-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_REMD.inp Output file : 1L2Y_REMD.out_GB000 Sidechain potential file : /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-1 0-8k SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm Electrostatic potential file : /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm Bending parameter file : /users/pk376/unres-git/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/pk376/unres-git/unres/PARAM/scgauss.parm Threading database : /users/pk376/unres-git/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ Version 3.1 build 0 Compiled Wed Nov 20 08:38:19 EST 2013 Compiled by pk376@matrix.chem.cornell.edu OS name: Linux OS release: Linux-2.6.34.9-69.fc13.x86_64 Fortran Compiler: /opt/intel/Compiler/11.1/046/bin /intel64/ifort MD Force field: GAB CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX -DPGI -DMP -DMPI ++++ End of compile info ++++ Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed(4)= 0 0 -46 -45086 ran_num 6.422640197456531E-013 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 2 Library routine used to diagonalize matrices. =========================== Parameters of the MD run =========================== The units are: positions: angstrom, time: 48.9 fs velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 energy: kcal/mol, temperature: K Number of time steps: 1000000 Initial time step of numerical integration: 0.10000 natural units 4.89000 fs A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. Short-range force cutoff 2.00 lambda 0.30 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 Maximum velocity threshold to reduce velocities: 20.00000 Frequency of property output: 10000 Frequency of coordinate output: 10000 Nose-Hoover bath calculation Mol.Phys. 87 1117 (1996) Martyna et al. NVT-XI-RESPA algorithm Temperature: 300.00000 Q = 1.00000 ============================== End of MD run setup ============================= REMD setup NREP= 16 NSTEX= 100000 SYNC= T NSYN= 100000 TRAJCACHE= 1 tlist 250.000000000000 260.000000000000 270.000000000000 280.000000000000 290.000000000000 300.000000000000 310.000000000000 320.000000000000 330.000000000000 340.000000000000 350.000000000000 360.000000000000 370.000000000000 380.000000000000 390.000000000000 400.000000000000 mlist 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Total number of replicas 16 ============================== End of REMD run setup ============================= Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 SS_DEPTH -7.39571661678271 HT 0.000000000000000E+000 PDB data will be read from file ../../../1L2Y.pdb Nres: 21 Backbone and SC coordinates as read from the PDB 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 nsup= 20 nstart_sup= 2 ITEL 1 21 0 2 14 1 3 5 1 4 8 1 5 4 1 6 13 1 7 7 1 8 5 1 9 19 1 10 16 1 11 10 1 12 10 2 13 20 1 14 12 1 15 12 1 16 10 1 17 18 2 18 20 2 19 20 2 20 20 1 21 12 0 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 ASN 2 -180.0 180.0 LEU 3 -180.0 180.0 TYR 4 -180.0 180.0 ILE 5 -180.0 180.0 GLN 6 -180.0 180.0 TRP 7 -180.0 180.0 LEU 8 -180.0 180.0 LYS 9 -180.0 180.0 ASP 10 -180.0 180.0 GLY 11 -180.0 180.0 GLY 12 -180.0 180.0 PRO 13 -180.0 180.0 SER 14 -180.0 180.0 SER 15 -180.0 180.0 GLY 16 -180.0 180.0 ARG 17 -180.0 180.0 PRO 18 -180.0 180.0 PRO 19 -180.0 180.0 PRO 20 -180.0 180.0 SER 21 -180.0 180.0 D 22 -180.0 180.0 nsup= 20 nsup= 20 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 21 IZ_SC= 0 Contact order: 0.308441558441558 Shifting contacts: 2 2 1 ILE 5 ASN 2 2 TRP 7 TYR 4 3 LEU 8 TYR 4 4 LEU 8 ILE 5 5 LYS 9 GLN 6 6 GLY 12 TRP 7 7 GLY 12 LEU 8 8 SER 14 GLY 11 9 SER 15 ASP 10 10 SER 15 GLY 11 11 PRO 19 TRP 7 12 PRO 20 LEU 3 13 PRO 20 TYR 4 14 PRO 20 TRP 7 Extended chain initial geometry. Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 D 22 3.800 90.000 180.000 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Replica exchange molecular dynamics (REMD) calculation. ******************************************************************************** Calling chainbuild Calling REMD MREMD 8 time before 3.125000000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 i2set 1 1 1 1 1 1 1 1 i,j,il,il1,i_index(i,j,il,il1) ifirst 1 nupa 1: 2 ndowna 1: nupa 2: 3 ndowna 2: 1 nupa 3: 4 ndowna 3: 2 nupa 4: 5 ndowna 4: 3 nupa 5: 6 ndowna 5: 4 nupa 6: 7 ndowna 6: 5 nupa 7: 8 ndowna 7: 6 nupa 8: 9 ndowna 8: 7 REMD Temperature: 250.00000 ====================MD calculation start==================== Initial velocities randomly generated Initial velocities 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: 2.082625259986501E-017 5.819099991138752E-018 -2.000953681163500E-017 alpha-carbon coordinates centroid coordinates X Y Z X Y Z D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 GLY 11 3.800 90.000 180.000 0.000 0.000 180.000 GLY 12 3.800 90.000 180.000 0.000 0.000 180.000 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 GLY 16 3.800 90.000 180.000 0.000 0.000 180.000 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 D 22 3.800 90.000 180.000 0.000 0.000 180.000 H0= 104.104260923463 Potential energy and its components Virtual-chain energies: EVDW= -1.854624E+01 WEIGHT= 1.352790E+00 (SC-SC) EVDW2= 