Log file opened on Mon Oct 19 10:36:58 2015 Host: etna.ii.uib.no pid: 29757 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6.6 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Wed Aug 13 11:30:34 CEST 2014 Built by: venken@etna.ii.uib.no [CMAKE] Build OS/arch: Linux 2.6.32-431.11.2.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU cc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -O3 -DNDEBUG :-) G R O M A C S (-: Glycine aRginine prOline Methionine Alanine Cystine Serine :-) VERSION 4.6.6 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program 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. :-) mdrun (-: ++++ 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 nsteps = 50000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 10 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 500 nstxout = 5000 nstvout = 5000 nstfout = 5000 nstcalcenergy = 100 nstenergy = 500 nstxtcout = 5000 init-t = 0 delta-t = 0.02 xtcprec = 1000 fourierspacing = 0.12 nkx = 56 nky = 56 nkz = 96 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = Berendsen bPrintNHChains = FALSE nsttcouple = 10 epc = Berendsen epctype = Semiisotropic nstpcouple = 10 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 3.00000e-04, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 3.00000e-04, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 3.00000e-04} refcoord-scaling = All 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 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Shift vdw-modifier = None rvdw-switch = 0.9 rvdw = 1.2 epsilon-r = 2.5 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 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 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 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} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 183.979 5927.32 19909.7 ref-t: 300 300 300 tau-t: 1 1 1 anneal: No No No ann-npoints: 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 0 energygrp-flags[ 1]: 0 0 0 energygrp-flags[ 2]: 0 0 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 8 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.627 nm, Bond, atoms 1703 1709 multi-body bonded interactions: 1.022 nm, G96Angle, atoms 311 318 Minimum cell size due to bonded interactions: 1.124 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 1.570 nm Estimated maximum distance required for P-LINCS: 1.570 nm This distance will limit the DD cell size, you can override this with -rcon Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 8 cells with a minimum initial size of 1.963 nm The maximum allowed number of cells is: X 3 Y 3 Z 5 Domain decomposition grid 2 x 1 x 4, separate PME nodes 0 PME domain decomposition: 8 x 1 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 8 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ 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 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time Pinning threads with an auto-selected logical core stride of 1 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 5740 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 17 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 1912 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 6 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Z 1 The initial domain decomposition cell size is: X 3.30 nm Z 2.75 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 2.750 nm atoms separated by up to 5 constraints (-rcon) 2.750 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Z 1 The minimum size for domain decomposition cells is 1.570 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.48 Z 0.57 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 1.570 nm atoms separated by up to 5 constraints (-rcon) 1.570 nm Making 2D domain decomposition grid 2 x 1 x 4, home cell index 0 0 0 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 ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 10588 Atoms There are: 6 VSites Charge group distribution at step 0: 587 641 630 587 586 670 627 588 Grid: 5 x 7 x 5 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.90e-04 Initial temperature: 298.701 K Started mdrun on node 0 Thu Jan 1 01:00:00 1970 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 6.20343e+03 3.17532e+03 2.51652e+01 8.17579e+00 -1.13697e+05 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -4.86045e+03 3.20765e+03 -1.05937e+05 3.25043e+04 -7.34329e+04 Temperature Pressure (bar) Constr. rmsd 3.00476e+02 1.84266e+03 1.62075e-04 Step 1 Warning: pressure scaling more than 1%, mu: 1.03638 1.03638 1.03774 DD step 9 load imb.: force 31.5% Step 11 Warning: pressure scaling more than 1%, mu: 1.01058 1.01058 1.01251 DD step 499 load imb.: force 32.2% Step Time Lambda 500 10.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.92127e+03 1.26131e+04 4.71973e+01 6.47241e+00 -9.22549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47678e+04 -1.83757e+04 -1.28810e+05 3.32731e+04 -9.55373e+04 Temperature Pressure (bar) Constr. rmsd 3.07584e+02 -8.13704e+00 1.79161e-04 DD step 999 load imb.: force 33.6% At step 1000 the performance loss due to force load imbalance is 5.7 % NOTE: Turning on dynamic load balancing Step Time Lambda 1000 20.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.00225e+03 1.24273e+04 4.17005e+01 4.21837e+00 -9.24599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52163e+04 -1.85485e+04 -1.29749e+05 3.26836e+04 -9.70656e+04 Temperature Pressure (bar) Constr. rmsd 3.02133e+02 1.05762e+02 1.83501e-04 DD step 1499 vol min/aver 0.762 load imb.: force 2.4% Step Time Lambda 1500 30.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.99875e+03 1.25188e+04 2.51651e+01 2.53319e+00 -9.31082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52474e+04 -1.87976e+04 -1.30608e+05 3.25320e+04 -9.80760e+04 Temperature Pressure (bar) Constr. rmsd 3.00733e+02 2.79165e+01 1.66167e-04 DD step 1999 vol min/aver 0.759 load imb.: force 0.9% Step Time Lambda 2000 40.