X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2FLangevin%2Fff_gab%2F1L2Y_REMD.out_GB000;fp=examples%2Funres%2Fnew%2FREMD%2FLangevin%2Fff_gab%2F1L2Y_REMD.out_GB000;h=0000000000000000000000000000000000000000;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=38df490a37f591c833f2f3016f372cd850d3e6fb;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;p=unres.git diff --git a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.out_GB000 deleted file mode 100644 index 38df490..0000000 --- a/examples/unres/new/REMD/Langevin/ff_gab/1L2Y_REMD.out_GB000 +++ /dev/null @@ -1,1608 +0,0 @@ --------------------------------------------------------------------------------- - FILE ASSIGNMENT --------------------------------------------------------------------------------- - Input file : 1L2Y_REMD.inp - Output file : 1L2Y_REMD.out_GB000 - - Sidechain potential file : - /users/czarek/UNRES/export_v3/PARAM/scinter_GB.parm - SCp potential file : /users/czarek/UNRES/export_v3/PARAM/scp.parm - Electrostatic potential file : - /users/czarek/UNRES/export_v3/PARAM/electr_631Gdp.parm - Cumulant coefficient file : - /users/czarek/UNRES/export_v3/PARAM/fourier_opt.parm.1igd_hc_iter3_3 - Torsional parameter file : - /users/czarek/UNRES/export_v3/PARAM/torsion_631Gdp.parm - Double torsional parameter file : - /users/czarek/UNRES/export_v3/PARAM/torsion_double_631Gdp.parm - SCCOR parameter file : /users/czarek/UNRES/export_v3/PARAM/rotcorr_AM1.parm - Bond & inertia constant file : /users/czarek/UNRES/export_v3/PARAM/bond.parm - Bending parameter file : - /users/czarek/UNRES/export_v3/PARAM/thetaml.5parm - Rotamer parameter file : - /users/czarek/UNRES/export_v3/PARAM/scgauss.parm - Threading database : - /users/czarek/UNRES/export_v3/PARAM/patterns.cart --------------------------------------------------------------------------------- -******************************************************************************** -United-residue force field calculation - parallel job. -******************************************************************************** - ### LAST MODIFIED 04/08/11 11:00AM by czarek - ++++ Compile info ++++ - Version 2.5 build 36 - compiled Thu Dec 1 05:12:23 2011 - compiled by czarek@matrix.chem.cornell.edu - OS name: Linux - OS release: 2.6.34.8-68.fc13.x86_64 - OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 - flags: - CPPFLAGS = -DCRYST_BOND -DCRYST_THETA -DCRYST_S... - INSTALL_DIR = /users/software/mpich-1.2.7p1_int... - FC= ifort - OPT = -O3 -ip -w - 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 ... - BIN = ../bin/unres_120111_mpich1_oldparm.exe - LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... - ARCH = LINUX - PP = /lib/cpp -P - object = unres.o arcos.o cartprint.o chainbuild... - ++++ 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= -3059742 - ran_num 0.273754117333397 -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 - -Langevin dynamics calculation with direct integration of Langevin equations - - Temperature: 300.00000 - Viscosity of the solvent: 0.89040 - Radius of solvent molecule: 1.40000 - Scaling factor of the friction forces: 0.02000 - Eta of the solvent in natural units: 49.27846 - -Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites - - p 5.00 6.30764 6.13033 - CYS 5.00 6.30764 6.13033 - MET 6.20 7.49033 6.68037 - PHE 6.80 8.08167 6.93906 - ILE 6.20 7.49033 6.68037 - LEU 6.30 7.58888 6.72418 - VAL 5.80 7.09610 6.50220 - TRP 7.20 8.47589 7.10629 - TYR 6.90 8.18022 6.98124 - ALA 4.60 5.91342 5.93567 - GLY 3.80 5.12496 5.52580 - THR 5.60 6.89898 6.41125 - SER 4.80 6.11053 6.03378 - GLN 6.10 7.39177 6.63628 - ASN 5.70 6.99754 6.45688 - GLU 6.10 7.39177 6.63628 - ASP 5.60 6.89898 