X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD.out_GB000;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD.out_GB000;h=0000000000000000000000000000000000000000;hp=cb865a260679e8e7b0005b5ef150a94b0bff7278;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD.out_GB000 b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD.out_GB000 deleted file mode 100644 index cb865a2..0000000 --- a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD.out_GB000 +++ /dev/null @@ -1,830 +0,0 @@ --------------------------------------------------------------------------------- - FILE ASSIGNMENT --------------------------------------------------------------------------------- - Input file : 1L2Y_MREMD.inp - Output file : 1L2Y_MREMD.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 2 2 2 2 2 2 - 2 2 2 2 2 2 - 2 2 2 2 - Total number of replicas 32 - -============================== 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 32 time before 1.562500000000000E-002 - NREP= 16 - i2rep 1 1 2 2 3 3 4 4 5 5 - 6 6 7 7 8 8 9 9 10 10 11 - 11 12 12 13 13 14 14 15 15 16 16 - i2set 1 1 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 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 2 - nupa 1: 3 4 -ndowna 1: - nupa 2: 3 4 -ndowna 2: - nupa 3: 5 6 -ndowna 3: 1 2 - nupa 4: 5 6 -ndowna 4: 1 2 - nupa 5: 7 8 -ndowna 5: 3 4 - nupa 6: 7 8 -ndowna 6: 3 4 - nupa 7: 9 10 -ndowna 7: 5 6 - nupa 8: 9 10 -ndowna 8: 5 6 - nupa 9: 11 12 -ndowna 9: 7 8 - nupa 10: 11 12 -ndowna 10: 7 8 - nupa 11: 13 14 -ndowna 11: 9 10 - nupa 12: 13 14 -ndowna 12: 9 10 - nupa 13: 15 16 -ndowna 13: 11 12 - nupa 14: 15 16 -ndowna 14: 11 12 - nupa 15: 17 18 -ndowna 15: 13 14 - nupa 16: 17 18 -ndowna 16: 13 14 - nupa 17: 19 20 -ndowna 17: 15 16 - nupa 18: 19 20 -ndowna 18: 15 16 - nupa 19: 21 22 -ndowna 19: 17 18 - nupa 20: 21 22 -ndowna 20: 17 18 - nupa 21: 23 24 -ndowna 21: 19 20 - nupa 22: 23 24 -ndowna 22: 19 20 - nupa 23: 25 26 -ndowna 23: 21 22 - nupa 24: 25 26 -ndowna 24: 21 22 - nupa 25: 27 28 -ndowna 25: 23 24 - nupa 26: 27 28 -ndowna 26: 23 24 - nupa 27: 29 30 -ndowna 27: 25 26 - nupa 28: 29 30 -ndowna 28: 25 26 - nupa 29: 31 32 -ndowna 29: 27 28 - nupa 30: 31 32 -ndowna 30: 27 28 - nupa 31: -ndowna 31: 29 30 - nupa 32: -ndowna 32: 29 30 - 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 1.953125000000000E-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 40.6640625000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 1.00000 2 -ACC 2 260.00000 0.50000 2 -ACC 3 270.00000 1.00000 2 -ACC 4 280.00000 1.00000 2 -ACC 5 290.00000 0.00000 2 -ACC 6 300.00000 1.00000 2 -ACC 7 310.00000 1.00000 2 -ACC 8 320.00000 0.00000 2 -ACC 9 330.00000 0.50000 2 -ACC 10 340.00000 0.50000 2 -ACC 11 350.00000 0.50000 2 -ACC 12 360.00000 0.50000 2 -ACC 13 370.00000 1.00000 2 -ACC 14 380.00000 1.00000 2 -ACC 15 390.00000 0.50000 2 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 81.3828125000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 1.00000 4 -ACC 2 260.00000 0.25000 4 -ACC 3 270.00000 0.75000 4 -ACC 4 280.00000 1.00000 4 -ACC 5 290.00000 0.25000 4 -ACC 6 300.00000 0.50000 4 -ACC 7 310.00000 0.75000 4 -ACC 8 320.00000 0.50000 4 -ACC 9 330.00000 0.75000 4 -ACC 10 340.00000 0.50000 4 -ACC 11 350.00000 0.75000 4 -ACC 12 360.00000 0.50000 4 -ACC 13 370.00000 0.75000 4 -ACC 14 380.00000 1.00000 4 -ACC 15 390.00000 0.75000 4 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 122.378906250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 1.00000 6 -ACC 2 260.00000 0.33333 6 -ACC 3 270.00000 0.83333 6 -ACC 4 280.00000 0.83333 6 -ACC 5 290.00000 0.33333 6 -ACC 6 300.00000 0.50000 6 -ACC 7 310.00000 0.66667 6 -ACC 8 320.00000 0.50000 6 -ACC 9 330.00000 0.66667 6 -ACC 10 340.00000 0.66667 6 -ACC 11 350.00000 0.83333 6 -ACC 12 360.00000 0.66667 6 -ACC 13 370.00000 0.66667 6 -ACC 14 380.00000 1.00000 6 -ACC 15 390.00000 0.66667 