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.95048e+03 1.27377e+04 2.70934e+01 5.32032e+00 -9.26142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56345e+04 -1.89282e+04 -1.30456e+05 3.24670e+04 -9.79893e+04 Temperature Pressure (bar) Constr. rmsd 3.00131e+02 7.06549e+01 1.77400e-04 DD step 2499 vol min/aver 0.761 load imb.: force 1.2% Step Time Lambda 2500 50.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.95947e+03 1.25709e+04 2.55551e+01 4.54462e+00 -9.22425e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.60388e+04 -1.88701e+04 -1.30591e+05 3.25590e+04 -9.80320e+04 Temperature Pressure (bar) Constr. rmsd 3.00982e+02 1.36642e+01 1.84784e-04 DD step 2999 vol min/aver 0.768 load imb.: force 1.4% Step Time Lambda 3000 60.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.08063e+03 1.22411e+04 3.58746e+01 1.29302e+01 -9.27917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52178e+04 -1.86600e+04 -1.30299e+05 3.25082e+04 -9.77908e+04 Temperature Pressure (bar) Constr. rmsd 3.00512e+02 -6.77774e-01 1.74894e-04 DD step 3499 vol min/aver 0.772 load imb.: force 1.5% Step Time Lambda 3500 70.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.86974e+03 1.23327e+04 2.10006e+01 6.70460e+00 -9.26946e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50738e+04 -1.88683e+04 -1.30407e+05 3.23663e+04 -9.80402e+04 Temperature Pressure (bar) Constr. rmsd 2.99201e+02 -2.08669e+01 1.74040e-04 DD step 3999 vol min/aver 0.767 load imb.: force 0.9% Step Time Lambda 4000 80.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.87013e+03 1.23475e+04 5.14905e+01 1.20670e+00 -9.27589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49326e+04 -1.88098e+04 -1.30231e+05 3.22156e+04 -9.80154e+04 Temperature Pressure (bar) Constr. rmsd 2.97807e+02 -6.31431e+01 1.78803e-04 DD step 4499 vol min/aver 0.776 load imb.: force 1.4% Step Time Lambda 4500 90.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.89483e+03 1.22518e+04 3.64241e+01 7.78169e+00 -9.31460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49188e+04 -1.88728e+04 -1.30747e+05 3.24521e+04 -9.82947e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 1.37198e+01 1.78527e-04 DD step 4999 vol min/aver 0.779 load imb.: force 0.8% Step Time Lambda 5000 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.99534e+03 1.23501e+04 3.08548e+01 8.19000e+00 -9.27547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56758e+04 -1.88396e+04 -1.30886e+05 3.27636e+04 -9.81220e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 1.09780e+01 1.86756e-04 DD step 5499 vol min/aver 0.764 load imb.: force 1.2% Step Time Lambda 5500 110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.77313e+03 1.26028e+04 4.38682e+01 6.63698e+00 -9.28181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51354e+04 -1.89624e+04 -1.30490e+05 3.26216e+04 -9.78680e+04 Temperature Pressure (bar) Constr. rmsd 3.01560e+02 -5.05713e+01 1.77099e-04 DD step 5999 vol min/aver 0.768 load imb.: force 0.8% Step Time Lambda 6000 120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.97611e+03 1.24862e+04 2.91825e+01 7.79556e+00 -9.28305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55152e+04 -1.88950e+04 -1.30741e+05 3.27688e+04 -9.79725e+04 Temperature Pressure (bar) Constr. rmsd 3.02921e+02 6.50912e+01 1.80271e-04 DD step 6499 vol min/aver 0.756 load imb.: force 1.6% Step Time Lambda 6500 130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68962e+03 1.24669e+04 2.51571e+01 5.98521e+00 -9.23710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51373e+04 -1.88441e+04 -1.30165e+05 3.22659e+04 -9.78989e+04 Temperature Pressure (bar) Constr. rmsd 2.98272e+02 -7.78078e+01 1.68100e-04 DD step 6999 vol min/aver 0.772 load imb.: force 1.6% Step Time Lambda 7000 140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.84440e+03 1.25975e+04 3.46808e+01 2.01243e+00 -9.31577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50438e+04 -1.88602e+04 -1.30583e+05 3.25232e+04 -9.80599e+04 Temperature Pressure (bar) Constr. rmsd 3.00651e+02 -4.35336e+01 1.82455e-04 DD step 7499 vol min/aver 0.773 load imb.: force 1.1% Step Time Lambda 7500 150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.86799e+03 1.24546e+04 4.40473e+01 3.60352e+00 -9.28899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52268e+04 -1.87602e+04 -1.30507e+05 3.25536e+04 -9.79531e+04 Temperature Pressure (bar) Constr. rmsd 3.00932e+02 1.05169e+00 1.84128e-04 DD step 7999 vol min/aver 0.769 load imb.: force 1.6% Step Time Lambda 8000 160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.93771e+03 1.22305e+04 3.45554e+01 1.13602e+01 -9.26154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51441e+04 -1.87321e+04 -1.30277e+05 3.23401e+04 -9.79374e+04 Temperature Pressure (bar) Constr. rmsd 2.98958e+02 6.54728e+01 1.79146e-04 DD step 8499 vol min/aver 0.772 load imb.: force 2.0% Step Time Lambda 8500 170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.98090e+03 1.24651e+04 4.08742e+01 5.13076e+00 -9.31869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51470e+04 -1.88062e+04 -1.30648e+05 3.25324e+04 -9.81157e+04 Temperature Pressure (bar) Constr. rmsd 3.00736e+02 -1.66967e+01 1.75093e-04 DD step 8999 vol min/aver 0.768 load imb.: force 2.8% Step Time Lambda 9000 180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.73086e+03 1.23401e+04 4.26744e+01 7.96482e+00 -9.22522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50391e+04 -1.87442e+04 -1.29914e+05 3.20143e+04 -9.78996e+04 Temperature Pressure (bar) Constr. rmsd 2.95946e+02 -1.73796e+01 1.75013e-04 DD step 9499 vol min/aver 0.768 load imb.: force 1.4% Step Time Lambda 