6.41125 - HIS 6.20 7.49033 6.68037 - ARG 6.80 8.08167 6.93906 - LYS 6.30 7.58888 6.72418 - PRO 5.60 6.89898 6.41125 - -============================== 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 -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 1.562500000000000E-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 0.12886 0.05495 0.00594 0.00000 0.00000 0.00000 - 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 -0.15678 -0.01140 -0.13996 -0.01907 -0.05287 -0.09020 - 3 0.13945 0.00982 0.14258 -0.00794 -0.01506 0.13649 - 4 0.08867 0.20048 -0.00070 -0.12014 0.00095 -0.12042 - 5 -0.26468 -0.26163 -0.04016 -0.18982 -0.08866 0.05577 - 6 0.02379 -0.08578 0.00111 0.01956 0.02164 0.06186 - 7 0.12819 0.09785 0.10098 0.02754 0.11147 0.13591 - 8 -0.14509 0.04829 -0.04514 -0.08097 -0.05546 0.05046 - 9 0.00076 -0.06136 -0.11724 0.10533 -0.04728 -0.13041 - 10 0.26677 -0.07152 0.11926 0.06679 0.00076 0.10353 - 11 -0.37573 0.13788 -0.01625 0.00000 0.00000 0.00000 - 12 0.25693 -0.01210 0.07525 0.00000 0.00000 0.00000 - 13 -0.30693 0.08532 -0.09866 -0.02731 0.02783 -0.12092 - 14 0.37412 0.00837 -0.02785 0.22008 -0.17506 -0.02567 - 15 -0.12997 -0.03897 0.10342 -0.05840 -0.13283 -0.09576 - 16 -0.10187 -0.01487 0.01414 0.00000 0.00000 0.00000 - 17 0.07953 -0.04324 0.04216 0.02274 -0.12698 -0.03734 - 18 -0.15697 -0.13183 -0.12179 0.12163 -0.01552 -0.05818 - 19 0.12232 0.08896 -0.00534 0.01069 0.09294 -0.02183 - 20 -0.07573 -0.15222 0.15039 0.06752 -0.08884 -0.20281 - 21 0.00000 0.00000 0.00000 0.05227 0.09999 -0.05798 - 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Calling the zero-angular momentum subroutine - vcm right after adjustment: - -1.398625787343875E-017 -2.031580523222126E-017 -5.717010517610002E-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= 1.352790D+00 (SC-SC) -EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) -EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p) -EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) -ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) -EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) -ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) -ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional) -ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional) -EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -4.501075E+00 WEIGHT= 5.672548D-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= 1.970561D-01 (electrostatic-local) -ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order) -ETURN4= 9.498513E+00 WEIGHT= 8.760064D-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= 2.138049E+01 (total) - -Initial: - Kinetic energy 2.17187E+01 - potential energy 2.13805E+01 - total energy 4.30992E+01 - - maximum acceleration 9.38160E-01 - - Setup time 2.343750000000000E-002 - 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= 35.6445312500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - REMD exchange temp,ene - 1 250.00000 -47.72112 - -45.28467 36.49890 -55.69137 -38.10953 0.00000 0.00000 - -0.39474 11.47348 -4.11253 0.00000 -27.63380 66.59361 - 6.20586 -0.96646 0.00000 -34.34480 14.12708 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 260.00000 -51.21402 - -41.92903 43.27258 -75.17740 -53.97091 0.00000 0.00000 - -4.96593 13.30304 -2.14006 0.00000 -35.61128 75.49043 - 8.00258 0.52171 0.00000 -29.73406 14.16146 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 270.00000 -39.06015 - -44.03371 39.50961 -73.72884 -51.25994 0.00000 0.00000 - 5.17982 14.13072 -3.95916 0.00000 -30.47553 65.22951 - 8.19769 0.01388 0.00000 -16.99110 24.08166 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 280.00000 -47.29872 - -44.18968 