X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2FBerendsen%2Fff_1l2y%2Foutputs%2F1L2Y_REMD.out_GB000;fp=examples%2Funres%2FREMD%2FBerendsen%2Fff_1l2y%2Foutputs%2F1L2Y_REMD.out_GB000;h=163429dd24b7684ae4c8357279e593638bbfeaac;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/Berendsen/ff_1l2y/outputs/1L2Y_REMD.out_GB000 b/examples/unres/REMD/Berendsen/ff_1l2y/outputs/1L2Y_REMD.out_GB000 new file mode 100644 index 0000000..163429d --- /dev/null +++ b/examples/unres/REMD/Berendsen/ff_1l2y/outputs/1L2Y_REMD.out_GB000 @@ -0,0 +1,796 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_REMD.inp + Output file : 1L2Y_REMD.out_GB000 + + Sidechain potential file : + /users/pk376/unres-git/unres/PARAM/scinter_GB.parm + 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_AM1.parm + Bending parameter file : + /users/pk376/unres-git/unres/PARAM/theta_abinitio.parm + Rotamer parameter file : + /users/pk376/unres-git/unres/PARAM/rotamers_AM1_aura.10022007.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 2.5 build 303 + compiled Mon Jul 23 17:44:56 2012 + compiled by jal47@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -g -ip -w -CB + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + Start reading THETA_PDB + End reading THETA_PDB + +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: 0.20000 natural units + 9.78000 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 +Berendsen bath calculation + Temperature: 300.00000 + Coupling constant (tau): 1.00000 +Momenta will be reset at zero every 1000 steps +Velocities will be reset at random every 10000 steps + +============================== 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= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (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= 1.000000 (SC-SC) +WSCP= 1.233150 (SC-p) +WELEC= 0.844760 (p-p electr) +WVDWPP= 0.231730 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 0.629540 (bending) +WSCLOC= 0.105540 (SC local) +WTOR= 1.843160 (torsional) +WTORD= 1.265710 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.373570 (multi-body 3-rd order) +WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) +WTURN4= 0.646730 (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 +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 16 time before 5.859375000000000E-002 + NREP= 16 + i2rep 1 2 3 4 5 6 7 8 9 10 + 11 12 13 14 15 16 + i2set 1 1 1 1 1 1 1 1 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 + nupa 9: 10 +ndowna 9: 8 + nupa 10: 11 +ndowna 10: 9 + nupa 11: 12 +ndowna 11: 10 + nupa 12: 13 +ndowna 12: 11 + nupa 13: 14 +ndowna 13: 12 + nupa 14: 15 +ndowna 14: 13 + nupa 15: 16 +ndowna 15: 14 + nupa 16: +ndowna 16: 15 + 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: + 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018 + + + 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 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +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 0.000 180.000 180.000 +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 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 9.459849D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) +ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) +EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) +ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 2.064020D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.555350D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 2.541120D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 4.590562D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.724339D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 8.554124D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+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= 1.167531E+02 (total) + +Initial: + Kinetic energy 2.63515E+01 + potential energy 1.16753E+02 + total energy 1.43105E+02 + + maximum acceleration 4.85077E+00 + + Setup time 8.593750000000000E-002 +Velocities reset to random values, time 1999.80 +Velocities reset to random values, time 3999.80 +Velocities reset to random values, time 5999.80 +Velocities reset to random values, time 7999.80 +Velocities reset to random values, time 9999.80 +Velocities reset to random values, time 11999.80 +Velocities reset to random values, time 13999.80 +Velocities reset to random values, time 15999.80 +Velocities reset to random values, time 17999.80 +Velocities reset to random values, time 19999.80 + REMD synchro at 100000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 40.1953125000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 1.00000 1 +ACC 2 260.00000 1.00000 1 +ACC 3 270.00000 0.00000 1 +ACC 4 280.00000 1.00000 1 +ACC 5 290.00000 0.00000 1 +ACC 6 300.00000 1.00000 1 +ACC 7 310.00000 1.00000 1 +ACC 8 320.00000 0.00000 1 +ACC 9 330.00000 0.00000 1 +ACC 10 340.00000 0.00000 1 +ACC 11 350.00000 1.00000 1 +ACC 12 360.00000 1.00000 1 +ACC 13 370.00000 1.00000 1 +ACC 14 380.00000 0.00000 1 +ACC 15 390.00000 