Log file opened on Fri Dec 11 21:37:32 2009 Host: tezpur331 pid: 4947 nodeid: 0 nnodes: 4 The Gromacs distribution was built Fri Aug 28 17:29:15 CDT 2009 by root@tezpur2 (Linux 2.6.9-55.0.9.EL_lustre.1.6.4custom x86_64) :-) G R O M A C S (-: Gyas ROwers Mature At Cryogenic Speed :-) VERSION 4.0.3 (-: Written by David van der Spoel, Erik Lindahl, Berk Hess, and others. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2008, The GROMACS development team, 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 General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. :-) /usr/local/packages/gromacs-4.0.3-mvapich-1.0-intel-10.1/bin/mdrun_mpi (double precision) (-: ++++ 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 --- -------- -------- parameters of the run: integrator = md nsteps = 6000000 init_step = 0 ns_type = Grid nstlist = 10 ndelta = 2 nstcomm = 1 comm_mode = Linear nstlog = 10000 nstxout = 10000 nstvout = 10000 nstfout = 0 nstenergy = 10000 nstxtcout = 10000 init_t = 0 delta_t = 0.001 xtcprec = 1000 nkx = 35 nky = 35 nkz = 35 pme_order = 6 ewald_rtol = 1e-05 ewald_geometry = 0 epsilon_surface = 0 optimize_fft = TRUE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = Berendsen epc = Berendsen epctype = Isotropic tau_p = 4 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]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} 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 andersen_seed = 815131 rlist = 1 rtpi = 0.05 coulombtype = PME rcoulomb_switch = 0 rcoulomb = 1 vdwtype = Cut-off rvdw_switch = 0 rvdw = 1 epsilon_r = 1 epsilon_rf = 1 tabext = 1 implicit_solvent = No gb_algorithm = Still gb_epsilon_solvent = 80 nstgbradii = 1 rgbradii = 2 gb_saltconc = 0 gb_obc_alpha = 1 gb_obc_beta = 0.8 gb_obc_gamma = 4.85 sa_surface_tension = 2.092 DispCorr = EnerPres free_energy = no init_lambda = 0 sc_alpha = 0 sc_power = 0 sc_sigma = 0.3 delta_lambda = 0 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 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 = 1000 em_stepsize = 0.1 em_tol = 10 niter = 20 fc_stepsize = 0 nstcgsteep = 10 nbfgscorr = 10 ConstAlg = Lincs shake_tol = 0.0001 lincs_order = 8 lincs_warnangle = 30 lincs_iter = 2 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} userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 18609 ref_t: 300 tau_t: 1 anneal: No ann_npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp_flags[ 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 4 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: 0.658 nm, LJ-14, atoms 5739 5748 multi-body bonded interactions: 0.658 nm, Ryckaert-Bell., atoms 5739 5748 Minimum cell size due to bonded interactions: 0.723 nm Using 0 separate PME nodes Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 4 cells with a minimum initial size of 0.904 nm The maximum allowed number of cells is: X 4 Y 4 Z 4 Domain decomposition grid 4 x 1 x 1, separate PME nodes 0 Domain decomposition nodeid 0, coordinates 0 0 0 Table routines are used for coulomb: TRUE Table routines are used for vdw: FALSE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essman, L. Perela, 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 --- -------- -------- Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Cut-off's: NS: 1 Coulomb: 1 LJ: 1 System total charge: 0.000 Generated table with 4000 data points for Ewald. Tabscale = 2000 points/nm Generated table with 4000 data points for LJ6. Tabscale = 2000 points/nm Generated table with 4000 data points for LJ12. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 COUL. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 LJ6. Tabscale = 2000 points/nm Generated table with 4000 data points for 1-4 LJ12. Tabscale = 2000 points/nm Configuring nonbonded kernels... Testing x86_64 SSE2 support... present. Removing pbc first time Linking all bonded interactions to atoms There are 28380 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The initial number of communication pulses is: X 1 The initial domain decomposition cell size is: X 1.00 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.000 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.000 nm multi-body bonded interactions (-rdd) 1.000 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 2 The minimum size for domain decomposition cells is 0.800 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.80 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.000 nm two-body bonded interactions (-rdd) 1.000 nm multi-body bonded interactions (-rdd) 0.800 nm Making 1D domain decomposition grid 4 x 1 x 1, 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: 6204 Atoms Charge group distribution at step 0: 575 865 836 628 Grid: 5 x 6 x 6 cells Initial temperature: 299.923 K Started mdrun on node 0 Fri Dec 11 21:37:32 2009 Step Time Lambda 0 0.00000 0.00000 Long Range LJ corr.: 8.4143e-04 Long Range LJ corr.: Epot -1059.84, Pres: -549.972, Vir: 1059.84 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 1.43626e+05 1.80842e+04 3.74058e+03 1.34906e+03 1.11726e+04 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 1.76119e+02 6.73009e+04 -1.05984e+03 9.09380e+02 -3.39595e+02 Potential Kinetic En. Total Energy Temperature Pressure (bar) 2.44960e+05 2.32327e+04 2.68193e+05 3.00310e+02 4.57806e+04