465 Step Time 808000 1616.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38427e+04 5.90901e+04 7.61237e+04 2.74536e+03 2.74656e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11374e+03 1.29692e+06 -1.51335e+05 -1.03862e+07 3.47047e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55013e+03 -9.00097e+06 1.60554e+06 -7.39543e+06 -9.27932e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00350e+02 -3.83383e+02 -5.77450e+02 4.55012e-06 DD step 808999 load imb.: force 62.3% pme mesh/force 1.475 Step Time 809000 1618.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39109e+04 5.99106e+04 7.58958e+04 2.70939e+03 2.71043e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07997e+03 1.29605e+06 -1.51335e+05 -1.03813e+07 3.46437e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71906e+03 -8.99656e+06 1.60269e+06 -7.39388e+06 -9.27925e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99816e+02 -3.83383e+02 -5.84619e+02 4.53864e-06 DD step 809999 load imb.: force 59.1% pme mesh/force 1.992 Step Time 810000 1620.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36129e+04 5.90327e+04 7.58941e+04 2.63621e+03 2.71310e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23617e+03 1.30165e+06 -1.51335e+05 -1.03961e+07 3.48461e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81712e+03 -9.00655e+06 1.60263e+06 -7.40392e+06 -9.27929e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99804e+02 -3.83383e+02 -4.62071e+02 4.53457e-06 DD step 810999 load imb.: force 61.0% pme mesh/force 1.511 Step Time 811000 1622.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38523e+04 5.97819e+04 7.59444e+04 2.62613e+03 2.69468e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44482e+03 1.29768e+06 -1.51335e+05 -1.03906e+07 3.45283e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60964e+03 -9.00456e+06 1.60258e+06 -7.40198e+06 -9.27920e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99796e+02 -3.83383e+02 -4.33410e+02 4.56837e-06 DD step 811999 load imb.: force 60.5% pme mesh/force 1.515 Step Time 812000 1624.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34245e+04 5.94962e+04 7.58806e+04 2.80678e+03 2.69927e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27698e+03 1.30110e+06 -1.51335e+05 -1.03928e+07 3.46341e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72464e+03 -9.00384e+06 1.60069e+06 -7.40315e+06 -9.27922e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99442e+02 -3.83383e+02 -4.99083e+02 4.59349e-06 DD step 812999 load imb.: force 60.9% pme mesh/force 1.919 Step Time 813000 1626.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40012e+04 5.96042e+04 7.59743e+04 2.76572e+03 2.70841e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24519e+03 1.30052e+06 -1.51335e+05 -1.03936e+07 3.43800e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61132e+03 -9.00476e+06 1.60347e+06 -7.40129e+06 -9.27920e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99962e+02 -3.83383e+02 -5.47715e+02 4.60699e-06 DD step 813999 load imb.: force 59.7% pme mesh/force 1.561 Step Time 814000 1628.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38617e+04 5.92122e+04 7.61480e+04 2.56704e+03 2.69297e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.52758e+03 1.29483e+06 -1.51335e+05 -1.03890e+07 3.45070e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.94438e+03 -9.00575e+06 1.60297e+06 -7.40279e+06 -9.27923e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99868e+02 -3.83383e+02 -4.78579e+02 4.59590e-06 DD step 814999 load imb.: force 63.0% pme mesh/force 1.477 Step Time 815000 1630.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35262e+04 6.05161e+04 7.59642e+04 2.58918e+03 2.72058e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31784e+03 1.29939e+06 -1.51335e+05 -1.03928e+07 3.42718e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68412e+03 -9.00464e+06 1.60416e+06 -7.40048e+06 -9.27910e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00091e+02 -3.83383e+02 -3.97085e+02 4.55024e-06 DD step 815999 load imb.: force 59.7% pme mesh/force 1.038 Step Time 816000 1632.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39898e+04 6.02237e+04 7.59338e+04 2.63690e+03 2.68269e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06596e+03 1.29608e+06 -1.51335e+05 -1.03926e+07 3.45670e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60700e+03 -9.00797e+06 1.60423e+06 -7.40374e+06 -9.27908e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00104e+02 -3.83383e+02 -5.78981e+02 4.58786e-06 DD step 816999 load imb.: force 60.5% pme mesh/force 1.577 Step Time 817000 1634.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40756e+04 5.98395e+04 7.57399e+04 2.67528e+03 2.71405e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.84120e+03 1.29872e+06 -1.51335e+05 -1.03906e+07 3.43774e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75769e+03 -9.00372e+06 1.60472e+06 -7.39900e+06 -9.27910e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00197e+02 -3.83383e+02 -6.10657e+02 4.58732e-06 DD step 817999 load imb.: force 60.7% pme mesh/force 1.036 Step Time 818000 1636.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37239e+04 5.98844e+04 7.57057e+04 2.66332e+03 2.70695e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23714e+03 1.29745e+06 -1.51335e+05 -1.03909e+07 3.44454e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65962e+03 -9.00538e+06 1.60548e+06 -7.39990e+06 -9.27907e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00338e+02 -3.83383e+02 -5.55959e+02 4.58956e-06 DD step 818999 load imb.: force 62.6% pme mesh/force 1.043 Step Time 819000 1638.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40829e+04 5.98306e+04 7.59243e+04 2.60394e+03 2.69542e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.61386e+03 1.30000e+06 -1.51335e+05 -1.03920e+07 3.43698e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78238e+03 -9.00422e+06 1.60620e+06 -7.39802e+06 -9.27905e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00472e+02 -3.83383e+02 -4.88094e+02 4.59067e-06 DD step 819999 load imb.: force 57.8% pme mesh/force 1.106 Step Time 820000 1640.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40122e+04 6.00453e+04 7.59419e+04 2.63590e+03 2.69414e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.58122e+03 1.29939e+06 -1.51335e+05 -1.03902e+07 3.45849e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57881e+03 -9.00177e+06 1.60453e+06 -7.39724e+06 -9.27898e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00160e+02 -3.83383e+02 -5.04676e+02 4.58660e-06 DD step 820999 load imb.: force 61.5% pme mesh/force 1.473 Step Time 821000 1642.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43940e+04 5.96312e+04 7.62988e+04 2.66974e+03 2.70689e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47749e+03 1.29761e+06 -1.51335e+05 -1.03875e+07 3.43801e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49882e+03 -9.00083e+06 1.60683e+06 -7.39400e+06 -9.27897e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00590e+02 -3.83383e+02 -4.52696e+02 4.63737e-06 DD step 821999 load imb.: force 58.6% pme mesh/force 1.055 Step Time 822000 1644.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39398e+04 5.99440e+04 7.57299e+04 2.75917e+03 2.69057e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99227e+03 1.29344e+06 -1.51335e+05 -1.03836e+07 3.41092e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72203e+03 -9.00239e+06 1.60174e+06 -7.40065e+06 -9.27897e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99638e+02 -3.83383e+02 -7.37614e+02 4.54708e-06 DD step 822999 load imb.: force 62.6% pme mesh/force 1.472 Step Time 823000 1646.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40707e+04 5.97318e+04 7.60589e+04 2.76215e+03 2.71156e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06183e+03 1.29813e+06 -1.51335e+05 -1.03894e+07 3.45458e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61214e+03 -9.00264e+06 1.60715e+06 -7.39549e+06 -9.27895e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00651e+02 -3.83383e+02 -4.71157e+02 4.57038e-06 DD step 823999 load imb.: force 63.7% pme mesh/force 1.042 Step Time 824000 1648.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37196e+04 5.94430e+04 7.62274e+04 2.58868e+03 2.71062e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47434e+03 1.29579e+06 -1.51335e+05 -1.03889e+07 3.44861e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65202e+03 -9.00470e+06 1.60262e+06 -7.40208e+06 -9.27896e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99802e+02 -3.83383e+02 -4.68272e+02 4.70702e-06 DD step 824999 load imb.: force 60.3% pme mesh/force 1.481 Step Time 825000 1650.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36455e+04 5.93723e+04 7.63295e+04 2.77717e+03 2.70396e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17662e+03 1.29978e+06 -1.51335e+05 -1.03934e+07 3.45529e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71233e+03 -9.00530e+06 1.60827e+06 -7.39703e+06 -9.27891e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00860e+02 -3.83383e+02 -5.34756e+02 4.57881e-06 DD step 825999 load imb.: force 63.6% pme mesh/force 1.033 Step Time 826000 1652.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40012e+04 5.94574e+04 7.58410e+04 2.64179e+03 2.69859e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38742e+03 1.29589e+06 -1.51335e+05 -1.03900e+07 3.43684e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69689e+03 -9.00607e+06 1.60056e+06 -7.40551e+06 -9.27892e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99418e+02 -3.83383e+02 -4.88408e+02 4.60269e-06 DD step 826999 load imb.: force 63.1% pme mesh/force 1.505 Step Time 827000 1654.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35999e+04 5.93804e+04 7.58914e+04 2.60053e+03 2.70127e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31622e+03 1.30338e+06 -1.51335e+05 -1.04004e+07 3.41145e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.96086e+03 -9.00947e+06 1.60085e+06 -7.40862e+06 -9.27886e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99472e+02 -3.83383e+02 -4.34873e+02 4.56447e-06 DD step 827999 load imb.: force 61.4% pme mesh/force 2.012 Step Time 828000 1656.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34874e+04 5.98498e+04 7.63646e+04 2.81803e+03 2.67898e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.86671e+03 1.30346e+06 -1.51335e+05 -1.03999e+07 3.45755e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65955e+03 -9.00836e+06 1.60639e+06 -7.40197e+06 -9.27884e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00507e+02 -3.83383e+02 -4.32160e+02 4.61719e-06 DD step 828999 load imb.: force 60.5% pme mesh/force 1.500 Step Time 829000 1658.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38669e+04 6.05101e+04 7.56849e+04 2.70595e+03 2.69319e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56262e+03 1.29765e+06 -1.51335e+05 -1.03871e+07 3.46618e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75757e+03 -9.00015e+06 1.60665e+06 -7.39350e+06 -9.27876e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00556e+02 -3.83383e+02 -5.05854e+02 4.63455e-06 DD step 829999 load imb.: force 61.1% pme mesh/force 1.499 Step Time 830000 1660.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43119e+04 5.94214e+04 7.58963e+04 2.69668e+03 2.71195e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.53426e+03 1.29857e+06 -1.51335e+05 -1.03863e+07 3.39968e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79768e+03 -9.00034e+06 1.60560e+06 -7.39474e+06 -9.27883e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00360e+02 -3.83383e+02 -5.80196e+02 4.54489e-06 DD step 830999 load imb.: force 61.9% pme mesh/force 1.417 Step Time 831000 1662.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35915e+04 5.89516e+04 7.59918e+04 2.74692e+03 2.68942e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32915e+03 1.29880e+06 -1.51335e+05 -1.03906e+07 3.43096e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74070e+03 -9.00457e+06 1.60357e+06 -7.40100e+06 -9.27881e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99980e+02 -3.83383e+02 -5.66483e+02 4.57762e-06 DD step 831999 load imb.: force 61.5% pme mesh/force 1.927 Step Time 832000 1664.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39516e+04 5.95573e+04 7.59680e+04 2.73355e+03 2.69961e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13377e+03 1.29979e+06 -1.51335e+05 -1.03949e+07 3.46895e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62005e+03 -9.00683e+06 1.60640e+06 -7.40043e+06 -9.27875e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00510e+02 -3.83383e+02 -3.99664e+02 4.51546e-06 DD step 832999 load imb.: force 61.9% pme mesh/force 1.487 Step Time 833000 1666.