9500 190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.90779e+03 1.24240e+04 2.69529e+01 4.56708e+00 -9.26496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51053e+04 -1.87539e+04 -1.30145e+05 3.21226e+04 -9.80229e+04 Temperature Pressure (bar) Constr. rmsd 2.96947e+02 2.76558e+01 1.72394e-04 DD step 9999 vol min/aver 0.769 load imb.: force 2.2% Step Time Lambda 10000 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.67274e+03 1.27190e+04 3.43018e+01 9.30643e+00 -9.25490e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53607e+04 -1.88948e+04 -1.30369e+05 3.23118e+04 -9.80574e+04 Temperature Pressure (bar) Constr. rmsd 2.98696e+02 -2.20710e+01 1.77329e-04 DD step 10499 vol min/aver 0.767 load imb.: force 1.3% Step Time Lambda 10500 210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.00380e+03 1.25510e+04 2.56176e+01 3.30941e+00 -9.26381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52922e+04 -1.89798e+04 -1.30326e+05 3.24477e+04 -9.78787e+04 Temperature Pressure (bar) Constr. rmsd 2.99953e+02 -1.99241e+01 1.80543e-04 DD step 10999 vol min/aver 0.766 load imb.: force 1.2% Step Time Lambda 11000 220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.80145e+03 1.23797e+04 3.06046e+01 1.79161e+00 -9.32774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52052e+04 -1.87410e+04 -1.31010e+05 3.25079e+04 -9.85022e+04 Temperature Pressure (bar) Constr. rmsd 3.00509e+02 4.72462e+01 1.75920e-04 DD step 11499 vol min/aver 0.753 load imb.: force 2.3% Step Time Lambda 11500 230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.96001e+03 1.25867e+04 4.20661e+01 8.45242e+00 -9.27473e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57211e+04 -1.89231e+04 -1.30794e+05 3.26150e+04 -9.81793e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 3.32380e+01 1.89034e-04 DD step 11999 vol min/aver 0.781 load imb.: force 1.6% Step Time Lambda 12000 240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.07268e+03 1.24915e+04 4.05495e+01 4.42691e+00 -9.30761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54000e+04 -1.89725e+04 -1.30839e+05 3.24610e+04 -9.83785e+04 Temperature Pressure (bar) Constr. rmsd 3.00076e+02 -2.90140e+01 1.99314e-04 DD step 12499 vol min/aver 0.768 load imb.: force 1.3% Step Time Lambda 12500 250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.89799e+03 1.27184e+04 3.82396e+01 5.40004e+00 -9.32607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53311e+04 -1.90006e+04 -1.30932e+05 3.25386e+04 -9.83938e+04 Temperature Pressure (bar) Constr. rmsd 3.00793e+02 -1.89777e+01 1.72677e-04 DD step 12999 vol min/aver 0.762 load imb.: force 1.2% Step Time Lambda 13000 260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.83144e+03 1.24768e+04 2.58739e+01 4.99802e+00 -9.28307e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54659e+04 -1.88658e+04 -1.30823e+05 3.28975e+04 -9.79258e+04 Temperature Pressure (bar) Constr. rmsd 3.04111e+02 7.88480e+01 1.78897e-04 DD step 13499 vol min/aver 0.769 load imb.: force 0.8% Step Time Lambda 13500 270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.84280e+03 1.24708e+04 4.07155e+01 6.76858e+00 -9.27064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53352e+04 -1.86915e+04 -1.30372e+05 3.22225e+04 -9.81495e+04 Temperature Pressure (bar) Constr. rmsd 2.97871e+02 -2.50086e+00 1.79452e-04 DD step 13999 vol min/aver 0.775 load imb.: force 1.7% Step Time Lambda 14000 280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.16818e+03 1.24308e+04 2.42824e+01 4.13115e+00 -9.31551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50249e+04 -1.89073e+04 -1.30460e+05 3.21088e+04 -9.83512e+04 Temperature Pressure (bar) Constr. rmsd 2.96820e+02 1.21841e+01 1.69415e-04 DD step 14499 vol min/aver 0.756 load imb.: force 1.4% Step Time Lambda 14500 290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.95347e+03 1.25307e+04 2.76241e+01 7.31962e+00 -9.23181e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54025e+04 -1.89155e+04 -1.30117e+05 3.21797e+04 -9.79373e+04 Temperature Pressure (bar) Constr. rmsd 2.97476e+02 2.58674e+01 1.81178e-04 DD step 14999 vol min/aver 0.779 load imb.: force 2.0% Step Time Lambda 15000 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.86772e+03 1.24364e+04 2.51161e+01 4.28640e+00 -9.22087e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52958e+04 -1.88967e+04 -1.30068e+05 3.23336e+04 -9.77341e+04 Temperature Pressure (bar) Constr. rmsd 2.98898e+02 2.44985e+01 1.86374e-04 DD step 15499 vol min/aver 0.773 load imb.: force 1.3% Step Time Lambda 15500 310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.88795e+03 1.24758e+04 3.57587e+01 7.41029e+00 -9.33302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45178e+04 -1.87706e+04 -1.30212e+05 3.23057e+04 -9.79060e+04 Temperature Pressure (bar) Constr. rmsd 2.98641e+02 -7.81046e+01 1.77121e-04 DD step 15999 vol min/aver 0.786 load imb.: force 1.1% Step Time Lambda 16000 320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.15024e+03 1.23050e+04 2.45072e+01 4.80992e+00 -9.25339e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.57155e+04 -1.89577e+04 -1.30723e+05 3.25294e+04 -9.81932e+04 Temperature Pressure (bar) Constr. rmsd 3.00708e+02 -1.09158e+01 1.73755e-04 DD step 16499 vol min/aver 0.766 load imb.: force 1.9% Step Time Lambda 16500 330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.85081e+03 1.24131e+04 2.91052e+01 2.96545e+00 -9.33065e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49741e+04 -1.88655e+04 -1.30850e+05 3.26427e+04 -9.82075e+04 Temperature Pressure (bar) Constr. rmsd 3.01755e+02 -5.95368e+01 1.75491e-04 DD step 16999 vol min/aver 0.768 load imb.: force 2.3% Step Time Lambda 17000 340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.99005e+03 1.24389e+04 4.92699e+01 9.34720e+00 -9.27465e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52642e+04 -1.88844e+04 -1.30408e+05 3.25157e+04 -9.78920e+04 Temperature Pressure (bar) Constr. rmsd 3.00581e+02 -3.88278e+01 1.77522e-04 DD step 17499 vol min/aver 0.768 load imb.: force 1.1% Step Time Lambda 17500 350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.84519e+03 1.22167e+04 6.08915e+01 1.92817e+00 -9.30535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45798e+04 -1.88698e+04 -1.30378e+05 3.23642e+04 -9.80142e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 -9.74279e+01 1.90809e-04 DD step 17999 vol min/aver 0.756 load imb.: force 0.9% Step Time Lambda 18000 360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.81148e+03 1.23046e+04 3.54253e+01 2.68116e+00 -9.28037e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52373e+04 -1.88757e+04 -1.30763e+05 3.25388e+04 -9.82237e+04 Temperature Pressure (bar) Constr. rmsd 3.00795e+02 -1.58914e+01 1.82328e-04 DD step 18499 vol min/aver 0.776 load imb.: force 1.6% Step Time Lambda 18500 370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.12136e+03 1.22802e+04 5.77678e+01 2.70319e+00 -9.30151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50628e+04 -1.87456e+04 -1.30361e+05 3.24380e+04 -9.79234e+04 Temperature Pressure (bar) Constr. rmsd 2.99863e+02 -7.48468e+01 1.87173e-04 DD step 18999 vol min/aver 0.763 load imb.: force 1.9% Step Time Lambda 19000 380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.86556e+03 1.22477e+04 3.50928e+01 8.43146e+00 -9.29444e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48592e+04 -1.88630e+04 -1.30510e+05 3.23435e+04 -9.81663e+04 Temperature Pressure (bar) Constr. rmsd 2.98990e+02 4.65984e+01 1.82947e-04 DD step 19499 vol min/aver 0.766 load imb.: force 2.0% Step Time Lambda 19500 390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.83974e+03 1.23524e+04 5.36638e+01 4.27944e+00 -9.24161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54684e+04 -1.89950e+04 -1.30629e+05 3.24418e+04 -9.81876e+04 Temperature Pressure (bar) Constr. rmsd 2.99898e+02 9.41775e+00 1.79020e-04 DD step 19999 vol min/aver 0.765 load imb.: force 2.5% Step Time Lambda 20000 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.80419e+03 1.23553e+04 4.43358e+01 1.29816e+01 -9.23888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55847e+04 -1.88187e+04 -1.30575e+05 3.23986e+04 -9.81767e+04 Temperature Pressure (bar) Constr. rmsd 2.99499e+02 -2.68529e+00 1.78307e-04 DD step 20499 vol min/aver 0.781 load imb.: force 1.7% Step Time Lambda 20500 410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.76518e+03 1.23601e+04 3.20731e+01 6.11848e+00 -9.32113e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49060e+04 -1.88593e+04 -1.30813e+05 3.22854e+04 -9.85278e+04 Temperature Pressure (bar) Constr. rmsd 2.98453e+02 -2.41126e+01 1.83370e-04 DD step 20999 vol min/aver 0.773 load imb.: force 1.6% Step Time Lambda 21000 420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.86450e+03 1.25187e+04 2.62225e+01 8.37776e+00 -9.24104e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54715e+04 -1.89394e+04 -1.30403e+05 3.24162e+04 -9.79873e+04 Temperature Pressure (bar) Constr. rmsd 2.99662e+02 -1.91148e+01 1.90872e-04 DD step 21499 vol min/aver 0.773 load imb.: force 1.3% Step Time Lambda 21500 430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.84938e+03 1.22509e+04 2.45237e+01 2.78245e+00 -9.28417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50880e+04 -1.86860e+04 -1.30488e+05 3.23535e+04 -9.81347e+04 Temperature Pressure (bar) Constr. rmsd 2.99082e+02 -8.42764e+01 1.82553e-04 DD step 21999 vol min/aver 0.762 load imb.: force 1.1% Step Time Lambda 22000 440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.89955e+03 1.24803e+04 2.96892e+01 5.14960e+00 -9.22255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55545e+04 -1.90159e+04 -1.30381e+05 3.22626e+04 -9.81186e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 2.34433e+01 1.84785e-04 DD step 22499 vol min/aver 0.764 load imb.: force 1.3% Step Time Lambda 22500 450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.78930e+03 1.25558e+04 3.21570e+01 2.30421e+00 -9.30193e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52286e+04 -1.87382e+04 -1.30607e+05 3.25963e+04 -9.80102e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 -1.64679e+01 1.78654e-04 DD step 22999 vol min/aver 0.764 load imb.: force 1.9% Step Time Lambda 23000 460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.89572e+03 1.25082e+04 2.50538e+01 6.57042e+00 -9.26297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.59086e+04 -1.89828e+04 -1.31086e+05 3.25157e+04 -9.85699e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 6.81133e+01 1.90755e-04 DD step 23499 vol min/aver 0.763 load imb.: force 1.6% Step Time Lambda 23500 470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.70548e+03 1.25260e+04 3.38244e+01 6.24487e+00 -9.27292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52734e+04 -1.89219e+04 -1.30653e+05 3.23858e+04 -9.82671e+04 Temperature Pressure (bar) Constr. rmsd 2.99381e+02 1.88910e+01 1.85902e-04 DD step 23999 vol min/aver 0.781 load imb.: force 1.4% Step Time Lambda 24000 480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.03873e+03 1.25461e+04 2.96914e+01 3.48805e+00 -9.26581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53935e+04 -1.90773e+04 -1.30511e+05 3.22570e+04 -9.82538e+04 Temperature Pressure (bar) Constr. rmsd 2.98190e+02 9.62968e+01 1.72483e-04 DD step 24499 vol min/aver 0.774 load imb.: force 1.3% Step Time Lambda 24500 490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.85951e+03 1.23871e+04 3.62492e+01 6.02091e+00 -9.28833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52151e+04 -1.89372e+04 -1.30747e+05 3.26085e+04 -9.81382e+04 Temperature Pressure (bar) Constr. rmsd 