1.00000 1 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 21999.80 +Velocities reset to random values, time 23999.80 +Velocities reset to random values, time 25999.80 +Velocities reset to random values, time 27999.80 +Velocities reset to random values, time 29999.80 +Velocities reset to random values, time 31999.80 +Velocities reset to random values, time 33999.80 +Velocities reset to random values, time 35999.80 +Velocities reset to random values, time 37999.80 +Velocities reset to random values, time 39999.80 + REMD synchro at 200000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 82.0859375000000 0.000000000000000E+000 + REMD writing rst time= 0.000000000000000E+000 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.50000 2 +ACC 2 260.00000 1.00000 2 +ACC 3 270.00000 0.50000 2 +ACC 4 280.00000 1.00000 2 +ACC 5 290.00000 0.50000 2 +ACC 6 300.00000 1.00000 2 +ACC 7 310.00000 0.50000 2 +ACC 8 320.00000 0.00000 2 +ACC 9 330.00000 0.50000 2 +ACC 10 340.00000 0.00000 2 +ACC 11 350.00000 1.00000 2 +ACC 12 360.00000 1.00000 2 +ACC 13 370.00000 1.00000 2 +ACC 14 380.00000 0.50000 2 +ACC 15 390.00000 1.00000 2 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 +Velocities reset to random values, time 41999.80 +Velocities reset to random values, time 43999.80 +Velocities reset to random values, time 45999.80 +Velocities reset to random values, time 47999.80 +Velocities reset to random values, time 49999.80 +Velocities reset to random values, time 51999.80 +Velocities reset to random values, time 53999.80 +Velocities reset to random values, time 55999.80 +Velocities reset to random values, time 57999.80 +Velocities reset to random values, time 59999.80 + REMD synchro at 300000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 122.914062500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.33333 3 +ACC 2 260.00000 1.00000 3 +ACC 3 270.00000 0.66667 3 +ACC 4 280.00000 0.66667 3 +ACC 5 290.00000 0.66667 3 +ACC 6 300.00000 1.00000 3 +ACC 7 310.00000 0.33333 3 +ACC 8 320.00000 0.33333 3 +ACC 9 330.00000 0.33333 3 +ACC 10 340.00000 0.33333 3 +ACC 11 350.00000 1.00000 3 +ACC 12 360.00000 1.00000 3 +ACC 13 370.00000 1.00000 3 +ACC 14 380.00000 0.33333 3 +ACC 15 390.00000 1.00000 3 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 +Velocities reset to random values, time 61999.80 +Velocities reset to random values, time 63999.80 +Velocities reset to random values, time 65999.80 +Velocities reset to random values, time 67999.80 +Velocities reset to random values, time 69999.80 +Velocities reset to random values, time 71999.80 +Velocities reset to random values, time 73999.80 +Velocities reset to random values, time 75999.80 +Velocities reset to random values, time 77999.80 +Velocities reset to random values, time 79999.80 + REMD synchro at 400000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 164.542968750000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.25000 4 +ACC 2 260.00000 1.00000 4 +ACC 3 270.00000 0.50000 4 +ACC 4 280.00000 0.50000 4 +ACC 5 290.00000 0.75000 4 +ACC 6 300.00000 1.00000 4 +ACC 7 310.00000 0.50000 4 +ACC 8 320.00000 0.25000 4 +ACC 9 330.00000 0.25000 4 +ACC 10 340.00000 0.50000 4 +ACC 11 350.00000 1.00000 4 +ACC 12 360.00000 1.00000 4 +ACC 13 370.00000 0.75000 4 +ACC 14 380.00000 0.50000 4 +ACC 15 390.00000 1.00000 4 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 81999.80 +Velocities reset to random values, time 83999.80 +Velocities reset to random values, time 85999.80 +Velocities reset to random values, time 87999.80 +Velocities reset to random values, time 89999.80 +Velocities reset to random values, time 91999.80 +Velocities reset to random values, time 93999.80 +Velocities reset to random values, time 95999.80 +Velocities reset to random values, time 97999.80 +Velocities reset to random values, time 99999.80 + REMD synchro at 500000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 205.507812500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 1.171875000000000E-002 + NREP 16 +ACC 1 250.00000 0.40000 5 +ACC 2 260.00000 1.00000 5 +ACC 3 270.00000 0.40000 5 +ACC 4 280.00000 0.60000 5 +ACC 5 290.00000 0.60000 5 +ACC 6 300.00000 0.80000 5 +ACC 7 310.00000 0.60000 5 +ACC 8 320.00000 0.40000 5 +ACC 9 330.00000 0.40000 5 +ACC 10 340.00000 0.40000 5 +ACC 11 350.00000 1.00000 5 +ACC 12 360.00000 1.00000 5 +ACC 13 370.00000 0.80000 5 +ACC 14 380.00000 0.60000 5 +ACC 15 390.00000 1.00000 5 + REMD scatter time= 3.906250000000000E-003 + REMD exchange time= 1.953125000000000E-002 +Velocities reset to random values, time 101999.80 +Velocities reset to random values, time 103999.80 +Velocities reset to random values, time 105999.80 +Velocities reset to random values, time 107999.80 +Velocities reset to random values, time 109999.80 +Velocities reset to random values, time 111999.80 +Velocities reset to random values, time 113999.80 +Velocities reset to random values, time 115999.80 +Velocities reset to random values, time 117999.80 +Velocities reset to