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39339e+04 5.94792e+04 7.60236e+04 2.59925e+03 2.69400e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.82776e+03 1.29717e+06 -1.51335e+05 -1.03923e+07 3.47093e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59893e+03 -9.00740e+06 1.60298e+06 -7.40442e+06 -9.27870e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99870e+02 -3.83383e+02 -4.02149e+02 4.57650e-06 DD step 833999 load imb.: force 61.7% pme mesh/force 1.111 Step Time 834000 1668.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40820e+04 5.87935e+04 7.60771e+04 2.77889e+03 2.69885e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.78237e+03 1.29776e+06 -1.51335e+05 -1.03929e+07 3.41153e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87014e+03 -9.00696e+06 1.60033e+06 -7.40662e+06 -9.27874e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99375e+02 -3.83383e+02 -4.80102e+02 4.52937e-06 DD step 834999 load imb.: force 60.7% pme mesh/force 1.558 Step Time 835000 1670.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41602e+04 5.93631e+04 7.58028e+04 2.74800e+03 2.68877e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90468e+03 1.29954e+06 -1.51335e+05 -1.03941e+07 3.45595e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78137e+03 -9.00669e+06 1.60420e+06 -7.40250e+06 -9.27870e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00098e+02 -3.83383e+02 -5.06509e+02 4.65891e-06 DD step 835999 load imb.: force 61.6% pme mesh/force 1.511 Step Time 836000 1672.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39101e+04 5.94142e+04 7.60374e+04 2.63994e+03 2.70721e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08504e+03 1.29486e+06 -1.51335e+05 -1.03853e+07 3.42906e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93842e+03 -9.00241e+06 1.60425e+06 -7.39816e+06 -9.27866e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00108e+02 -3.83383e+02 -5.04255e+02 4.68388e-06 DD step 836999 load imb.: force 62.5% pme mesh/force 1.496 Step Time 837000 1674.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40565e+04 5.97478e+04 7.60565e+04 2.73736e+03 2.69180e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.64725e+03 1.30168e+06 -1.51335e+05 -1.03955e+07 3.47734e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76146e+03 -9.00550e+06 1.60519e+06 -7.40031e+06 -9.27864e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00284e+02 -3.83383e+02 -4.77671e+02 4.54961e-06 DD step 837999 load imb.: force 61.0% pme mesh/force 1.049 Step Time 838000 1676.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37531e+04 5.97082e+04 7.59768e+04 2.74795e+03 2.70674e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.51686e+03 1.29746e+06 -1.51335e+05 -1.03864e+07 3.47416e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74040e+03 -9.00001e+06 1.60452e+06 -7.39549e+06 -9.27854e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00159e+02 -3.83383e+02 -3.34337e+02 4.68345e-06 Writing checkpoint, step 838760 at Tue Aug 1 14:33:52 2017 DD step 838999 load imb.: force 60.7% pme mesh/force 1.038 Step Time 839000 1678.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36899e+04 5.93464e+04 7.59331e+04 2.72551e+03 2.70290e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43419e+03 1.29467e+06 -1.51335e+05 -1.03823e+07 3.47778e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90817e+03 -8.99907e+06 1.60370e+06 -7.39537e+06 -9.27860e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00005e+02 -3.83383e+02 -6.14054e+02 4.59598e-06 DD step 839999 load imb.: force 60.6% pme mesh/force 1.958 Step Time 840000 1680.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40269e+04 5.90077e+04 7.58875e+04 2.75318e+03 2.72189e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.19643e+03 1.29944e+06 -1.51335e+05 -1.03940e+07 3.42758e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.92091e+03 -9.00660e+06 1.60441e+06 -7.40219e+06 -9.27852e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00137e+02 -3.83383e+02 -4.09496e+02 4.62516e-06 DD step 840999 load imb.: force 62.1% pme mesh/force 1.092 Step Time 841000 1682.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34346e+04 5.99085e+04 7.64166e+04 2.72933e+03 2.73002e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11584e+03 1.29946e+06 -1.51335e+05 -1.03954e+07 3.47617e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80735e+03 -9.00677e+06 1.60610e+06 -7.40067e+06 -9.27849e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00454e+02 -3.83383e+02 -3.70957e+02 4.55990e-06 DD step 841999 load imb.: force 64.0% pme mesh/force 1.485 Step Time 842000 1684.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40176e+04 5.89661e+04 7.59142e+04 2.72584e+03 2.70402e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25133e+03 1.29614e+06 -1.51335e+05 -1.03930e+07 3.45436e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58497e+03 -9.00913e+06 1.60646e+06 -7.40268e+06 -9.27853e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00520e+02 -3.83383e+02 -5.09066e+02 4.48095e-06 DD step 842999 load imb.: force 60.9% pme mesh/force 1.052 Step Time 843000 1686.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35312e+04 5.91006e+04 7.58480e+04 2.75608e+03 2.70130e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99805e+03 1.29805e+06 -1.51335e+05 -1.03871e+07 3.46866e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73123e+03 -9.00171e+06 1.60502e+06 -7.39669e+06 -9.27856e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00253e+02 -3.83383e+02 -5.11410e+02 4.71974e-06 DD step 843999 load imb.: force 63.6% pme mesh/force 1.062 Step Time 844000 1688.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33514e+04 5.93046e+04 7.58083e+04 2.74387e+03 2.69213e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.92658e+03 1.29356e+06 -1.51335e+05 -1.03887e+07 3.46591e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78299e+03 -9.00796e+06 1.60011e+06 -7.40785e+06 -9.27847e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99332e+02 -3.83383e+02 -6.09682e+02 4.62890e-06 DD step 844999 load imb.: force 61.4% pme mesh/force 1.500 Step Time 845000 1690.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37963e+04 5.92828e+04 7.60783e+04 2.77508e+03 2.71348e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13451e+03 1.29614e+06 -1.51335e+05 -1.03899e+07 3.42707e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84859e+03 -9.00574e+06 1.60121e+06 -7.40454e+06 -9.27834e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99539e+02 -3.83383e+02 -5.16798e+02 4.54668e-06 DD step 845999 load imb.: force 62.7% pme mesh/force 1.473 Step Time 846000 1692.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38199e+04 5.95812e+04 7.60255e+04 2.70195e+03 2.68757e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23363e+03 1.29924e+06 -1.51335e+05 -1.03920e+07 3.46749e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71886e+03 -9.00446e+06 1.59775e+06 -7.40672e+06 -9.27831e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98891e+02 -3.83383e+02 -4.29214e+02 4.57375e-06 DD step 846999 load imb.: force 61.9% pme mesh/force 1.047 Step Time 847000 1694.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40188e+04 5.98146e+04 7.57478e+04 2.67690e+03 2.71141e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13381e+03 1.29826e+06 -1.51335e+05 -1.03918e+07 3.42966e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55827e+03 -9.00548e+06 1.60613e+06 -7.39935e+06 -9.27834e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00459e+02 -3.83383e+02 -4.34207e+02 4.63449e-06 DD step 847999 load imb.: force 62.2% pme mesh/force 1.524 Step Time 848000 1696.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41444e+04 5.99593e+04 7.57933e+04 2.62082e+03 2.69916e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96221e+03 1.29940e+06 -1.51335e+05 -1.03896e+07 3.45746e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68905e+03 -9.00184e+06 1.60585e+06 -7.39598e+06 -9.27834e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00408e+02 -3.83383e+02 -5.01001e+02 4.58810e-06 DD step 848999 load imb.: force 62.2% pme mesh/force 1.599 Step Time 849000 1698.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37140e+04 6.00842e+04 7.56946e+04 2.62831e+03 2.68803e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.12181e+03 1.29919e+06 -1.51335e+05 -1.03948e+07 3.42560e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71050e+03 -9.00786e+06 1.60420e+06 -7.40366e+06 -9.27831e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00098e+02 -3.83383e+02 -6.77741e+02 4.55282e-06 DD step 849999 load imb.: force 64.0% pme mesh/force 1.109 Step Time 850000 1700.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35898e+04 5.91809e+04 7.60022e+04 2.74077e+03 2.69967e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96755e+03 1.30038e+06 -1.51335e+05 -1.03894e+07 3.44782e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65203e+03 -9.00174e+06 1.60452e+06 -7.39722e+06 -9.27829e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00158e+02 -3.83383e+02 -2.71194e+02 4.59500e-06 DD step 850999 load imb.: force 61.4% pme mesh/force 1.098 Step Time 851000 1702.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34020e+04 5.93669e+04 7.57815e+04 2.75385e+03 2.71708e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32167e+03 1.29928e+06 -1.51335e+05 -1.03928e+07 3.43042e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71790e+03 -9.00609e+06 1.60371e+06 -7.40237e+06 -9.27826e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00008e+02 -3.83383e+02 -3.46940e+02 4.70155e-06 DD step 851999 load imb.: force 61.7% pme mesh/force 1.051 Step Time 852000 1704.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34092e+04 5.94199e+04 7.58627e+04 2.75969e+03 2.68480e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.97433e+03 1.29974e+06 -1.51335e+05 -1.03951e+07 3.46330e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57900e+03 -9.00818e+06 1.60207e+06 -7.40611e+06 -9.27822e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99700e+02 -3.83383e+02 -3.40522e+02 4.65981e-06 DD step 852999 load imb.: force 63.0% pme mesh/force 1.048 Step Time 853000 1706.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35982e+04 5.89826e+04 7.61199e+04 2.70839e+03 2.70140e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50717e+03 1.30194e+06 -1.51335e+05 -1.03993e+07 3.44189e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63864e+03 -9.00969e+06 1.59851e+06 -7.41118e+06 -9.27817e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99034e+02 -3.83383e+02 -5.39326e+02 4.53291e-06 DD step 853999 load imb.: force 62.1% pme mesh/force 1.570 Step Time 854000 1708.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39493e+04 6.03497e+04 7.57147e+04 2.60944e+03 2.69644e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.78628e+03 1.30021e+06 -1.51335e+05 -1.03941e+07 3.47645e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75489e+03 -9.00536e+06 1.60560e+06 -7.39976e+06 -9.27804e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00360e+02 -3.83383e+02 -3.73786e+02 4.61022e-06 DD step 854999 load imb.: force 61.0% pme mesh/force 1.119 Step Time 855000 1710.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39914e+04 5.90055e+04 7.57937e+04 2.62600e+03 2.70742e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54315e+03 1.30194e+06 -1.51335e+05 -1.03956e+07 3.44436e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.89735e+03 -9.00559e+06 1.60462e+06 -7.40097e+06 -9.27814e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00176e+02 -3.83383e+02 -5.06230e+02 4.68571e-06 DD step 855999 load imb.: force 59.8% pme mesh/force 1.045 Step Time 856000 1712.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40165e+04 5.96891e+04 7.58604e+04 2.60821e+03 2.68820e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.50498e+03 1.29946e+06 -1.51335e+05 -1.03949e+07 3.43392e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63368e+03 -9.00828e+06 1.60485e+06 -7.40343e+06 -9.27807e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00221e+02 -3.83383e+02 -5.63208e+02 4.58446e-06 DD step 856999 load imb.: force 60.8% pme mesh/force 2.003 Step Time 857000 1714.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37442e+04 5.89983e+04 7.61684e+04 2.69565e+03 2.70863e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.27212e+03 1.30017e+06 -1.51335e+05 -1.03938e+07 3.47254e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74008e+03 -9.00552e+06 1.59755e+06 -7.40796e+06 -9.27802e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98855e+02 -3.83383e+02 -3.86513e+02 4.55990e-06 DD step 857999 load imb.: force 62.4% pme mesh/force 1.025 Step Time 858000 1716.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39165e+04 5.87621e+04 7.59903e+04 2.74884e+03 2.69395e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.69277e+03 1.29585e+06 -1.51335e+05 -1.03911e+07 3.44669e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72229e+03 -9.00736e+06 1.60495e+06 -7.40241e+06 -9.27804e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00238e+02 -3.83383e+02 -6.41788e+02 4.61179e-06 DD step 858999 load imb.: force 61.4% pme mesh/force 1.041 Step Time 859000 1718.