3.01440e+02 2.58504e+01 1.75181e-04 DD step 24999 vol min/aver 0.762 load imb.: force 0.9% Step Time Lambda 25000 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.98404e+03 1.25040e+04 2.70661e+01 6.86784e+00 -9.29980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53557e+04 -1.90267e+04 -1.30858e+05 3.25381e+04 -9.83203e+04 Temperature Pressure (bar) Constr. rmsd 3.00789e+02 -4.36179e+01 1.87547e-04 DD step 25499 vol min/aver 0.776 load imb.: force 1.3% Step Time Lambda 25500 510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72246e+03 1.24405e+04 3.36795e+01 7.16054e+00 -9.31131e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50355e+04 -1.88635e+04 -1.30808e+05 3.27063e+04 -9.81020e+04 Temperature Pressure (bar) Constr. rmsd 3.02344e+02 -6.39958e+01 1.83441e-04 DD step 25999 vol min/aver 0.763 load imb.: force 1.2% Step Time Lambda 26000 520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.95121e+03 1.24963e+04 3.28777e+01 4.64611e+00 -9.25664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55142e+04 -1.89709e+04 -1.30566e+05 3.25013e+04 -9.80651e+04 Temperature Pressure (bar) Constr. rmsd 3.00448e+02 -9.83857e+00 1.82032e-04 DD step 26499 vol min/aver 0.777 load imb.: force 3.1% Step Time Lambda 26500 530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.87146e+03 1.23026e+04 4.10761e+01 8.76656e+00 -9.31635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50190e+04 -1.88289e+04 -1.30788e+05 3.26421e+04 -9.81454e+04 Temperature Pressure (bar) Constr. rmsd 3.01750e+02 -1.53842e+01 1.87181e-04 DD step 26999 vol min/aver 0.757 load imb.: force 1.0% Step Time Lambda 27000 540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.90942e+03 1.24827e+04 2.17152e+01 7.01844e+00 -9.26130e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54390e+04 -1.88907e+04 -1.30522e+05 3.24369e+04 -9.80850e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 2.88136e+00 1.89054e-04 DD step 27499 vol min/aver 0.784 load imb.: force 1.8% Step Time Lambda 27500 550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.80419e+03 1.22397e+04 2.25420e+01 5.57516e+00 -9.27421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49476e+04 -1.88274e+04 -1.30445e+05 3.24476e+04 -9.79976e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 7.98544e+01 1.81654e-04 DD step 27999 vol min/aver 0.774 load imb.: force 0.9% Step Time Lambda 28000 560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65254e+03 1.24429e+04 3.73809e+01 2.86032e+00 -9.25205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54776e+04 -1.89487e+04 -1.30811e+05 3.26165e+04 -9.81947e+04 Temperature Pressure (bar) Constr. rmsd 3.01513e+02 4.76145e+01 1.77633e-04 DD step 28499 vol min/aver 0.769 load imb.: force 1.3% Step Time Lambda 28500 570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.79821e+03 1.23403e+04 3.12999e+01 3.19050e+00 -9.31179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.86797e+04 -1.30336e+05 3.21505e+04 -9.81855e+04 Temperature Pressure (bar) Constr. rmsd 2.97206e+02 -2.33382e+01 1.69042e-04 DD step 28999 vol min/aver 0.751 load imb.: force 0.8% Step Time Lambda 29000 580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.07707e+03 1.22448e+04 4.01599e+01 9.74757e+00 -9.30317e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54842e+04 -1.89243e+04 -1.31068e+05 3.27109e+04 -9.83576e+04 Temperature Pressure (bar) Constr. rmsd 3.02386e+02 -4.62794e+01 1.75634e-04 DD step 29499 vol min/aver 0.756 load imb.: force 3.1% Step Time Lambda 29500 590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.13699e+03 1.22867e+04 3.16293e+01 7.21289e+00 -9.31466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56214e+04 -1.89504e+04 -1.31256e+05 3.29245e+04 -9.83314e+04 Temperature Pressure (bar) Constr. rmsd 3.04361e+02 2.26928e+01 1.86980e-04 DD step 29999 vol min/aver 0.785 load imb.: force 1.1% Step Time Lambda 30000 600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.02731e+03 1.22678e+04 3.36097e+01 8.53771e-01 -9.32262e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52668e+04 -1.88024e+04 -1.30966e+05 3.24404e+04 -9.85254e+04 Temperature Pressure (bar) Constr. rmsd 2.99886e+02 4.01545e+01 1.76828e-04 DD step 30499 vol min/aver 0.774 load imb.: force 2.5% Step Time Lambda 30500 610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.89041e+03 1.24273e+04 2.75785e+01 3.78279e+00 -9.30369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50058e+04 -1.87241e+04 -1.30418e+05 3.22857e+04 -9.81321e+04 Temperature Pressure (bar) Constr. rmsd 2.98455e+02 2.72921e+01 1.73512e-04 DD step 30999 vol min/aver 0.774 load imb.: force 0.9% Step Time Lambda 31000 620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.79535e+03 1.21560e+04 4.32379e+01 6.49715e+00 -9.26045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52542e+04 -1.87000e+04 -1.30558e+05 3.24145e+04 -9.81430e+04 Temperature Pressure (bar) Constr. rmsd 2.99647e+02 -3.22202e+00 1.77156e-04 DD step 31499 vol min/aver 0.774 load imb.: force 2.0% Step Time Lambda 31500 630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.11939e+03 1.26017e+04 1.87703e+01 6.50204e+00 -9.26690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54761e+04 -1.88933e+04 -1.30292e+05 3.23008e+04 -9.79913e+04 Temperature Pressure (bar) Constr. rmsd 2.98595e+02 4.43290e+00 1.80445e-04 DD step 31999 vol min/aver 0.759 load imb.: force 1.1% Step Time Lambda 32000 640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.99447e+03 1.24324e+04 2.93471e+01 5.09903e+00 -9.31081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52402e+04 -1.89456e+04 -1.30833e+05 3.25318e+04 -9.83008e+04 Temperature Pressure (bar) Constr. rmsd 3.00730e+02 8.46777e+01 1.71794e-04 DD step 32499 vol min/aver 0.781 load imb.: force 1.7% Step Time Lambda 32500 650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.92275e+03 