6 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 163.156250000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.87500 8 -ACC 2 260.00000 0.37500 8 -ACC 3 270.00000 0.75000 8 -ACC 4 280.00000 0.75000 8 -ACC 5 290.00000 0.50000 8 -ACC 6 300.00000 0.62500 8 -ACC 7 310.00000 0.62500 8 -ACC 8 320.00000 0.62500 8 -ACC 9 330.00000 0.62500 8 -ACC 10 340.00000 0.75000 8 -ACC 11 350.00000 0.75000 8 -ACC 12 360.00000 0.62500 8 -ACC 13 370.00000 0.75000 8 -ACC 14 380.00000 0.87500 8 -ACC 15 390.00000 0.75000 8 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 203.988281250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.70000 10 -ACC 2 260.00000 0.50000 10 -ACC 3 270.00000 0.60000 10 -ACC 4 280.00000 0.80000 10 -ACC 5 290.00000 0.60000 10 -ACC 6 300.00000 0.60000 10 -ACC 7 310.00000 0.70000 10 -ACC 8 320.00000 0.50000 10 -ACC 9 330.00000 0.60000 10 -ACC 10 340.00000 0.80000 10 -ACC 11 350.00000 0.70000 10 -ACC 12 360.00000 0.70000 10 -ACC 13 370.00000 0.80000 10 -ACC 14 380.00000 0.90000 10 -ACC 15 390.00000 0.80000 10 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 -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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 244.695312500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.75000 12 -ACC 2 260.00000 0.41667 12 -ACC 3 270.00000 0.66667 12 -ACC 4 280.00000 0.75000 12 -ACC 5 290.00000 0.66667 12 -ACC 6 300.00000 0.58333 12 -ACC 7 310.00000 0.75000 12 -ACC 8 320.00000 0.50000 12 -ACC 9 330.00000 0.50000 12 -ACC 10 340.00000 0.66667 12 -ACC 11 350.00000 0.75000 12 -ACC 12 360.00000 0.66667 12 -ACC 13 370.00000 0.83333 12 -ACC 14 380.00000 0.91667 12 -ACC 15 390.00000 0.83333 12 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 285.851562500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 7.812500000000000E-003 - NREP 16 -ACC 1 250.00000 0.78571 14 -ACC 2 260.00000 0.50000 14 -ACC 3 270.00000 0.64286 14 -ACC 4 280.00000 0.71429 14 -ACC 5 290.00000 0.71429 14 -ACC 6 300.00000 0.57143 14 -ACC 7 310.00000 0.71429 14 -ACC 8 320.00000 0.50000 14 -ACC 9 330.00000 0.50000 14 -ACC 10 340.00000 0.64286 14 -ACC 11 350.00000 0.78571 14 -ACC 12 360.00000 0.64286 14 -ACC 13 370.00000 0.85714 14 -ACC 14 380.00000 0.92857 14 -ACC 15 390.00000 0.71429 14 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 -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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 328.003906250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.81250 16 -ACC 2 260.00000 0.43750 16 -ACC 3 270.00000 0.68750 16 -ACC 4 280.00000 0.75000 16 -ACC 5 290.00000 0.62500 16 -ACC 6 300.00000 0.62500 16 -ACC 7 310.00000 0.62500 16 -ACC 8 320.00000 0.56250 16 -ACC 9 330.00000 0.43750 16 -ACC 10 340.00000 0.68750 16 -ACC 11 350.00000 0.75000 16 -ACC 12 360.00000 0.68750 16 -ACC 13 370.00000 0.87500 16 -ACC 14 380.00000 0.93750 16 -ACC 15 390.00000 0.75000 16 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 368.871093750000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.77778 18 -ACC 2 260.00000 0.38889 18 -ACC 3 270.00000 0.66667 18 -ACC 4 280.00000 0.66667 18 -ACC 5 290.00000 0.55556 18 -ACC 6 300.00000 0.61111 18 -ACC 7 310.00000 0.61111 18 -ACC 8 320.00000 0.61111 18 -ACC 9 330.00000 0.38889 18 -ACC 10 340.00000 0.72222 18 -ACC 11 350.00000 0.72222 18 -ACC 12 360.00000 0.72222 18 -ACC 13 370.00000 0.83333 18 -ACC 14 380.00000 0.88889 18 -ACC 15 390.00000 0.77778 18 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-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 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: 3.90625E-03 - Energy & gradient evaluation: 3.71664E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.10406E+02 - - -============================ End of MD calculation =========================== -CG processor 0 is finishing work. - Total wall clock time 410.425781250000 sec