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37596e+04 5.93951e+04 7.58515e+04 2.85797e+03 2.70263e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.04739e+03 1.29828e+06 -1.51335e+05 -1.03957e+07 3.43696e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68197e+03 -9.00979e+06 1.60378e+06 -7.40600e+06 -9.27801e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00021e+02 -3.83383e+02 -5.64110e+02 4.63032e-06 DD step 859999 load imb.: force 61.0% pme mesh/force 1.054 Step Time 860000 1720.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38796e+04 5.98659e+04 7.59353e+04 2.72518e+03 2.70560e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.61126e+03 1.29227e+06 -1.51335e+05 -1.03829e+07 3.42036e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53327e+03 -9.00212e+06 1.60356e+06 -7.39856e+06 -9.27798e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99979e+02 -3.83383e+02 -4.90857e+02 4.61642e-06 DD step 860999 load imb.: force 60.6% pme mesh/force 1.126 Step Time 861000 1722.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40260e+04 5.93421e+04 7.58631e+04 2.68621e+03 2.70862e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21208e+03 1.30196e+06 -1.51335e+05 -1.03965e+07 3.43132e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72821e+03 -9.00663e+06 1.60309e+06 -7.40354e+06 -9.27797e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99891e+02 -3.83383e+02 -5.04041e+02 4.57812e-06 DD step 861999 load imb.: force 60.6% pme mesh/force 1.473 Step Time 862000 1724.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42934e+04 5.91641e+04 7.58170e+04 2.79943e+03 2.70834e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15072e+03 1.30151e+06 -1.51335e+05 -1.03976e+07 3.44857e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60961e+03 -9.00798e+06 1.60631e+06 -7.40167e+06 -9.27801e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00493e+02 -3.83383e+02 -4.55807e+02 4.58763e-06 DD step 862999 load imb.: force 61.3% pme mesh/force 1.520 Step Time 863000 1726.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40718e+04 5.92224e+04 7.60983e+04 2.71349e+03 2.69381e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26161e+03 1.29777e+06 -1.51335e+05 -1.03938e+07 3.42960e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67910e+03 -9.00805e+06 1.60486e+06 -7.40319e+06 -9.27795e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00222e+02 -3.83383e+02 -4.05882e+02 4.62396e-06 DD step 863999 load imb.: force 61.4% pme mesh/force 1.080 Step Time 864000 1728.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36981e+04 5.98250e+04 7.60528e+04 2.61739e+03 2.68797e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.71034e+03 1.30112e+06 -1.51335e+05 -1.03964e+07 3.46548e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68621e+03 -9.00753e+06 1.60565e+06 -7.40189e+06 -9.27790e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00369e+02 -3.83383e+02 -3.80679e+02 4.66442e-06 DD step 864999 load imb.: force 61.1% pme mesh/force 1.051 Step Time 865000 1730.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38609e+04 5.95562e+04 7.61590e+04 2.78511e+03 2.71134e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.54131e+03 1.29866e+06 -1.51335e+05 -1.03926e+07 3.45515e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81798e+03 -9.00485e+06 1.60488e+06 -7.39997e+06 -9.27780e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00225e+02 -3.83383e+02 -3.79367e+02 4.53041e-06 DD step 865999 load imb.: force 58.8% pme mesh/force 2.582 Step Time 866000 1732.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38334e+04 5.98162e+04 7.60725e+04 2.72500e+03 2.70769e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.19264e+03 1.29746e+06 -1.51335e+05 -1.03899e+07 3.47835e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60768e+03 -9.00370e+06 1.60183e+06 -7.40186e+06 -9.27773e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99655e+02 -3.83383e+02 -4.54115e+02 4.52708e-06 DD step 866999 load imb.: force 60.8% pme mesh/force 2.360 Step Time 867000 1734.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37415e+04 5.99699e+04 7.58661e+04 2.76300e+03 2.70279e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.69920e+03 1.29781e+06 -1.51335e+05 -1.03867e+07 3.44284e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67153e+03 -9.00105e+06 1.60726e+06 -7.39379e+06 -9.27784e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00672e+02 -3.83383e+02 -6.96364e+02 4.64397e-06 DD step 867999 load imb.: force 62.0% pme mesh/force 1.499 Step Time 868000 1736.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40591e+04 5.93250e+04 7.58680e+04 2.88615e+03 2.71856e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.55470e+03 1.29915e+06 -1.51335e+05 -1.03934e+07 3.44629e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71355e+03 -9.00557e+06 1.60432e+06 -7.40126e+06 -9.27775e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00120e+02 -3.83383e+02 -4.78365e+02 4.56127e-06 DD step 868999 load imb.: force 61.1% pme mesh/force 1.159 Step Time 869000 1738.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.32869e+04 5.95556e+04 7.58428e+04 2.77947e+03 2.71518e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98264e+03 1.29790e+06 -1.51335e+05 -1.03877e+07 3.44160e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69144e+03 -9.00245e+06 1.60243e+06 -7.40002e+06 -9.27776e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99767e+02 -3.83383e+02 -4.83889e+02 4.61858e-06 DD step 869999 load imb.: force 60.9% pme mesh/force 1.471 Step Time 870000 1740.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40061e+04 6.02793e+04 7.60930e+04 2.68092e+03 2.68009e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.49719e+03 1.29825e+06 -1.51335e+05 -1.03901e+07 3.43001e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77690e+03 -9.00371e+06 1.60604e+06 -7.39767e+06 -9.27775e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00443e+02 -3.83383e+02 -4.37300e+02 4.56552e-06 DD step 870999 load imb.: force 61.1% pme mesh/force 1.141 Step Time 871000 1742.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37731e+04 5.96368e+04 7.62020e+04 2.73434e+03 2.68847e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13037e+03 1.29867e+06 -1.51335e+05 -1.03924e+07 3.43574e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82820e+03 -9.00554e+06 1.60373e+06 -7.40181e+06 -9.27769e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00011e+02 -3.83383e+02 -5.72737e+02 4.67464e-06 DD step 871999 load imb.: force 61.0% pme mesh/force 1.520 Step Time 872000 1744.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38878e+04 5.96927e+04 7.61192e+04 2.63586e+03 2.67779e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03511e+03 1.29796e+06 -1.51335e+05 -1.03920e+07 3.46681e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74845e+03 -9.00577e+06 1.60046e+06 -7.40532e+06 -9.27764e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99398e+02 -3.83383e+02 -5.79169e+02 4.65324e-06 DD step 872999 load imb.: force 60.8% pme mesh/force 1.491 Step Time 873000 1746.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38273e+04 5.96548e+04 7.59744e+04 2.73728e+03 2.70281e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35280e+03 1.30089e+06 -1.51335e+05 -1.03926e+07 3.43744e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64445e+03 -9.00347e+06 1.60582e+06 -7.39765e+06 -9.27757e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00401e+02 -3.83383e+02 -3.94833e+02 4.61190e-06 DD step 873999 load imb.: force 60.1% pme mesh/force 1.557 Step Time 874000 1748.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42308e+04 5.95950e+04 7.59478e+04 2.76729e+03 2.68507e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11810e+03 1.29999e+06 -1.51335e+05 -1.03874e+07 3.48271e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72172e+03 -8.99863e+06 1.60512e+06 -7.39352e+06 -9.27753e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00270e+02 -3.83383e+02 -4.88628e+02 4.54868e-06 DD step 874999 load imb.: force 61.1% pme mesh/force 1.132 Step Time 875000 1750.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37719e+04 6.00903e+04 7.61274e+04 2.62204e+03 2.71861e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.80351e+03 1.29807e+06 -1.51335e+05 -1.03936e+07 3.43937e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62980e+03 -9.00725e+06 1.60331e+06 -7.40394e+06 -9.27757e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99932e+02 -3.83383e+02 -5.48754e+02 4.58359e-06 DD step 875999 load imb.: force 61.2% pme mesh/force 1.902 Step Time 876000 1752.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35700e+04 5.91246e+04 7.58934e+04 2.84100e+03 2.68001e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25137e+03 1.29816e+06 -1.51335e+05 -1.03972e+07 3.42043e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.88403e+03 -9.01176e+06 1.60127e+06 -7.41049e+06 -9.27757e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99551e+02 -3.83383e+02 -5.10008e+02 4.62818e-06 DD step 876999 load imb.: force 61.0% pme mesh/force 1.506 Step Time 877000 1754.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35390e+04 5.98351e+04 7.59387e+04 2.84572e+03 2.68556e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.84305e+03 1.30193e+06 -1.51335e+05 -1.03984e+07 3.42967e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70261e+03 -9.00893e+06 1.60344e+06 -7.40550e+06 -9.27750e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99956e+02 -3.83383e+02 -4.69296e+02 4.56257e-06 DD step 877999 load imb.: force 61.5% pme mesh/force 1.037 Step Time 878000 1756.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40803e+04 5.90928e+04 7.60089e+04 2.69038e+03 2.70297e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38050e+03 1.29832e+06 -1.51335e+05 -1.03917e+07 3.44904e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78515e+03 -9.00516e+06 1.60033e+06 -7.40483e+06 -9.27748e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99375e+02 -3.83383e+02 -4.54515e+02 4.63709e-06 DD step 878999 load imb.: force 62.0% pme mesh/force 1.042 Step Time 879000 1758.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38151e+04 5.98024e+04 7.57355e+04 2.83578e+03 2.71405e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99678e+03 1.29268e+06 -1.51335e+05 -1.03875e+07 3.46621e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.44606e+03 -9.00669e+06 1.60293e+06 -7.40376e+06 -9.27747e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99861e+02 -3.83383e+02 -3.77260e+02 4.57723e-06 DD step 879999 load imb.: force 61.4% pme mesh/force 1.577 Step Time 880000 1760.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37878e+04 5.99756e+04 7.59596e+04 2.71173e+03 2.66939e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09254e+03 1.29820e+06 -1.51335e+05 -1.03944e+07 3.45440e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83849e+03 -9.00793e+06 1.60213e+06 -7.40581e+06 -9.27739e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99711e+02 -3.83383e+02 -3.70266e+02 4.62445e-06 DD step 880999 load imb.: force 61.0% pme mesh/force 1.943 Step Time 881000 1762.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34642e+04 5.95164e+04 7.59561e+04 2.65328e+03 2.69827e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.82086e+03 1.29766e+06 -1.51335e+05 -1.03871e+07 3.45996e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.50596e+03 -9.00130e+06 1.60469e+06 -7.39661e+06 -9.27748e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00190e+02 -3.83383e+02 -4.31132e+02 4.62386e-06 Writing checkpoint, step 881600 at Tue Aug 1 14:48:52 2017 DD step 881999 load imb.: force 60.8% pme mesh/force 1.500 Step Time 882000 1764.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37523e+04 5.98579e+04 7.58097e+04 2.82486e+03 2.71887e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.76588e+03 1.29975e+06 -1.51335e+05 -1.03955e+07 3.42400e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.51753e+03 -9.00813e+06 1.60708e+06 -7.40106e+06 -9.27741e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00637e+02 -3.83383e+02 -5.62729e+02 4.68356e-06 DD step 882999 load imb.: force 63.0% pme mesh/force 1.934 Step Time 883000 1766.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36200e+04 5.92708e+04 7.58028e+04 2.64731e+03 2.70776e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43322e+03 1.30151e+06 -1.51335e+05 -1.03956e+07 3.44801e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74888e+03 -9.00639e+06 1.59869e+06 -7.40770e+06 -9.27734e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99067e+02 -3.83383e+02 -5.41377e+02 4.59709e-06 DD step 883999 load imb.: force 60.5% pme mesh/force 1.522 Step Time 884000 1768.