1.24188e+04 2.32041e+01 3.35784e+00 -9.31825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52069e+04 -1.89314e+04 -1.30953e+05 3.27380e+04 -9.82148e+04 Temperature Pressure (bar) Constr. rmsd 3.02636e+02 -1.48917e+01 1.77692e-04 DD step 32999 vol min/aver 0.774 load imb.: force 1.4% Step Time Lambda 33000 660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.98314e+03 1.24483e+04 2.03815e+01 5.87436e+00 -9.27046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52905e+04 -1.89338e+04 -1.30471e+05 3.24609e+04 -9.80103e+04 Temperature Pressure (bar) Constr. rmsd 3.00075e+02 2.14280e+01 1.88002e-04 DD step 33499 vol min/aver 0.761 load imb.: force 0.8% Step Time Lambda 33500 670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.10487e+03 1.23444e+04 4.22268e+01 3.74402e+00 -9.24657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53154e+04 -1.89532e+04 -1.30239e+05 3.22516e+04 -9.79875e+04 Temperature Pressure (bar) Constr. rmsd 2.98140e+02 -1.15297e+02 1.84415e-04 DD step 33999 vol min/aver 0.776 load imb.: force 1.3% Step Time Lambda 34000 680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68066e+03 1.23345e+04 5.16449e+01 5.22365e+00 -9.26188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52746e+04 -1.88713e+04 -1.30693e+05 3.22916e+04 -9.84012e+04 Temperature Pressure (bar) Constr. rmsd 2.98510e+02 -7.19439e+01 1.72430e-04 DD step 34499 vol min/aver 0.783 load imb.: force 2.2% Step Time Lambda 34500 690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.04361e+03 1.21690e+04 3.44508e+01 1.00963e+01 -9.29428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47771e+04 -1.88244e+04 -1.30287e+05 3.22547e+04 -9.80324e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 -1.20594e+02 1.87309e-04 DD step 34999 vol min/aver 0.748 load imb.: force 1.1% Step Time Lambda 35000 700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.81036e+03 1.24686e+04 4.04345e+01 4.36411e+00 -9.27125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52826e+04 -1.88432e+04 -1.30515e+05 3.25496e+04 -9.79650e+04 Temperature Pressure (bar) Constr. rmsd 3.00895e+02 -6.40725e+01 1.68566e-04 DD step 35499 vol min/aver 0.751 load imb.: force 1.5% Step Time Lambda 35500 710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.88368e+03 1.24681e+04 3.81439e+01 1.04741e+01 -9.29908e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50385e+04 -1.88898e+04 -1.30519e+05 3.25971e+04 -9.79216e+04 Temperature Pressure (bar) Constr. rmsd 3.01334e+02 -3.79008e+01 1.84076e-04 DD step 35999 vol min/aver 0.769 load imb.: force 1.3% Step Time Lambda 36000 720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.77665e+03 1.22576e+04 4.09318e+01 4.91249e+00 -9.26930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54866e+04 -1.86865e+04 -1.30786e+05 3.27549e+04 -9.80310e+04 Temperature Pressure (bar) Constr. rmsd 3.02793e+02 -5.53032e+01 1.85248e-04 DD step 36499 vol min/aver 0.777 load imb.: force 2.4% Step Time Lambda 36500 730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.68771e+03 1.23117e+04 4.83383e+01 1.90111e+00 -9.28028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47991e+04 -1.87647e+04 -1.30317e+05 3.24181e+04 -9.78989e+04 Temperature Pressure (bar) Constr. rmsd 2.99679e+02 1.96145e+01 1.84878e-04 DD step 36999 vol min/aver 0.762 load imb.: force 0.7% Step Time Lambda 37000 740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.96202e+03 1.23662e+04 3.80095e+01 1.71454e+00 -9.29683e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52474e+04 -1.88034e+04 -1.30651e+05 3.23295e+04 -9.83217e+04 Temperature Pressure (bar) Constr. rmsd 2.98860e+02 -1.25689e+01 1.73891e-04 DD step 37499 vol min/aver 0.764 load imb.: force 1.1% Step Time Lambda 37500 750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.86039e+03 1.23902e+04 3.27333e+01 6.48421e+00 -9.26989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56163e+04 -1.89398e+04 -1.30965e+05 3.26689e+04 -9.82962e+04 Temperature Pressure (bar) Constr. rmsd 3.01998e+02 4.79619e+01 1.82711e-04 DD step 37999 vol min/aver 0.775 load imb.: force 3.6% Step Time Lambda 38000 760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.17302e+03 1.22845e+04 5.16457e+01 1.69638e+00 -9.27563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50528e+04 -1.90400e+04 -1.30338e+05 3.22076e+04 -9.81306e+04 Temperature Pressure (bar) Constr. rmsd 2.97734e+02 2.87431e+01 1.70166e-04 DD step 38499 vol min/aver 0.763 load imb.: force 2.6% Step Time Lambda 38500 770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.76918e+03 1.25876e+04 3.65951e+01 1.28868e+00 -9.28020e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.56121e+04 -1.88740e+04 -1.30893e+05 3.28082e+04 -9.80851e+04 Temperature Pressure (bar) Constr. rmsd 3.03286e+02 -5.52514e+01 1.87888e-04 DD step 38999 vol min/aver 0.764 load imb.: force 1.4% Step Time Lambda 39000 780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.77918e+03 1.23127e+04 3.12252e+01 8.66624e+00 -9.28117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48128e+04 -1.87836e+04 -1.30276e+05 3.21875e+04 -9.80887e+04 Temperature Pressure (bar) Constr. rmsd 2.97548e+02 5.52004e+01 1.69921e-04 DD step 39499 vol min/aver 0.765 load imb.: force 1.6% Step Time Lambda 39500 790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.90806e+03 1.24359e+04 2.78605e+01 7.75956e-01 -9.26268e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51998e+04 -1.88702e+04 -1.30324e+05 3.24749e+04 -9.78494e+04 Temperature Pressure (bar) Constr. rmsd 3.00204e+02 -5.68065e+01 1.79308e-04 DD step 39999 vol min/aver 0.762 load imb.: force 2.5% Step Time Lambda 40000 800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.77390e+03 1.24007e+04 3.20138e+01 2.95270e+00 -9.21510e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52471e+04 -1.88119e+04 -1.30000e+05 3.20521e+04 -9.79484e+04 Temperature Pressure (bar) Constr. rmsd 2.96296e+02 4.99243e+01 1.70875e-04 DD step 40499 vol min/aver 0.779 load imb.: force 1.5% Step Time Lambda 40500 810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.75234e+03 1.23025e+04 1.87513e+01 8.01821e+00 -9.27028e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54644e+04 -1.89021e+04 -1.30988e+05 3.27686e+04 -9.82191e+04 Temperature Pressure (bar) Constr. rmsd 3.02920e+02 1.23341e+02 1.77174e-04 DD step 40999 vol min/aver 0.770 load imb.: force 1.4% Step Time Lambda 41000 820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.97052e+03 1.23330e+04 2.49519e+01 5.39987e+00 -9.30132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51531e+04 -1.88294e+04 -1.30662e+05 3.25346e+04 -9.81272e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 5.80436e+01 1.85672e-04 DD step 41499 vol min/aver 0.759 load imb.: force 2.0% Step Time Lambda 41500 830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.86782e+03 1.23916e+04 2.33082e+01 1.29561e+01 -9.29516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54664e+04 -1.87994e+04 -1.30922e+05 3.29652e+04 -9.79566e+04 Temperature Pressure (bar) Constr. rmsd 3.04737e+02 4.63414e+01 1.80660e-04 DD step 41999 vol min/aver 0.782 load imb.: force 2.2% Step Time Lambda 42000 840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.72648e+03 1.23408e+04 3.51797e+01 2.68860e+00 -9.25586e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51312e+04 -1.87909e+04 -1.30376e+05 3.27754e+04 -9.76002e+04 Temperature Pressure (bar) Constr. rmsd 3.02982e+02 5.47824e+01 1.77349e-04 DD step 42499 vol min/aver 0.764 load imb.: force 1.9% Step Time Lambda 42500 850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.92578e+03 1.23570e+04 3.19069e+01 1.07077e+01 -9.31144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49725e+04 -1.89480e+04 -1.30709e+05 3.25767e+04 -9.81327e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 -1.92841e+01 1.76536e-04 DD step 42999 vol min/aver 0.772 load imb.: force 2.1% Step Time Lambda 43000 860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.83468e+03 1.23678e+04 2.41897e+01 7.47329e+00 -9.24854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52516e+04 -1.89037e+04 -1.30407e+05 3.24448e+04 -9.79618e+04 Temperature Pressure (bar) Constr. rmsd 2.99926e+02 -1.97279e+01 1.77685e-04 DD step 43499 vol min/aver 0.788 load imb.: force 1.0% Step Time Lambda 43500 870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.78057e+03 1.26396e+04 3.24117e+01 9.13536e-01 -9.25003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53195e+04 -1.89612e+04 -1.30328e+05 3.25248e+04 -9.78028e+04 Temperature Pressure (bar) Constr. rmsd 3.00666e+02 -5.99575e+00 1.74097e-04 DD step 43999 vol min/aver 0.776 load imb.: force 2.8% Step Time Lambda 44000 880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.79318e+03 1.24442e+04 2.80678e+01 5.42102e+00 -9.23526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53683e+04 -1.89266e+04 -1.30377e+05 3.24794e+04 -9.78973e+04 Temperature Pressure (bar) Constr. rmsd 3.00246e+02 5.12276e+01 1.72964e-04 DD step 44499 vol min/aver 0.776 load imb.: force 1.8% Step Time Lambda 44500 890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.10600e+03 1.23721e+04 4.78703e+01 4.15821e+00 -9.29394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47943e+04 -1.88595e+04 -1.30063e+05 3.23660e+04 -9.76971e+04 Temperature Pressure (bar) Constr. rmsd 2.99198e+02 -4.72734e+01 1.78214e-04 DD step 44999 vol min/aver 0.777 load imb.: force 1.7% Step Time Lambda 45000 900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.91485e+03 1.22421e+04 2.34569e+01 4.94382e+00 -9.27882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50600e+04 -1.88898e+04 -1.30553e+05 3.25660e+04 -9.79868e+04 Temperature Pressure (bar) Constr. rmsd 3.01046e+02 1.21002e+02 1.82295e-04 DD step 45499 vol min/aver 0.779 load imb.: force 0.7% Step Time Lambda 45500 910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.82986e+03 1.23766e+04 3.52577e+01 6.45759e+00 -9.30961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50483e+04 -1.88964e+04 -1.30793e+05 3.27371e+04 -9.80556e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 2.97503e+01 1.82321e-04 DD step 45999 vol min/aver 0.771 load imb.: force 0.9% Step Time Lambda 46000 920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.86651e+03 1.24303e+04 2.49920e+01 4.41596e+00 -9.26424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54635e+04 -1.90260e+04 -1.30806e+05 3.29937e+04 -9.78120e+04 Temperature Pressure (bar) Constr. rmsd 3.05000e+02 2.34514e+00 1.78896e-04 DD step 46499 vol min/aver 0.761 load imb.: force 1.7% Step Time Lambda 46500 930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.84615e+03 1.24276e+04 3.52672e+01 6.38404e+00 -9.19551e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54270e+04 -1.89662e+04 -1.30033e+05 3.24037e+04 -9.76293e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 -2.10889e+01 1.79022e-04 DD step 46999 vol min/aver 0.774 load imb.: force 2.2% Step Time Lambda 47000 940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.85122e+03 1.24618e+04 3.40488e+01 4.05792e+00 -9.25849e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53863e+04 -1.88303e+04 -1.30450e+05 3.25613e+04 -9.78892e+04 Temperature Pressure (bar) Constr. rmsd 3.01003e+02 -8.74314e+00 1.77926e-04 DD step 47499 vol min/aver 0.763 load imb.: force 1.3% Step Time Lambda 47500 950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.78925e+03 1.22163e+04 3.56281e+01 8.58978e+00 -9.30354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47233e+04 -1.87162e+04 -1.30425e+05 3.19991e+04 -9.84259e+04 Temperature Pressure (bar) Constr. rmsd 2.95806e+02 5.35109e+01 1.69296e-04 