2.387106E+01 WEIGHT= 1.593040E+00 (SC-p) EES= -7.520330E+00 WEIGHT= 8.010569E-01 (p-p) EVDWPP= -2.624923E+01 WEIGHT= 1.137100E-01 (p-p VDW) ESTR= 8.665144E-27 WEIGHT= 1.000000E+00 (stretching) EBE= 1.082023E+00 WEIGHT= 1.138730E+00 (bending) ESC= 9.168846E+01 WEIGHT= 1.625800E-01 (SC local) ETORS= 2.664535E-15 WEIGHT= 2.223965E+00 (torsional) ETORSD= -2.547586E+00 WEIGHT= 1.930120E+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) ECORR4= -4.501075E+00 WEIGHT= 5.672548E-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) EELLO= 2.197932E+01 WEIGHT= 1.970561E-01 (electrostatic-local) ETURN3= -1.258124E+00 WEIGHT= 2.073316E+00 (turns, 3rd order) ETURN4= 9.498513E+00 WEIGHT= 8.760064E-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= 2.264125E+01 (total) Initial: Kinetic energy 2.63515E+01 potential energy 2.26412E+01 total energy 4.89928E+01 maximum acceleration 9.59318E-01 Setup time 4.296875000000000E-002 acceleration/energy drift too large 10.3611455591722 8.95538054138852 split increased to 2 itime 7973 itsplit 1 acceleration/energy drift too large 10.7010018249519 14.1093345874324 split increased to 2 itime 35685 itsplit 1 acceleration/energy drift too large 6.58040443437058 10.8430547645034 split increased to 2 itime 59480 itsplit 1 REMD synchro at 100000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 35.2343750000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 1.00000 1 ACC 2 260.00000 0.00000 1 ACC 3 270.00000 0.00000 1 ACC 4 280.00000 1.00000 1 ACC 5 290.00000 1.00000 1 ACC 6 300.00000 1.00000 1 ACC 7 310.00000 0.00000 1 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 70.9296875000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.50000 2 ACC 2 260.00000 0.50000 2 ACC 3 270.00000 0.00000 2 ACC 4 280.00000 1.00000 2 ACC 5 290.00000 1.00000 2 ACC 6 300.00000 0.50000 2 ACC 7 310.00000 0.50000 2 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 9.99275439499933 11.3664447489128 split increased to 2 itime 253885 itsplit 1 REMD synchro at 300000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 106.582031250000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.33333 3 ACC 2 260.00000 0.66667 3 ACC 3 270.00000 0.00000 3 ACC 4 280.00000 1.00000 3 ACC 5 290.00000 0.66667 3 ACC 6 300.00000 0.66667 3 ACC 7 310.00000 0.66667 3 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 REMD synchro at 400000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 142.128906250000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.25000 4 ACC 2 260.00000 0.50000 4 ACC 3 270.00000 0.25000 4 ACC 4 280.00000 1.00000 4 ACC 5 290.00000 0.50000 4 ACC 6 300.00000 0.75000 4 ACC 7 310.00000 0.50000 4 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 REMD synchro at 500000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 177.871093750000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.20000 5 ACC 2 260.00000 0.60000 5 ACC 3 270.00000 0.40000 5 ACC 4 280.00000 0.80000 5 ACC 5 290.00000 0.60000 5 ACC 6 300.00000 0.80000 5 ACC 7 310.00000 0.60000 5 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 11.7543059086948 13.1635034452144 split increased to 2 itime 576653 itsplit 1 REMD synchro at 600000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 213.660156250000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.16667 6 ACC 2 260.00000 0.66667 6 ACC 3 270.00000 0.50000 6 ACC 4 280.00000 0.66667 6 ACC 5 290.00000 0.66667 6 ACC 6 300.00000 0.83333 6 ACC 7 310.00000 0.50000 6 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 0.000000000000000E+000 REMD synchro at 700000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 249.472656250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.14286 7 ACC 2 260.00000 0.57143 7 ACC 3 270.00000 0.57143 7 ACC 4 280.00000 0.57143 7 ACC 5 290.00000 0.71429 7 ACC 6 300.00000 0.85714 7 ACC 7 310.00000 0.42857 7 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 REMD synchro at 800000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 285.242187500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.12500 8 ACC 2 260.00000 0.50000 8 ACC 3 270.00000 0.50000 8 ACC 4 280.00000 0.50000 8 ACC 5 290.00000 0.75000 8 ACC 6 300.00000 0.75000 8 ACC 7 310.00000 0.50000 8 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 9.43075160355213 10.4589349545588 split increased to 2 itime 819675 itsplit 1 acceleration/energy drift too large 15.4074171885134 24.6708605831319 split increased to 2 itime 847263 itsplit 1 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 320.910156250000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.11111 9 ACC 2 260.00000 0.55556 9 ACC 3 270.00000 0.55556 9 ACC 4 280.00000 0.55556 9 ACC 5 290.00000 0.77778 9 ACC 6 300.00000 0.66667 9 ACC 7 310.00000 0.44444 9 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 REMD synchro at 1000000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 writing restart at the end of run =================================== Timing =================================== MD calculations setup: 1.17188E-02 Energy & gradient evaluation: 3.36711E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.56805E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 356.847656250000 sec