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37295e+04 5.94841e+04 7.58551e+04 2.75666e+03 2.70452e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.33880e+03 1.30045e+06 -1.51335e+05 -1.03959e+07 3.44533e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60772e+03 -9.00750e+06 1.60336e+06 -7.40414e+06 -9.27731e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99941e+02 -3.83383e+02 -5.25170e+02 4.57717e-06 DD step 884999 load imb.: force 61.7% pme mesh/force 1.074 Step Time 885000 1770.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37234e+04 5.98875e+04 7.59829e+04 2.67390e+03 2.70153e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16682e+03 1.29972e+06 -1.51335e+05 -1.03887e+07 3.44215e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73384e+03 -9.00066e+06 1.60482e+06 -7.39584e+06 -9.27735e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00215e+02 -3.83383e+02 -3.45316e+02 4.55787e-06 DD step 885999 load imb.: force 61.9% pme mesh/force 1.490 Step Time 886000 1772.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37017e+04 5.93669e+04 7.61712e+04 2.82432e+03 2.67923e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39292e+03 1.29551e+06 -1.51335e+05 -1.03890e+07 3.48893e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81806e+03 -9.00488e+06 1.60688e+06 -7.39800e+06 -9.27737e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00600e+02 -3.83383e+02 -3.67910e+02 4.68298e-06 DD step 886999 load imb.: force 61.6% pme mesh/force 1.040 Step Time 887000 1774.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37683e+04 5.94330e+04 7.60833e+04 2.60076e+03 2.69156e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26004e+03 1.30202e+06 -1.51335e+05 -1.03998e+07 3.47810e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.98888e+03 -9.00928e+06 1.60120e+06 -7.40808e+06 -9.27730e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99538e+02 -3.83383e+02 -4.54831e+02 4.56450e-06 DD step 887999 load imb.: force 61.6% pme mesh/force 1.114 Step Time 888000 1776.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37536e+04 5.95026e+04 7.58990e+04 2.74040e+03 2.70175e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.67140e+03 1.29552e+06 -1.51335e+05 -1.03898e+07 3.44348e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59929e+03 -9.00604e+06 1.60399e+06 -7.40206e+06 -9.27725e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00058e+02 -3.83383e+02 -5.27880e+02 4.54156e-06 DD step 888999 load imb.: force 61.6% pme mesh/force 1.531 Step Time 889000 1778.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34220e+04 6.01926e+04 7.58954e+04 2.70668e+03 2.68074e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41246e+03 1.29427e+06 -1.51335e+05 -1.03874e+07 3.44310e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74578e+03 -9.00486e+06 1.60263e+06 -7.40224e+06 -9.27727e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99804e+02 -3.83383e+02 -4.88580e+02 4.59429e-06 DD step 889999 load imb.: force 61.7% pme mesh/force 1.132 Step Time 890000 1780.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34490e+04 5.88851e+04 7.61468e+04 2.65055e+03 2.72688e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.18416e+03 1.30141e+06 -1.51335e+05 -1.03939e+07 3.41328e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.47386e+03 -9.00566e+06 1.60145e+06 -7.40420e+06 -9.27728e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99585e+02 -3.83383e+02 -2.75383e+02 4.63560e-06 DD step 890999 load imb.: force 62.7% pme mesh/force 1.950 Step Time 891000 1782.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38941e+04 6.00558e+04 7.57587e+04 2.74434e+03 2.70032e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39358e+03 1.29712e+06 -1.51335e+05 -1.03907e+07 3.44373e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53008e+03 -9.00508e+06 1.60349e+06 -7.40160e+06 -9.27721e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99965e+02 -3.83383e+02 -4.29570e+02 4.56775e-06 DD step 891999 load imb.: force 61.7% pme mesh/force 2.796 Step Time 892000 1784.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36386e+04 5.93118e+04 7.61267e+04 2.74713e+03 2.70670e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37779e+03 1.30090e+06 -1.51335e+05 -1.03948e+07 3.43898e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74968e+03 -9.00583e+06 1.60433e+06 -7.40150e+06 -9.27715e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00123e+02 -3.83383e+02 -5.42550e+02 4.56843e-06 DD step 892999 load imb.: force 62.5% pme mesh/force 2.375 Step Time 893000 1786.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37510e+04 6.00396e+04 7.56061e+04 2.65772e+03 2.68015e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.44003e+03 1.30023e+06 -1.51335e+05 -1.03993e+07 3.44631e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54741e+03 -9.01208e+06 1.60070e+06 -7.41138e+06 -9.27711e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99445e+02 -3.83383e+02 -3.65207e+02 4.52577e-06 DD step 893999 load imb.: force 62.9% pme mesh/force 1.464 Step Time 894000 1788.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40133e+04 5.89669e+04 7.60490e+04 2.68681e+03 2.70912e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.19324e+03 1.29691e+06 -1.51335e+05 -1.03893e+07 3.46074e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.48464e+03 -9.00463e+06 1.60775e+06 -7.39688e+06 -9.27708e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00763e+02 -3.83383e+02 -3.92108e+02 4.62997e-06 DD step 894999 load imb.: force 59.7% pme mesh/force 2.436 Step Time 895000 1790.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36212e+04 5.91757e+04 7.57033e+04 2.65138e+03 2.71011e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.33751e+03 1.30030e+06 -1.51335e+05 -1.04004e+07 3.41067e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.55489e+03 -9.01320e+06 1.60390e+06 -7.40930e+06 -9.27713e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00041e+02 -3.83383e+02 -4.31327e+02 4.52354e-06 DD step 895999 load imb.: force 63.4% pme mesh/force 1.139 Step Time 896000 1792.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35608e+04 5.94627e+04 7.58572e+04 2.79491e+03 2.71109e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.89308e+03 1.30118e+06 -1.51335e+05 -1.03952e+07 3.45806e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60767e+03 -9.00649e+06 1.60278e+06 -7.40371e+06 -9.27710e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99832e+02 -3.83383e+02 -4.13017e+02 4.60300e-06 DD step 896999 load imb.: force 60.1% pme mesh/force 1.510 Step Time 897000 1794.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36205e+04 5.83929e+04 7.57073e+04 2.69844e+03 2.69569e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47709e+03 1.29839e+06 -1.51335e+05 -1.03938e+07 3.47106e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.43391e+03 -9.00870e+06 1.60124e+06 -7.40746e+06 -9.27713e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99545e+02 -3.83383e+02 -3.81533e+02 4.64234e-06 DD step 897999 load imb.: force 59.2% pme mesh/force 2.449 Step Time 898000 1796.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41812e+04 5.95894e+04 7.58147e+04 2.82723e+03 2.69152e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.72036e+03 1.29523e+06 -1.51335e+05 -1.03867e+07 3.44390e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77538e+03 -9.00355e+06 1.60339e+06 -7.40016e+06 -9.27707e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99947e+02 -3.83383e+02 -4.46183e+02 4.55083e-06 DD step 898999 load imb.: force 61.0% pme mesh/force 2.810 Step Time 899000 1798.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36065e+04 5.86693e+04 7.60173e+04 2.70358e+03 2.70157e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.25303e+03 1.29850e+06 -1.51335e+05 -1.03913e+07 3.47185e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81394e+03 -9.00533e+06 1.60474e+06 -7.40059e+06 -9.27708e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00200e+02 -3.83383e+02 -4.84626e+02 4.62456e-06 DD step 899999 load imb.: force 61.1% pme mesh/force 1.955 Step Time 900000 1800.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40677e+04 5.85878e+04 7.61345e+04 2.69162e+03 2.71256e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.81747e+03 1.29789e+06 -1.51335e+05 -1.03924e+07 3.46366e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64678e+03 -9.00715e+06 1.60572e+06 -7.40144e+06 -9.27704e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00382e+02 -3.83383e+02 -5.02662e+02 4.60590e-06 DD step 900999 load imb.: force 62.1% pme mesh/force 1.835 Step Time 901000 1802.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39251e+04 5.93470e+04 7.57664e+04 2.73964e+03 2.69870e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16950e+03 1.29846e+06 -1.51335e+05 -1.03893e+07 3.47135e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61363e+03 -9.00288e+06 1.60288e+06 -7.40000e+06 -9.27697e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99852e+02 -3.83383e+02 -4.17113e+02 4.65102e-06 DD step 901999 load imb.: force 59.6% pme mesh/force 1.060 Step Time 902000 1804.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41801e+04 5.98968e+04 7.60681e+04 2.72097e+03 2.71188e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.85668e+03 1.29553e+06 -1.51335e+05 -1.03884e+07 3.46698e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86079e+03 -9.00380e+06 1.60936e+06 -7.39444e+06 -9.27692e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.01063e+02 -3.83383e+02 -5.91718e+02 4.62753e-06 DD step 902999 load imb.: force 63.0% pme mesh/force 1.039 Step Time 903000 1806.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42676e+04 5.95287e+04 7.60757e+04 2.71693e+03 2.69543e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.59365e+03 1.29526e+06 -1.51335e+05 -1.03871e+07 3.43482e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54585e+03 -9.00315e+06 1.60300e+06 -7.40015e+06 -9.27690e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99874e+02 -3.83383e+02 -5.30102e+02 4.58071e-06 DD step 903999 load imb.: force 61.6% pme mesh/force 1.944 Step Time 904000 1808.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39266e+04 5.94713e+04 7.61746e+04 2.80069e+03 2.70307e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.76521e+03 1.29602e+06 -1.51335e+05 -1.03864e+07 3.44327e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74163e+03 -9.00137e+06 1.60519e+06 -7.39617e+06 -9.27694e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00284e+02 -3.83383e+02 -5.22441e+02 4.54659e-06 DD step 904999 load imb.: force 59.6% pme mesh/force 1.525 Step Time 905000 1810.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38241e+04 5.94795e+04 7.61714e+04 2.75186e+03 2.68290e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.72106e+03 1.29217e+06 -1.51335e+05 -1.03843e+07 3.44265e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81386e+03 -9.00449e+06 1.60139e+06 -7.40310e+06 -9.27693e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99573e+02 -3.83383e+02 -4.74637e+02 4.60095e-06 DD step 905999 load imb.: force 62.6% pme mesh/force 2.028 Step Time 906000 1812.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40329e+04 5.98896e+04 7.57660e+04 2.71365e+03 2.68214e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.65092e+03 1.29956e+06 -1.51335e+05 -1.03937e+07 3.42472e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68062e+03 -9.00667e+06 1.60620e+06 -7.40047e+06 -9.27684e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00472e+02 -3.83383e+02 -4.71471e+02 4.62862e-06 DD step 906999 load imb.: force 62.5% pme mesh/force 1.488 Step Time 907000 1814.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37344e+04 6.00357e+04 7.62569e+04 2.72997e+03 2.68877e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06843e+03 1.29237e+06 -1.51335e+05 -1.03836e+07 3.44780e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.86591e+03 -9.00248e+06 1.60454e+06 -7.39794e+06 -9.27686e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00162e+02 -3.83383e+02 -3.31821e+02 4.50443e-06 DD step 907999 load imb.: force 64.3% pme mesh/force 1.096 Step Time 908000 1816.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40532e+04 5.98611e+04 7.56240e+04 2.80896e+03 2.70590e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17308e+03 1.29900e+06 -1.51335e+05 -1.03900e+07 3.44916e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77419e+03 -9.00252e+06 1.60329e+06 -7.39923e+06 -9.27680e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99927e+02 -3.83383e+02 -4.86599e+02 4.59735e-06 DD step 908999 load imb.: force 61.9% pme mesh/force 1.546 Step Time 909000 1818.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38100e+04 5.90403e+04 7.56709e+04 2.65651e+03 2.69786e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.01661e+04 1.29761e+06 -1.51335e+05 -1.03915e+07 3.46602e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77482e+03 -9.00544e+06 1.60364e+06 -7.40181e+06 -9.27679e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99993e+02 -3.83383e+02 -5.56750e+02 4.56392e-06 DD step 909999 load imb.: force 59.9% pme mesh/force 1.569 Step Time 910000 1820.