DD step 47999 vol min/aver 0.759 load imb.: force 1.4% Step Time Lambda 48000 960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.65649e+03 1.24356e+04 2.26182e+01 4.15015e+00 -9.28604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49944e+04 -1.88165e+04 -1.30552e+05 3.25931e+04 -9.79593e+04 Temperature Pressure (bar) Constr. rmsd 3.01297e+02 5.07205e+01 1.81781e-04 DD step 48499 vol min/aver 0.785 load imb.: force 1.9% Step Time Lambda 48500 970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.78028e+03 1.24764e+04 2.50848e+01 5.43817e+00 -9.31289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52166e+04 -1.89065e+04 -1.30965e+05 3.28311e+04 -9.81336e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 7.92616e+01 1.86142e-04 DD step 48999 vol min/aver 0.757 load imb.: force 2.0% Step Time Lambda 49000 980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.97805e+03 1.24785e+04 3.54321e+01 1.90635e+00 -9.30563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50012e+04 -1.89064e+04 -1.30470e+05 3.24184e+04 -9.80516e+04 Temperature Pressure (bar) Constr. rmsd 2.99682e+02 -7.74775e+00 1.84032e-04 DD step 49499 vol min/aver 0.775 load imb.: force 1.5% Step Time Lambda 49500 990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.99738e+03 1.25416e+04 4.60641e+01 5.86505e+00 -9.30213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.55965e+04 -1.88620e+04 -1.30889e+05 3.27188e+04 -9.81700e+04 Temperature Pressure (bar) Constr. rmsd 3.02460e+02 -5.57004e+00 1.78374e-04 DD step 49999 vol min/aver 0.768 load imb.: force 1.9% Step Time Lambda 50000 1000.00000 0.00000 Writing checkpoint, step 50000 at Mon Oct 19 10:40:01 2015 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 4.04221e+03 1.23388e+04 2.57149e+01 4.59759e+00 -9.29052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51904e+04 -1.88081e+04 -1.30492e+05 3.26584e+04 -9.78339e+04 Temperature Pressure (bar) Constr. rmsd 3.01901e+02 -8.42991e+01 1.99399e-04 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 50001 steps using 501 frames Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.88707e+03 1.23916e+04 3.35639e+01 5.37389e+00 -9.27869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51474e+04 -1.87970e+04 -1.30414e+05 3.24962e+04 -9.79176e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 1.91463e+00 0.00000e+00 Box-X Box-Y Box-Z 6.95240e+00 6.95240e+00 1.11470e+01 Total Virial (kJ/mol) 1.08399e+04 -9.85046e-01 9.24063e+00 -9.85075e-01 1.07724e+04 8.42801e+01 9.24047e+00 8.42800e+01 1.08140e+04 Pressure (bar) 5.04562e-01 3.16860e-01 -9.77789e-01 3.16861e-01 4.43324e+00 -4.69483e+00 -9.77779e-01 -4.69482e+00 8.06092e-01 Epot (kJ/mol) Coul-SR LJ-SR Protein-Protein -8.16514e+01 -7.55338e+02 Protein-POPC_POPG -1.00667e+02 -1.00728e+03 Protein-PW_NA+ -2.45510e+02 -3.38717e+02 POPC_POPG-POPC_POPG -1.72276e+03 -2.77809e+04 POPC_POPG-PW_NA+ -4.71920e+03 -1.10509e+04 PW_NA+-PW_NA+ -2.82776e+04 -5.18538e+04 T-Protein T-POPC_POPG T-PW_NA+ 3.03020e+02 2.99843e+02 3.00544e+02 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 ----------------------------------------------------------------------------- NB VdW [V&F] 5513.157526 5513.158 0.1 NB VdW [F] 468111.723488 468111.723 7.3 NB Elec. [V&F] 16041.217104 16041.217 0.2 NB Elec. [F] 1063249.437708 1063249.438 16.5 NB VdW & Elec. [V&F] 195.419692 195.420 0.0 NB VdW & Elec. [F] 13473.977197 13473.977 0.2 Calc Weights 1589.131782 57208.744 0.9 Spread Q Bspline 33901.478016 67802.956 1.1 Gather F Bspline 33901.478016 203408.868 3.2 3D-FFT 547922.958240 4383383.666 68.0 Solve PME 156.803136 10035.401 0.2 NS-Pairs 3535.286677 74241.020 1.2 Reset In Box 24.584916 73.755 0.0 CG-CoM 52.991188 158.974 0.0 Bonds 92.451849 5454.659 0.1 Angles 213.754275 35910.718 0.6 Propers 1.300026 297.706 0.0 Impropers 0.300006 62.401 0.0 Virial 54.780954 986.057 0.0 Stop-CM 5.318188 53.182 0.0 P-Coupling 529.710594 3178.264 0.0 Calc-Ekin 105.961188 2860.952 0.0 Lincs 289.501958 17370.117 0.3 Lincs-Mat 1777.037388 7108.150 0.1 Constraint-V 578.992322 4631.939 0.1 Constraint-Vir 28.954251 694.902 0.0 Virtual Site 2 0.330012 7.590 0.0 ----------------------------------------------------------------------------- Total 6441514.953 100.0 ----------------------------------------------------------------------------- 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 10083.4 av. #atoms communicated per step for vsites: 3 x 0.7 av. #atoms communicated per step for LINCS: 2 x 53.9 Average load imbalance: 1.5 % Part of the total run time spent waiting due to load imbalance: 0.3 % Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % 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 Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 8 1 5001 3.208 64.015 1.8 DD comm. load 8 1 4911 0.100 2.002 0.1 DD comm. bounds 8 1 4901 0.109 2.174 0.1 Vsite constr. 8 1 50001 0.085 1.686 0.0 Neighbor search 8 1 5001 10.139 202.297 5.5 Comm. coord. 8 1 50001 1.514 30.210 0.8 Force 8 1 50001 40.600 810.039 22.1 Wait + Comm. F 8 1 50001 0.874 17.432 0.5 PME mesh 8 1 50001 119.257 2379.389 65.0 Vsite spread 8 1 55002 0.109 2.178 0.1 Write traj. 8 1 11 0.017 0.342 0.0 Update 8 1 50001 1.254 25.019 0.7 Constraints 8 1 50001 4.885 97.474 2.7 Comm. energies 8 1 5001 0.270 5.395 0.1 Rest 8 0.914 18.246 0.5 ----------------------------------------------------------------------------- Total 8 183.337 3657.897 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 8 1 100002 8.651 172.597 4.7 PME spread/gather 8 1 100002 14.479 288.889 7.9 PME 3D-FFT 8 1 100002 84.233 1680.599 45.9 PME 3D-FFT Comm. 8 1 100002 5.836 116.441 3.2 PME solve 8 1 50001 5.989 119.481 3.3 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 1466.670 183.337 800.0 (ns/day) (hour/ns) Performance: 471.272 0.051 Finished mdrun on node 0 Mon Oct 19 10:40:01 2015