random values, time 119999.80 + REMD synchro at 600000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 246.343750000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.50000 6 +ACC 2 260.00000 0.83333 6 +ACC 3 270.00000 0.50000 6 +ACC 4 280.00000 0.66667 6 +ACC 5 290.00000 0.50000 6 +ACC 6 300.00000 0.66667 6 +ACC 7 310.00000 0.50000 6 +ACC 8 320.00000 0.50000 6 +ACC 9 330.00000 0.50000 6 +ACC 10 340.00000 0.50000 6 +ACC 11 350.00000 1.00000 6 +ACC 12 360.00000 0.83333 6 +ACC 13 370.00000 0.83333 6 +ACC 14 380.00000 0.50000 6 +ACC 15 390.00000 1.00000 6 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 121999.80 +Velocities reset to random values, time 123999.80 +Velocities reset to random values, time 125999.80 +Velocities reset to random values, time 127999.80 +Velocities reset to random values, time 129999.80 +Velocities reset to random values, time 131999.80 +Velocities reset to random values, time 133999.80 +Velocities reset to random values, time 135999.80 +Velocities reset to random values, time 137999.80 +Velocities reset to random values, time 139999.80 + REMD synchro at 700000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 287.054687500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 3.906250000000000E-003 + NREP 16 +ACC 1 250.00000 0.57143 7 +ACC 2 260.00000 0.71429 7 +ACC 3 270.00000 0.57143 7 +ACC 4 280.00000 0.71429 7 +ACC 5 290.00000 0.57143 7 +ACC 6 300.00000 0.57143 7 +ACC 7 310.00000 0.57143 7 +ACC 8 320.00000 0.42857 7 +ACC 9 330.00000 0.57143 7 +ACC 10 340.00000 0.57143 7 +ACC 11 350.00000 0.85714 7 +ACC 12 360.00000 0.85714 7 +ACC 13 370.00000 0.85714 7 +ACC 14 380.00000 0.57143 7 +ACC 15 390.00000 1.00000 7 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 141999.80 +Velocities reset to random values, time 143999.80 +Velocities reset to random values, time 145999.80 +Velocities reset to random values, time 147999.80 +Velocities reset to random values, time 149999.80 +Velocities reset to random values, time 151999.80 +Velocities reset to random values, time 153999.80 +Velocities reset to random values, time 155999.80 +Velocities reset to random values, time 157999.80 +Velocities reset to random values, time 159999.80 + REMD synchro at 800000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 327.578125000000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.62500 8 +ACC 2 260.00000 0.62500 8 +ACC 3 270.00000 0.50000 8 +ACC 4 280.00000 0.75000 8 +ACC 5 290.00000 0.50000 8 +ACC 6 300.00000 0.50000 8 +ACC 7 310.00000 0.62500 8 +ACC 8 320.00000 0.37500 8 +ACC 9 330.00000 0.62500 8 +ACC 10 340.00000 0.62500 8 +ACC 11 350.00000 0.75000 8 +ACC 12 360.00000 0.87500 8 +ACC 13 370.00000 0.87500 8 +ACC 14 380.00000 0.62500 8 +ACC 15 390.00000 1.00000 8 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 7.812500000000000E-003 +Velocities reset to random values, time 161999.80 +Velocities reset to random values, time 163999.80 +Velocities reset to random values, time 165999.80 +Velocities reset to random values, time 167999.80 +Velocities reset to random values, time 169999.80 +Velocities reset to random values, time 171999.80 +Velocities reset to random values, time 173999.80 +Velocities reset to random values, time 175999.80 +Velocities reset to random values, time 177999.80 +Velocities reset to random values, time 179999.80 + REMD synchro at 900000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + REMD gather times= 368.445312500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 + REMD writing traj time= 0.000000000000000E+000 + NREP 16 +ACC 1 250.00000 0.66667 9 +ACC 2 260.00000 0.66667 9 +ACC 3 270.00000 0.55556 9 +ACC 4 280.00000 0.66667 9 +ACC 5 290.00000 0.55556 9 +ACC 6 300.00000 0.44444 9 +ACC 7 310.00000 0.66667 9 +ACC 8 320.00000 0.33333 9 +ACC 9 330.00000 0.66667 9 +ACC 10 340.00000 0.66667 9 +ACC 11 350.00000 0.77778 9 +ACC 12 360.00000 0.77778 9 +ACC 13 370.00000 0.88889 9 +ACC 14 380.00000 0.66667 9 +ACC 15 390.00000 1.00000 9 + REMD scatter time= 0.000000000000000E+000 + REMD exchange time= 3.906250000000000E-003 +Velocities reset to random values, time 181999.80 +Velocities reset to random values, time 183999.80 +Velocities reset to random values, time 185999.80 +Velocities reset to random values, time 187999.80 +Velocities reset to random values, time 189999.80 +Velocities reset to random values, time 191999.80 +Velocities reset to random values, time 193999.80 +Velocities reset to random values, time 195999.80 +Velocities reset to random values, time 197999.80 +Velocities reset to random values, time 199999.80 + REMD synchro at 1000000 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + MIN ii_write= 1 + writing restart at the end of run + + +=================================== Timing =================================== + + MD calculations setup: 2.34375E-02 + Energy & gradient evaluation: 3.69984E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 4.09125E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 409.210937500000 sec