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33232e+04 5.88810e+04 7.56989e+04 2.76165e+03 2.71855e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41178e+03 1.29759e+06 -1.51335e+05 -1.03933e+07 3.42781e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65380e+03 -9.00888e+06 1.60093e+06 -7.40795e+06 -9.27681e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99486e+02 -3.83383e+02 -3.88593e+02 4.63585e-06 DD step 910999 load imb.: force 60.8% pme mesh/force 1.100 Step Time 911000 1822.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34772e+04 5.92579e+04 7.61962e+04 2.76724e+03 2.72036e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.01063e+04 1.29927e+06 -1.51335e+05 -1.03954e+07 3.45235e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90108e+03 -9.00703e+06 1.60276e+06 -7.40427e+06 -9.27669e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99829e+02 -3.83383e+02 -4.06988e+02 4.55976e-06 DD step 911999 load imb.: force 62.2% pme mesh/force 1.043 Step Time 912000 1824.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.31980e+04 5.96445e+04 7.59012e+04 2.72249e+03 2.71485e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.81936e+03 1.29823e+06 -1.51335e+05 -1.03946e+07 3.44646e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64760e+03 -9.00811e+06 1.60684e+06 -7.40128e+06 -9.27680e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00591e+02 -3.83383e+02 -4.03432e+02 4.59938e-06 DD step 912999 load imb.: force 59.3% pme mesh/force 1.955 Step Time 913000 1826.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38982e+04 5.98277e+04 7.61363e+04 2.70924e+03 2.71523e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26833e+03 1.29862e+06 -1.51335e+05 -1.03917e+07 3.43558e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67443e+03 -9.00441e+06 1.60549e+06 -7.39892e+06 -9.27667e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00339e+02 -3.83383e+02 -4.97748e+02 4.53321e-06 DD step 913999 load imb.: force 61.5% pme mesh/force 1.125 Step Time 914000 1828.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35707e+04 5.98369e+04 7.60636e+04 2.59156e+03 2.67324e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.09033e+03 1.30071e+06 -1.51335e+05 -1.03943e+07 3.43212e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.82356e+03 -9.00587e+06 1.60421e+06 -7.40167e+06 -9.27666e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00100e+02 -3.83383e+02 -4.69639e+02 4.67286e-06 DD step 914999 load imb.: force 61.3% pme mesh/force 1.039 Step Time 915000 1830.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38065e+04 6.00559e+04 7.60660e+04 2.72950e+03 2.70664e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.24809e+03 1.29494e+06 -1.51335e+05 -1.03853e+07 3.43875e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68436e+03 -9.00170e+06 1.60805e+06 -7.39365e+06 -9.27668e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00818e+02 -3.83383e+02 -4.07518e+02 4.61872e-06 DD step 915999 load imb.: force 59.2% pme mesh/force 1.219 Step Time 916000 1832.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40535e+04 5.92869e+04 7.60518e+04 2.67470e+03 2.70122e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.05788e+03 1.30217e+06 -1.51335e+05 -1.03954e+07 3.42939e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70111e+03 -9.00545e+06 1.60706e+06 -7.39838e+06 -9.27658e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00634e+02 -3.83383e+02 -3.93352e+02 4.67196e-06 DD step 916999 load imb.: force 61.4% pme mesh/force 1.970 Step Time 917000 1834.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39255e+04 6.00161e+04 7.58668e+04 2.67356e+03 2.69904e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.34255e+03 1.29992e+06 -1.51335e+05 -1.03951e+07 3.45345e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58272e+03 -9.00664e+06 1.59990e+06 -7.40673e+06 -9.27653e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99295e+02 -3.83383e+02 -4.77210e+02 4.48818e-06 DD step 917999 load imb.: force 60.9% pme mesh/force 1.034 Step Time 918000 1836.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.31429e+04 5.94195e+04 7.60379e+04 2.65944e+03 2.68189e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.73600e+03 1.29451e+06 -1.51335e+05 -1.03900e+07 3.42802e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49166e+03 -9.00821e+06 1.60007e+06 -7.40814e+06 -9.27659e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99326e+02 -3.83383e+02 -5.83268e+02 4.69893e-06 DD step 918999 load imb.: force 61.9% pme mesh/force 1.045 Step Time 919000 1838.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39825e+04 5.90005e+04 7.58944e+04 2.85605e+03 2.69992e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96615e+03 1.29897e+06 -1.51335e+05 -1.03934e+07 3.45989e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.56978e+03 -9.00688e+06 1.60633e+06 -7.40055e+06 -9.27662e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00497e+02 -3.83383e+02 -3.57568e+02 4.60846e-06 DD step 919999 load imb.: force 62.5% pme mesh/force 1.047 Step Time 920000 1840.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40546e+04 5.86032e+04 7.58786e+04 2.69106e+03 2.69318e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90373e+03 1.29803e+06 -1.51335e+05 -1.03909e+07 3.45011e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76344e+03 -9.00591e+06 1.60225e+06 -7.40366e+06 -9.27654e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99733e+02 -3.83383e+02 -4.58599e+02 4.60669e-06 DD step 920999 load imb.: force 61.2% pme mesh/force 1.493 Step Time 921000 1842.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38699e+04 5.95680e+04 7.56802e+04 2.80513e+03 2.70294e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.92333e+03 1.29818e+06 -1.51335e+05 -1.03915e+07 3.42999e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66782e+03 -9.00580e+06 1.60148e+06 -7.40433e+06 -9.27649e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99589e+02 -3.83383e+02 -4.92144e+02 4.55603e-06 DD step 921999 load imb.: force 61.8% pme mesh/force 1.127 Step Time 922000 1844.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41262e+04 5.94820e+04 7.59194e+04 2.85470e+03 2.69892e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43591e+03 1.29843e+06 -1.51335e+05 -1.03913e+07 3.47535e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.61470e+03 -9.00403e+06 1.60403e+06 -7.40000e+06 -9.27652e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00067e+02 -3.83383e+02 -5.18397e+02 4.52003e-06 Writing checkpoint, step 922040 at Tue Aug 1 15:03:52 2017 DD step 922999 load imb.: force 61.9% pme mesh/force 1.034 Step Time 923000 1846.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35756e+04 5.92011e+04 7.56697e+04 2.76383e+03 2.71009e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.13714e+03 1.29778e+06 -1.51335e+05 -1.03932e+07 3.45541e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.57047e+03 -9.00818e+06 1.60115e+06 -7.40703e+06 -9.27647e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99527e+02 -3.83383e+02 -5.68651e+02 4.59519e-06 DD step 923999 load imb.: force 61.8% pme mesh/force 1.546 Step Time 924000 1848.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38570e+04 5.96436e+04 7.62323e+04 2.81111e+03 2.69544e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20979e+03 1.29727e+06 -1.51335e+05 -1.03907e+07 3.42991e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70330e+03 -9.00502e+06 1.60417e+06 -7.40086e+06 -9.27638e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00092e+02 -3.83383e+02 -4.98284e+02 4.61059e-06 DD step 924999 load imb.: force 59.9% pme mesh/force 1.936 Step Time 925000 1850.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39713e+04 5.95540e+04 7.60328e+04 2.78452e+03 2.70439e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98386e+03 1.30074e+06 -1.51335e+05 -1.03975e+07 3.42648e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63461e+03 -9.00878e+06 1.60232e+06 -7.40646e+06 -9.27635e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99746e+02 -3.83383e+02 -4.17101e+02 4.60147e-06 DD step 925999 load imb.: force 60.9% pme mesh/force 1.475 Step Time 926000 1852.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36549e+04 5.96172e+04 7.60192e+04 2.77724e+03 2.71287e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22683e+03 1.29922e+06 -1.51335e+05 -1.03909e+07 3.44116e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59640e+03 -9.00355e+06 1.60562e+06 -7.39792e+06 -9.27639e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00365e+02 -3.83383e+02 -4.14991e+02 4.69629e-06 DD step 926999 load imb.: force 62.0% pme mesh/force 1.034 Step Time 927000 1854.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34800e+04 5.94934e+04 7.58207e+04 2.65713e+03 2.71405e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50869e+03 1.30034e+06 -1.51335e+05 -1.03901e+07 3.46139e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76173e+03 -9.00162e+06 1.60705e+06 -7.39457e+06 -9.27631e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00632e+02 -3.83383e+02 -4.00108e+02 4.66696e-06 DD step 927999 load imb.: force 59.3% pme mesh/force 2.900 Step Time 928000 1856.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.45305e+04 5.95626e+04 7.58533e+04 2.74207e+03 2.70321e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16279e+03 1.29670e+06 -1.51335e+05 -1.03900e+07 3.47263e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77121e+03 -9.00423e+06 1.60245e+06 -7.40178e+06 -9.27623e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99771e+02 -3.83383e+02 -4.44655e+02 4.60764e-06 DD step 928999 load imb.: force 60.5% pme mesh/force 1.945 Step Time 929000 1858.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38109e+04 5.93730e+04 7.55362e+04 2.74567e+03 2.71348e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35221e+03 1.29698e+06 -1.51335e+05 -1.03875e+07 3.48116e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.83625e+03 -9.00223e+06 1.60373e+06 -7.39850e+06 -9.27627e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00011e+02 -3.83383e+02 -3.45740e+02 4.50471e-06 DD step 929999 load imb.: force 60.5% pme mesh/force 1.512 Step Time 930000 1860.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39082e+04 5.93182e+04 7.58674e+04 2.85679e+03 2.69762e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.97466e+03 1.29815e+06 -1.51335e+05 -1.03862e+07 3.43794e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60666e+03 -9.00052e+06 1.60264e+06 -7.39788e+06 -9.27619e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99806e+02 -3.83383e+02 -4.80237e+02 4.69277e-06 DD step 930999 load imb.: force 62.0% pme mesh/force 1.900 Step Time 931000 1862.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36914e+04 5.98522e+04 7.59231e+04 2.73904e+03 2.68790e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.21689e+03 1.29746e+06 -1.51335e+05 -1.03885e+07 3.42149e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67393e+03 -9.00318e+06 1.60365e+06 -7.39954e+06 -9.27617e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99995e+02 -3.83383e+02 -5.10690e+02 4.58641e-06 DD step 931999 load imb.: force 61.2% pme mesh/force 2.376 Step Time 932000 1864.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41041e+04 5.91802e+04 7.62046e+04 2.66037e+03 2.68451e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.90356e+03 1.30165e+06 -1.51335e+05 -1.03995e+07 3.47705e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84594e+03 -9.00968e+06 1.60055e+06 -7.40913e+06 -9.27614e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99416e+02 -3.83383e+02 -3.83300e+02 4.53330e-06 DD step 932999 load imb.: force 63.5% pme mesh/force 1.989 Step Time 933000 1866.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36142e+04 5.90452e+04 7.58708e+04 2.60706e+03 2.71813e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.85137e+03 1.29748e+06 -1.51335e+05 -1.03901e+07 3.47581e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74842e+03 -9.00428e+06 1.60406e+06 -7.40022e+06 -9.27618e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00073e+02 -3.83383e+02 -6.08282e+02 4.59740e-06 DD step 933999 load imb.: force 63.8% pme mesh/force 1.040 Step Time 934000 1868.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41850e+04 5.95982e+04 7.60185e+04 2.67883e+03 2.71594e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.10437e+03 1.30145e+06 -1.51335e+05 -1.03905e+07 3.44627e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70789e+03 -9.00046e+06 1.60083e+06 -7.39963e+06 -9.27608e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99468e+02 -3.83383e+02 -4.44318e+02 4.55588e-06 DD step 934999 load imb.: force 63.0% pme mesh/force 1.144 Step Time 935000 1870.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34320e+04 5.97409e+04 7.55518e+04 2.81401e+03 2.67647e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.44384e+03 1.30216e+06 -1.51335e+05 -1.03981e+07 3.45046e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60952e+03 -9.00941e+06 1.60124e+06 -7.40817e+06 -9.27602e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99545e+02 -3.83383e+02 -4.18986e+02 4.60831e-06 DD step 935999 load imb.: force 61.8% pme mesh/force 1.123 Step Time 936000 1872.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35496e+04 5.95155e+04 7.58453e+04 2.63837e+03 2.68816e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.50701e+03 1.29790e+06 -1.51335e+05 -1.03912e+07 3.43898e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67423e+03 -9.00564e+06 1.60366e+06 -7.40198e+06 -9.27608e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99997e+02 -3.83383e+02 -4.79131e+02 4.59347e-06 DD step 936999 load imb.: force 58.8% pme mesh/force 1.497 Step Time 937000 1874.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39395e+04 5.98461e+04 7.55928e+04 2.55102e+03 2.69360e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.32062e+03 1.29448e+06 -1.51335e+05 -1.03877e+07 3.44617e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.79165e+03 -9.00506e+06 1.60251e+06 -7.40256e+06 -9.27603e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99782e+02 -3.83383e+02 -4.42636e+02 4.64178e-06 DD step 937999 load imb.: force 62.2% pme mesh/force 1.064 Step Time 938000 1876.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.47122e+04 5.98160e+04 7.62104e+04 2.72130e+03 2.69005e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.31740e+03 1.29576e+06 -1.51335e+05 -1.03898e+07 3.44837e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.73089e+03 -9.00453e+06 1.60413e+06 -7.40039e+06 -9.27596e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00086e+02 -3.83383e+02 -6.13489e+02 4.62677e-06 DD step 938999 load imb.: force 62.2% pme mesh/force 2.017 Step Time 939000 1878.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37414e+04 5.97090e+04 7.57331e+04 2.74770e+03 2.69687e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39440e+03 1.29926e+06 -1.51335e+05 -1.03958e+07 3.44751e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63279e+03 -9.00846e+06 1.60279e+06 -7.40567e+06 -9.27604e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99835e+02 -3.83383e+02 -4.92186e+02 4.55024e-06 DD step 939999 load imb.: force 61.8% pme mesh/force 1.497 Step Time 940000 1880.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39936e+04 5.90510e+04 7.59163e+04 2.82053e+03 2.71280e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.33731e+03 1.29412e+06 -1.51335e+05 -1.03872e+07 3.43378e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.91059e+03 -9.00494e+06 1.60459e+06 -7.40035e+06 -9.27600e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00171e+02 -3.83383e+02 -4.89248e+02 4.66977e-06 DD step 940999 load imb.: force 62.6% pme mesh/force 1.047 Step Time 941000 1882.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41338e+04 5.96993e+04 7.58999e+04 2.71409e+03 2.69724e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07373e+03 1.29835e+06 -1.51335e+05 -1.03932e+07 3.46485e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.49560e+03 -9.00650e+06 1.60305e+06 -7.40344e+06 -9.27592e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99884e+02 -3.83383e+02 -3.62119e+02 4.60364e-06 DD step 941999 load imb.: force 61.5% pme mesh/force 1.484 Step Time 942000 1884.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39339e+04 5.95508e+04 7.60540e+04 2.68693e+03 2.69533e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.83696e+03 1.30049e+06 -1.51335e+05 -1.03950e+07 3.44529e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64704e+03 -9.00668e+06 1.60515e+06 -7.40153e+06 -9.27596e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00276e+02 -3.83383e+02 -4.01444e+02 4.56886e-06 DD step 942999 load imb.: force 60.5% pme mesh/force 1.055 Step Time 943000 1886.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36425e+04 5.95120e+04 7.60573e+04 2.79158e+03 2.72447e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.36129e+03 1.29796e+06 -1.51335e+05 -1.03896e+07 3.44222e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.84106e+03 -9.00315e+06 1.60353e+06 -7.39962e+06 -9.27586e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99974e+02 -3.83383e+02 -5.69402e+02 4.58332e-06 DD step 943999 load imb.: force 61.2% pme mesh/force 2.403 Step Time 944000 1888.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39979e+04 5.89652e+04 7.58888e+04 2.69251e+03 2.69365e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.73886e+03 1.30090e+06 -1.51335e+05 -1.03967e+07 3.44460e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72297e+03 -9.00876e+06 1.60314e+06 -7.40562e+06 -9.27586e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99901e+02 -3.83383e+02 -5.31360e+02 4.64487e-06 DD step 944999 load imb.: force 58.9% pme mesh/force 1.164 Step Time 945000 1890.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36754e+04 5.92464e+04 7.56405e+04 2.72670e+03 2.71920e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.82215e+03 1.29726e+06 -1.51335e+05 -1.03907e+07 3.45104e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67061e+03 -9.00528e+06 1.60088e+06 -7.40440e+06 -9.27586e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99478e+02 -3.83383e+02 -4.45088e+02 4.70292e-06 DD step 945999 load imb.: force 62.3% pme mesh/force 2.805 Step Time 946000 1892.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38509e+04 5.90395e+04 7.60342e+04 2.76450e+03 2.70908e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.03184e+03 1.30073e+06 -1.51335e+05 -1.03935e+07 3.43541e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63680e+03 -9.00529e+06 1.60669e+06 -7.39859e+06 -9.27588e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00565e+02 -3.83383e+02 -3.45656e+02 4.57900e-06 DD step 946999 load imb.: force 62.5% pme mesh/force 1.041 Step Time 947000 1894.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34276e+04 5.90300e+04 7.57219e+04 2.79107e+03 2.69624e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.96632e+03 1.30299e+06 -1.51335e+05 -1.03981e+07 3.44799e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.63476e+03 -9.00841e+06 1.60212e+06 -7.40629e+06 -9.27581e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99709e+02 -3.83383e+02 -4.56183e+02 4.67182e-06 DD step 947999 load imb.: force 63.2% pme mesh/force 2.254 Step Time 948000 1896.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38236e+04 5.99286e+04 7.59570e+04 2.76484e+03 2.69731e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.00281e+04 1.29516e+06 -1.51335e+05 -1.03910e+07 3.43942e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65944e+03 -9.00666e+06 1.60482e+06 -7.40184e+06 -9.27573e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00214e+02 -3.83383e+02 -5.56567e+02 4.60802e-06 DD step 948999 load imb.: force 60.9% pme mesh/force 1.069 Step Time 949000 1898.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38686e+04 5.93852e+04 7.58464e+04 2.77096e+03 2.69800e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.30013e+03 1.29580e+06 -1.51335e+05 -1.03909e+07 3.44759e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64922e+03 -9.00717e+06 1.60512e+06 -7.40206e+06 -9.27574e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00270e+02 -3.83383e+02 -4.54858e+02 4.61093e-06 DD step 949999 load imb.: force 61.0% pme mesh/force 1.494 Step Time 950000 1900.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35875e+04 5.96434e+04 7.58934e+04 2.70432e+03 2.69804e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20295e+03 1.30080e+06 -1.51335e+05 -1.03951e+07 3.45290e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54526e+03 -9.00658e+06 1.60266e+06 -7.40392e+06 -9.27562e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99810e+02 -3.83383e+02 -4.98144e+02 4.57033e-06 DD step 950999 load imb.: force 62.0% pme mesh/force 1.478 Step Time 951000 1902.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37624e+04 5.91043e+04 7.59391e+04 2.71791e+03 2.70091e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44825e+03 1.29750e+06 -1.51335e+05 -1.03924e+07 3.45705e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.60260e+03 -9.00706e+06 1.60015e+06 -7.40691e+06 -9.27566e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99341e+02 -3.83383e+02 -5.37092e+02 4.60649e-06 DD step 951999 load imb.: force 61.9% pme mesh/force 1.507 Step Time 952000 1904.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39481e+04 5.93571e+04 7.55151e+04 2.63845e+03 2.67794e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.15228e+03 1.29581e+06 -1.51335e+05 -1.03907e+07 3.44370e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66514e+03 -9.00775e+06 1.60833e+06 -7.39943e+06 -9.27575e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00871e+02 -3.83383e+02 -5.38216e+02 4.53703e-06 DD step 952999 load imb.: force 62.1% pme mesh/force 1.068 Step Time 953000 1906.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36673e+04 5.92673e+04 7.57996e+04 2.64445e+03 2.70766e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.36011e+03 1.29565e+06 -1.51335e+05 -1.03842e+07 3.40039e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75740e+03 -9.00128e+06 1.60366e+06 -7.39762e+06 -9.27567e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99997e+02 -3.83383e+02 -2.61883e+02 4.63812e-06 DD step 953999 load imb.: force 62.1% pme mesh/force 1.507 Step Time 954000 1908.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40562e+04 5.97183e+04 7.63732e+04 2.68204e+03 2.69049e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.98439e+03 1.29949e+06 -1.51335e+05 -1.03875e+07 3.45180e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81315e+03 -8.99927e+06 1.60620e+06 -7.39307e+06 -9.27559e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00472e+02 -3.83383e+02 -4.77826e+02 4.63098e-06 DD step 954999 load imb.: force 60.8% pme mesh/force 1.040 Step Time 955000 1910.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35809e+04 5.96321e+04 7.59209e+04 2.70202e+03 2.68104e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16537e+03 1.29828e+06 -1.51335e+05 -1.03893e+07 3.48192e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.71840e+03 -9.00304e+06 1.60273e+06 -7.40031e+06 -9.27553e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99823e+02 -3.83383e+02 -4.94890e+02 4.55979e-06 DD step 955999 load imb.: force 61.9% pme mesh/force 1.037 Step Time 956000 1912.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38799e+04 5.94276e+04 7.59995e+04 2.71360e+03 2.69275e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41649e+03 1.29675e+06 -1.51335e+05 -1.03884e+07 3.41423e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62749e+03 -9.00382e+06 1.60375e+06 -7.40006e+06 -9.27556e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00014e+02 -3.83383e+02 -5.09595e+02 4.60807e-06 DD step 956999 load imb.: force 62.4% pme mesh/force 1.041 Step Time 957000 1914.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39211e+04 6.00482e+04 7.55864e+04 2.82504e+03 2.69992e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41274e+03 1.29627e+06 -1.51335e+05 -1.03879e+07 3.46401e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.93915e+03 -9.00256e+06 1.60500e+06 -7.39755e+06 -9.27550e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00249e+02 -3.83383e+02 -5.06345e+02 4.62964e-06 DD step 957999 load imb.: force 61.0% pme mesh/force 1.046 Step Time 958000 1916.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37477e+04 5.97650e+04 7.57117e+04 2.66254e+03 2.69655e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45755e+03 1.30306e+06 -1.51335e+05 -1.03981e+07 3.45056e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74935e+03 -9.00685e+06 1.60415e+06 -7.40271e+06 -9.27547e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00088e+02 -3.83383e+02 -4.89960e+02 4.63777e-06 DD step 958999 load imb.: force 58.8% pme mesh/force 1.670 Step Time 959000 1918.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40432e+04 5.92306e+04 7.57494e+04 2.68621e+03 2.69396e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.19684e+03 1.29686e+06 -1.51335e+05 -1.03939e+07 3.42774e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68508e+03 -9.00956e+06 1.60240e+06 -7.40716e+06 -9.27550e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99762e+02 -3.83383e+02 -5.73385e+02 4.54863e-06 DD step 959999 load imb.: force 60.4% pme mesh/force 1.038 Step Time 960000 1920.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.42766e+04 5.97104e+04 7.61553e+04 2.74713e+03 2.70907e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.38956e+03 1.29739e+06 -1.51335e+05 -1.03905e+07 3.44462e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68783e+03 -9.00397e+06 1.60684e+06 -7.39714e+06 -9.27541e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00592e+02 -3.83383e+02 -5.35588e+02 4.56227e-06 DD step 960999 load imb.: force 61.7% pme mesh/force 1.034 Step Time 961000 1922.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35433e+04 5.97961e+04 7.63762e+04 2.73140e+03 2.72664e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.02956e+03 1.29908e+06 -1.51335e+05 -1.03901e+07 3.45017e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76776e+03 -9.00234e+06 1.60145e+06 -7.40089e+06 -9.27532e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99584e+02 -3.83383e+02 -4.51810e+02 4.50845e-06 DD step 961999 load imb.: force 61.4% pme mesh/force 1.481 Step Time 962000 1924.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38733e+04 5.91972e+04 7.60578e+04 2.65709e+03 2.68082e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.66385e+03 1.29834e+06 -1.51335e+05 -1.03912e+07 3.44173e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78754e+03 -9.00474e+06 1.60217e+06 -7.40257e+06 -9.27537e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99719e+02 -3.83383e+02 -4.83299e+02 4.59134e-06 DD step 962999 load imb.: force 60.9% pme mesh/force 1.339 Step Time 963000 1926.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34190e+04 5.97251e+04 7.60751e+04 2.69275e+03 2.71929e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.94063e+03 1.30114e+06 -1.51335e+05 -1.03957e+07 3.44162e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74772e+03 -9.00664e+06 1.60523e+06 -7.40141e+06 -9.27537e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00291e+02 -3.83383e+02 -5.07636e+02 4.66571e-06 DD step 963999 load imb.: force 62.0% pme mesh/force 1.491 Step Time 964000 1928.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41260e+04 5.95486e+04 7.60417e+04 2.75834e+03 2.68837e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.28499e+03 1.29731e+06 -1.51335e+05 -1.03867e+07 3.46052e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.90062e+03 -9.00055e+06 1.60273e+06 -7.39782e+06 -9.27529e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99823e+02 -3.83383e+02 -4.49686e+02 4.62037e-06 DD step 964999 load imb.: force 60.3% pme mesh/force 1.548 Step Time 965000 1930.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.31223e+04 5.94948e+04 7.59294e+04 2.70250e+03 2.72014e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.17243e+03 1.29658e+06 -1.51335e+05 -1.03890e+07 3.43956e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80221e+03 -9.00494e+06 1.60510e+06 -7.39984e+06 -9.27535e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00266e+02 -3.83383e+02 -3.91097e+02 4.59080e-06 Writing checkpoint, step 965160 at Tue Aug 1 15:18:52 2017 DD step 965999 load imb.: force 60.6% pme mesh/force 1.345 Step Time 966000 1932.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36236e+04 5.93125e+04 7.60332e+04 2.70630e+03 2.70820e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.16584e+03 1.29611e+06 -1.51335e+05 -1.03914e+07 3.46858e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87187e+03 -9.00710e+06 1.60379e+06 -7.40331e+06 -9.27528e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00022e+02 -3.83383e+02 -5.80608e+02 4.54550e-06 DD step 966999 load imb.: force 61.1% pme mesh/force 1.516 Step Time 967000 1934.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40057e+04 5.91814e+04 7.64583e+04 2.75282e+03 2.69094e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.69438e+03 1.29866e+06 -1.51335e+05 -1.03914e+07 3.45509e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.81141e+03 -9.00370e+06 1.60416e+06 -7.39954e+06 -9.27531e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00090e+02 -3.83383e+02 -4.74105e+02 4.63380e-06 DD step 967999 load imb.: force 62.3% pme mesh/force 1.034 Step Time 968000 1936.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40688e+04 5.90244e+04 7.59304e+04 2.59606e+03 2.68722e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.44074e+03 1.29510e+06 -1.51335e+05 -1.03882e+07 3.47881e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66583e+03 -9.00509e+06 1.60033e+06 -7.40476e+06 -9.27524e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99375e+02 -3.83383e+02 -6.83521e+02 4.55426e-06 DD step 968999 load imb.: force 61.3% pme mesh/force 1.925 Step Time 969000 1938.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35348e+04 5.97028e+04 7.59783e+04 2.69423e+03 2.68526e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.87364e+03 1.29553e+06 -1.51335e+05 -1.03868e+07 3.45102e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.53381e+03 -9.00389e+06 1.60703e+06 -7.39687e+06 -9.27529e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00627e+02 -3.83383e+02 -4.25713e+02 4.60697e-06 DD step 969999 load imb.: force 63.0% pme mesh/force 1.031 Step Time 970000 1940.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35977e+04 5.89222e+04 7.60163e+04 2.70030e+03 2.71699e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.69288e+03 1.29718e+06 -1.51335e+05 -1.03954e+07 3.45194e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.54649e+03 -9.01041e+06 1.60456e+06 -7.40586e+06 -9.27525e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00165e+02 -3.83383e+02 -4.62271e+02 4.61864e-06 DD step 970999 load imb.: force 60.3% pme mesh/force 1.101 Step Time 971000 1942.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38879e+04 5.91470e+04 7.55275e+04 2.70446e+03 2.68605e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.39052e+03 1.29250e+06 -1.51335e+05 -1.03854e+07 3.44601e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59457e+03 -9.00562e+06 1.60646e+06 -7.39916e+06 -9.27529e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00522e+02 -3.83383e+02 -6.52276e+02 4.64423e-06 DD step 971999 load imb.: force 59.3% pme mesh/force 1.115 Step Time 972000 1944.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34396e+04 5.95106e+04 7.61203e+04 2.71219e+03 2.70348e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.58269e+03 1.29838e+06 -1.51335e+05 -1.03903e+07 3.47021e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70749e+03 -9.00346e+06 1.60192e+06 -7.40153e+06 -9.27520e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99673e+02 -3.83383e+02 -3.71494e+02 4.63360e-06 DD step 972999 load imb.: force 60.5% pme mesh/force 1.147 Step Time 973000 1946.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36582e+04 5.93304e+04 7.60367e+04 2.64829e+03 2.69545e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.34909e+03 1.29922e+06 -1.51335e+05 -1.03946e+07 3.45018e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.74504e+03 -9.00749e+06 1.60624e+06 -7.40125e+06 -9.27521e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00481e+02 -3.83383e+02 -4.55266e+02 4.65332e-06 DD step 973999 load imb.: force 60.7% pme mesh/force 1.056 Step Time 974000 1948.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39489e+04 6.01855e+04 7.62385e+04 2.86803e+03 2.71228e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.82998e+03 1.30227e+06 -1.51335e+05 -1.03956e+07 3.42385e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.64008e+03 -9.00464e+06 1.60646e+06 -7.39817e+06 -9.27508e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00522e+02 -3.83383e+02 -3.86943e+02 4.59745e-06 DD step 974999 load imb.: force 61.5% pme mesh/force 1.586 Step Time 975000 1950.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40794e+04 5.98215e+04 7.59468e+04 2.76637e+03 2.70106e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.37505e+03 1.29715e+06 -1.51335e+05 -1.03881e+07 3.45051e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.58701e+03 -9.00216e+06 1.60567e+06 -7.39649e+06 -9.27497e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00373e+02 -3.83383e+02 -5.84614e+02 4.72211e-06 DD step 975999 load imb.: force 61.7% pme mesh/force 2.879 Step Time 976000 1952.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.33516e+04 5.92591e+04 7.61252e+04 2.59755e+03 2.72119e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.20073e+03 1.29874e+06 -1.51335e+05 -1.03956e+07 3.43982e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.69798e+03 -9.00937e+06 1.60628e+06 -7.40309e+06 -9.27505e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00488e+02 -3.83383e+02 -5.05602e+02 4.57595e-06 DD step 976999 load imb.: force 60.2% pme mesh/force 1.919 Step Time 977000 1954.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38663e+04 5.92358e+04 7.60040e+04 2.77564e+03 2.71677e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.08968e+03 1.29462e+06 -1.51335e+05 -1.03912e+07 3.45045e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.72254e+03 -9.00851e+06 1.59868e+06 -7.40983e+06 -9.27499e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99066e+02 -3.83383e+02 -6.31074e+02 4.54506e-06 DD step 977999 load imb.: force 60.0% pme mesh/force 1.584 Step Time 978000 1956.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.34505e+04 5.93327e+04 7.61808e+04 2.76341e+03 2.68703e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11230e+03 1.29991e+06 -1.51335e+05 -1.03983e+07 3.40988e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77771e+03 -9.01118e+06 1.60159e+06 -7.40958e+06 -9.27495e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99611e+02 -3.83383e+02 -3.23227e+02 4.62800e-06 DD step 978999 load imb.: force 60.3% pme mesh/force 2.008 Step Time 979000 1958.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37297e+04 5.87630e+04 7.63834e+04 2.80059e+03 2.70258e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.22084e+03 1.29810e+06 -1.51335e+05 -1.03927e+07 3.44649e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.62385e+03 -9.00688e+06 1.60347e+06 -7.40340e+06 -9.27495e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99963e+02 -3.83383e+02 -5.21432e+02 4.66444e-06 DD step 979999 load imb.: force 60.9% pme mesh/force 2.459 Step Time 980000 1960.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36575e+04 5.99194e+04 7.58084e+04 2.58540e+03 2.71294e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.58627e+03 1.30277e+06 -1.51335e+05 -1.04003e+07 3.44768e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65221e+03 -9.00901e+06 1.60305e+06 -7.40595e+06 -9.27482e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99884e+02 -3.83383e+02 -2.65502e+02 4.54629e-06 DD step 980999 load imb.: force 61.1% pme mesh/force 1.039 Step Time 981000 1962.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38008e+04 5.93182e+04 7.58815e+04 2.61346e+03 2.69484e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47418e+03 1.29713e+06 -1.51335e+05 -1.03942e+07 3.43475e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77659e+03 -9.00923e+06 1.60384e+06 -7.40539e+06 -9.27482e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00031e+02 -3.83383e+02 -5.15489e+02 4.60386e-06 DD step 981999 load imb.: force 61.2% pme mesh/force 1.082 Step Time 982000 1964.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36012e+04 5.88598e+04 7.58139e+04 2.64656e+03 2.69955e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.35903e+03 1.30109e+06 -1.51335e+05 -1.03978e+07 3.44479e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59067e+03 -9.00978e+06 1.60376e+06 -7.40602e+06 -9.27486e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00016e+02 -3.83383e+02 -5.07161e+02 4.51607e-06 DD step 982999 load imb.: force 60.9% pme mesh/force 1.142 Step Time 983000 1966.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39542e+04 5.99776e+04 7.61552e+04 2.77228e+03 2.68487e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.23022e+03 1.29435e+06 -1.51335e+05 -1.03849e+07 3.45502e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.65790e+03 -9.00169e+06 1.60310e+06 -7.39859e+06 -9.27474e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99893e+02 -3.83383e+02 -5.01964e+02 4.60778e-06 DD step 983999 load imb.: force 62.1% pme mesh/force 1.936 Step Time 984000 1968.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41041e+04 5.94841e+04 7.62465e+04 2.75977e+03 2.68421e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.47710e+03 1.29989e+06 -1.51335e+05 -1.03938e+07 3.46644e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80358e+03 -9.00489e+06 1.60491e+06 -7.39997e+06 -9.27479e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00232e+02 -3.83383e+02 -4.11000e+02 4.46749e-06 DD step 984999 load imb.: force 61.2% pme mesh/force 1.494 Step Time 985000 1970.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.41837e+04 5.92663e+04 7.61961e+04 2.76072e+03 2.71384e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.32651e+03 1.29861e+06 -1.51335e+05 -1.03889e+07 3.43868e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66545e+03 -9.00269e+06 1.60730e+06 -7.39539e+06 -9.27482e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00678e+02 -3.83383e+02 -5.51684e+02 4.56963e-06 DD step 985999 load imb.: force 61.2% pme mesh/force 1.933 Step Time 986000 1972.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35763e+04 5.88467e+04 7.59597e+04 2.64694e+03 2.71252e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.45285e+03 1.29926e+06 -1.51335e+05 -1.03892e+07 3.45158e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.70636e+03 -9.00246e+06 1.60485e+06 -7.39761e+06 -9.27470e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00221e+02 -3.83383e+02 -3.93208e+02 4.57289e-06 DD step 986999 load imb.: force 62.1% pme mesh/force 1.474 Step Time 987000 1974.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36622e+04 5.99965e+04 7.60146e+04 2.74449e+03 2.70060e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.76231e+03 1.29777e+06 -1.51335e+05 -1.03881e+07 3.45276e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68187e+03 -9.00232e+06 1.60281e+06 -7.39951e+06 -9.27465e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99838e+02 -3.83383e+02 -3.63931e+02 4.54190e-06 DD step 987999 load imb.: force 62.2% pme mesh/force 1.072 Step Time 988000 1976.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.31620e+04 5.98265e+04 7.60082e+04 2.69510e+03 2.71364e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.63192e+03 1.29807e+06 -1.51335e+05 -1.03898e+07 3.42615e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.67220e+03 -9.00369e+06 1.60317e+06 -7.40052e+06 -9.27473e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99906e+02 -3.83383e+02 -3.95547e+02 4.56910e-06 DD step 988999 load imb.: force 63.6% pme mesh/force 1.057 Step Time 989000 1978.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39409e+04 5.96282e+04 7.62347e+04 2.72821e+03 2.68584e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.34749e+03 1.29926e+06 -1.51335e+05 -1.03952e+07 3.42918e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.66401e+03 -9.00763e+06 1.60567e+06 -7.40196e+06 -9.27469e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00374e+02 -3.83383e+02 -5.20921e+02 4.61105e-06 DD step 989999 load imb.: force 61.6% pme mesh/force 1.946 Step Time 990000 1980.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39171e+04 5.93511e+04 7.62199e+04 2.66196e+03 2.70540e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.06801e+03 1.30405e+06 -1.51335e+05 -1.03977e+07 3.44768e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.76594e+03 -9.00546e+06 1.60559e+06 -7.39988e+06 -9.27460e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00358e+02 -3.83383e+02 -4.27645e+02 4.65272e-06 DD step 990999 load imb.: force 62.2% pme mesh/force 1.061 Step Time 991000 1982.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39208e+04 5.91512e+04 7.61636e+04 2.90830e+03 2.68176e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.79691e+03 1.30331e+06 -1.51335e+05 -1.03921e+07 3.45116e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80274e+03 -9.00107e+06 1.60411e+06 -7.39696e+06 -9.27466e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00082e+02 -3.83383e+02 -5.90291e+02 4.60649e-06 DD step 991999 load imb.: force 63.7% pme mesh/force 1.147 Step Time 992000 1984.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35580e+04 5.92241e+04 7.58687e+04 2.78452e+03 2.72707e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.61693e+03 1.29501e+06 -1.51335e+05 -1.03881e+07 3.47018e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.59504e+03 -9.00478e+06 1.60265e+06 -7.40213e+06 -9.27456e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99808e+02 -3.83383e+02 -4.37929e+02 4.55050e-06 DD step 992999 load imb.: force 62.5% pme mesh/force 1.127 Step Time 993000 1986.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.35219e+04 6.00090e+04 7.57290e+04 2.63342e+03 2.70926e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.43085e+03 1.30427e+06 -1.51335e+05 -1.03957e+07 3.43651e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87846e+03 -9.00313e+06 1.60603e+06 -7.39710e+06 -9.27457e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00440e+02 -3.83383e+02 -3.98812e+02 4.58381e-06 DD step 993999 load imb.: force 60.7% pme mesh/force 2.028 Step Time 994000 1988.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39368e+04 5.89292e+04 7.59642e+04 2.78517e+03 2.68727e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.41004e+03 1.29647e+06 -1.51335e+05 -1.03945e+07 3.44185e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.77765e+03 -9.01026e+06 1.60398e+06 -7.40628e+06 -9.27458e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00057e+02 -3.83383e+02 -6.02129e+02 4.59052e-06 DD step 994999 load imb.: force 63.1% pme mesh/force 1.538 Step Time 995000 1990.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40487e+04 6.04952e+04 7.60093e+04 2.69531e+03 2.70123e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.92836e+03 1.29608e+06 -1.51335e+05 -1.03916e+07 3.42171e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80531e+03 -9.00667e+06 1.60361e+06 -7.40306e+06 -9.27438e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99989e+02 -3.83383e+02 -5.46600e+02 4.64181e-06 DD step 995999 load imb.: force 62.5% pme mesh/force 1.567 Step Time 996000 1992.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39018e+04 5.96442e+04 7.56273e+04 2.75659e+03 2.69653e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.79085e+03 1.29658e+06 -1.51335e+05 -1.03934e+07 3.45896e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.75670e+03 -9.00912e+06 1.60409e+06 -7.40503e+06 -9.27451e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00077e+02 -3.83383e+02 -4.67923e+02 4.57447e-06 DD step 996999 load imb.: force 60.4% pme mesh/force 1.040 Step Time 997000 1994.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.40304e+04 5.92472e+04 7.58685e+04 2.61696e+03 2.70241e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.56946e+03 1.30637e+06 -1.51335e+05 -1.04054e+07 3.44540e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.78280e+03 -9.01077e+06 1.60128e+06 -7.40949e+06 -9.27442e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99552e+02 -3.83383e+02 -5.29802e+02 4.62178e-06 DD step 997999 load imb.: force 63.3% pme mesh/force 1.104 Step Time 998000 1996.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.39206e+04 6.01270e+04 7.58025e+04 2.82159e+03 2.69289e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.07230e+03 1.29281e+06 -1.51335e+05 -1.03829e+07 3.42478e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.80255e+03 -9.00166e+06 1.60324e+06 -7.39841e+06 -9.27447e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99919e+02 -3.83383e+02 -4.58059e+02 4.61621e-06 DD step 998999 load imb.: force 60.9% pme mesh/force 1.556 Step Time 999000 1998.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.36740e+04 5.94120e+04 7.60906e+04 2.75195e+03 2.67623e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.11532e+03 1.29526e+06 -1.51335e+05 -1.03874e+07 3.42091e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.87823e+03 -9.00456e+06 1.60535e+06 -7.39920e+06 -9.27444e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.00314e+02 -3.83383e+02 -3.50733e+02 4.56496e-06 DD step 999999 load imb.: force 60.8% pme mesh/force 1.118 Step Time 1000000 2000.00000 Writing checkpoint, step 1000000 at Tue Aug 1 15:31:40 2017 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.37561e+04 5.93785e+04 7.58144e+04 2.66587e+03 2.69854e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 8.99515e+03 1.30054e+06 -1.51335e+05 -1.03930e+07 3.45443e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.52858e+03 -9.00515e+06 1.59825e+06 -7.40690e+06 -9.27435e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.98986e+02 -3.83383e+02 -4.67506e+02 4.58791e-06 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 1000001 steps using 10001 frames Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.38480e+04 5.94406e+04 7.60199e+04 2.71850e+03 2.69961e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 9.26988e+03 1.29846e+06 -1.51335e+05 -1.03927e+07 3.45326e+04 Position Rest. Potential Kinetic En. Total Energy Conserved En. 6.68930e+03 -9.00601e+06 1.60355e+06 -7.40246e+06 -9.28748e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 2.99977e+02 -3.83383e+02 -4.83774e+02 0.00000e+00 Total Virial (kJ/mol) 6.29936e+05 6.36928e+02 9.28338e+02 6.34200e+02 6.30471e+05 -3.75602e+01 9.30188e+02 -3.15203e+01 6.30283e+05 Pressure (bar) -4.81760e+02 -3.17635e+00 -4.58281e+00 -3.16256e+00 -4.84885e+02 8.85243e-02 -4.59216e+00 5.79959e-02 -4.84678e+02 T-Protein T-non-Protein 3.00037e+02 2.99975e+02 P P - P M E L O A D B A L A N C I N G PP/PME load balancing changed the cut-off and PME settings: particle-particle PME rcoulomb rlist grid spacing 1/beta initial 0.800 nm 0.906 nm 120 120 120 0.156 nm 0.256 nm final 1.171 nm 1.277 nm 80 80 80 0.234 nm 0.375 nm cost-ratio 2.80 0.30 (note that these numbers concern only part of the total PP and PME load) NOTE: PME load balancing increased the non-bonded workload by more than 50%. For better performance, use (more) PME ranks (mdrun -npme), or if you are beyond the scaling limit, use fewer total ranks (or nodes). M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 8604346.004458 77439114.040 0.2 NxN Ewald Elec. + LJ [F] 278023324.573584 18349539421.857 53.0 NxN Ewald Elec. + LJ [V&F] 2808512.044064 300510788.715 0.9 NxN Ewald Elec. [F] 246282216.879504 15023215229.650 43.4 NxN Ewald Elec. [V&F] 2487872.193440 208981264.249 0.6 1,4 nonbonded interactions 70248.070248 6322326.322 0.0 Calc Weights 1904200.904199 68551232.551 0.2 Spread Q Bspline 40622952.622912 81245905.246 0.2 Gather F Bspline 40622952.622912 243737715.737 0.7 3D-FFT 19431619.273282 155452954.186 0.4 Solve PME 128031.436800 8194011.955 0.0 Reset In Box 15868.959733 47606.879 0.0 CG-CoM 15869.594466 47608.783 0.0 Bonds 15948.015948 940932.941 0.0 Angles 51182.051182 8598584.599 0.0 Propers 79888.079888 18294370.294 0.1 Impropers 4972.004972 1034177.034 0.0 Pos. Restr. 14960.014960 748000.748 0.0 Virial 6404.220358 115275.966 0.0 Stop-CM 6348.599466 63485.995 0.0 Calc-Ekin 63474.569466 1713813.376 0.0 Lincs 13217.689054 793061.343 0.0 Lincs-Mat 68212.818216 272851.273 0.0 Constraint-V 673717.255844 5389738.047 0.0 Constraint-Vir 6605.632446 158535.179 0.0 Settle 215760.849369 69690754.346 0.2 ----------------------------------------------------------------------------- Total 34631098761.312 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 836208.5 av. #atoms communicated per step for LINCS: 2 x 43181.6 Average load imbalance: 61.5 % Part of the total run time spent waiting due to load imbalance: 20.1 % Average PME mesh/force load: 1.386 Part of the total run time spent waiting due to PP/PME imbalance: 13.3 % NOTE: 20.1 % of the available CPU time was lost due to load imbalance in the domain decomposition. You might want to use dynamic load balancing (option -dlb.) NOTE: 13.3 % performance was lost because the PME ranks had more work to do than the PP ranks. You might want to increase the number of PME ranks or increase the cut-off and the grid spacing. R E A L C Y C L E A N D T I M E A C C O U N T I N G On 125 MPI ranks doing PP, each using 6 OpenMP threads, and on 100 MPI ranks doing PME, each using 6 OpenMP threads Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 125 6 25001 779.981 818979.307 2.1 DD comm. load 125 6 4998 2.432 2553.928 0.0 Send X to PME 125 6 1000001 39.274 41238.091 0.1 Neighbor search 125 6 25001 428.557 449984.243 1.2 Comm. coord. 125 6 975000 1752.970 1840616.087 4.7 Force 125 6 1000001 6277.959 6591850.169 17.0 Wait + Comm. F 125 6 1000001 2303.485 2418656.926 6.2 PME mesh * 100 6 1000001 15264.279 12821980.182 33.0 PME wait for PP * 5311.494 4461650.414 11.5 Wait + Recv. PME F 125 6 1000001 4979.314 5228273.573 13.4 NB X/F buffer ops. 125 6 2950001 377.752 396639.169 1.0 Write traj. 125 6 1023 9.424 9895.537 0.0 Update 125 6 1000001 134.675 141408.648 0.4 Constraints 125 6 1000001 2739.509 2876481.443 7.4 Comm. energies 125 6 50001 672.850 706491.561 1.8 Rest 77.606 81486.288 0.2 ----------------------------------------------------------------------------- Total 20575.789 38888198.946 100.0 ----------------------------------------------------------------------------- (*) Note that with separate PME ranks, the walltime column actually sums to twice the total reported, but the cycle count total and % are correct. ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME redist. X/F 100 6 2000002 5375.781 4515650.879 11.6 PME spread/gather 100 6 2000002 2554.465 2145748.650 5.5 PME 3D-FFT 100 6 2000002 406.913 341806.638 0.9 PME 3D-FFT Comm. 100 6 4000004 6862.744 5764699.050 14.8 PME solve Elec 100 6 1000001 20.531 17245.808 0.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 27777315.033 20575.789 135000.0 5h42:55 (ns/day) (hour/ns) Performance: 8.398 2.858 Finished mdrun on rank 0 Tue Aug 1 15:31:47 2017