39.02600 -67.82983 -49.98829 0.00000 0.00000 - 0.66424 14.30977 -5.01908 0.00000 -28.93974 68.82341 - 7.74557 -0.80729 0.00000 -30.21227 13.21175 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 290.00000 -46.58529 - -43.03197 39.90474 -73.86583 -52.46260 0.00000 0.00000 - -3.15353 15.21754 -7.59320 0.00000 -31.52301 64.07322 - 5.10205 1.45082 0.00000 -23.90761 20.63711 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 300.00000 -44.28424 - -42.66558 42.55606 -80.29526 -58.94761 0.00000 0.00000 - -3.54503 17.31949 -2.25355 0.00000 -33.34445 82.34579 - 7.66096 -0.84157 0.00000 -30.24980 15.32784 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 310.00000 -47.79395 - -43.26278 40.02820 -73.79692 -52.60533 0.00000 0.00000 - -4.05692 14.97057 -1.36656 0.00000 -34.25422 77.30936 - 7.79054 1.79154 0.00000 -30.08318 9.00636 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 320.00000 -31.29257 - -35.77407 33.79856 -57.21373 -39.04777 0.00000 0.00000 - -0.53189 10.28261 -3.87058 0.00000 -34.29071 81.06284 - 6.39669 2.44805 0.00000 -34.35783 17.53061 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 330.00000 -31.56096 - -42.67189 27.04914 -38.27185 -23.94040 0.00000 0.00000 - 6.55607 7.53480 1.82857 0.00000 -27.86359 102.37634 - 3.38610 -1.35624 0.00000 -28.40438 17.87778 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 340.00000 -16.44986 - -39.00627 27.30433 -43.39420 -29.53701 0.00000 0.00000 - 0.09902 11.02282 -3.15416 0.00000 -31.16194 71.13221 - 4.29584 0.53845 0.00000 -32.08956 35.85824 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 350.00000 -21.49026 - -36.25163 23.06622 -37.42469 -25.75027 0.00000 0.00000 - -1.18142 9.83188 -0.15634 0.00000 -26.45039 72.25645 - 5.05833 0.99601 0.00000 -29.26346 20.97726 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 360.00000 -23.59922 - -31.49580 24.08799 -35.88102 -22.69463 0.00000 0.00000 - 6.06181 8.92983 2.53620 0.00000 -28.20599 78.59084 - 3.69922 -0.06874 0.00000 -21.74070 11.64028 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 370.00000 -19.95582 - -31.20616 18.81099 -23.11645 -15.47964 0.00000 0.00000 - -0.41301 5.06699 -2.16739 0.00000 -31.63237 69.02417 - 8.56737 0.22580 0.00000 -26.01202 18.07756 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 380.00000 -5.02147 - -27.23107 16.96553 -18.39200 -9.65125 0.00000 0.00000 - 3.42972 5.78812 3.06388 0.00000 -21.15766 84.65644 - 4.45262 -2.75294 0.00000 -23.90508 18.50996 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 390.00000 -13.32334 - -28.91120 13.54622 -9.60239 -6.50429 0.00000 0.00000 - 8.60496 4.10844 5.01705 0.00000 -20.72392 106.28163 - 1.41880 -1.67317 0.00000 -18.89898 12.01652 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 400.00000 -22.57457 - -32.22012 19.11866 -19.61685 -14.33612 0.00000 0.00000 - 13.63742 5.34706 4.84508 0.00000 -21.58873 64.48186 - 1.77180 -1.12441 0.00000 -27.24399 11.71417 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 9 nupa(0,i) 1 - i 10 nupa(0,i) 1 - i 10 nupa(0,i) 1 - i 10 nupa(0,i) 1 - i 10 nupa(0,i) 1 - i 14 nupa(0,i) 1 - i 14 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 1.00000 1 -ACC 2 260.00000 1.00000 1 -ACC 3 270.00000 1.00000 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 1.00000 1 -ACC 8 320.00000 0.00000 1 -ACC 9 330.00000 0.00000 1 -ACC 10 340.00000 1.00000 1 -ACC 11 350.00000 1.00000 1 -ACC 12 360.00000 1.00000 1 -ACC 13 370.00000 0.00000 1 -ACC 14 380.00000 1.00000 1 -ACC 15 390.00000 1.00000 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 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 72.9882812500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - REMD exchange temp,ene - 1 320.00000 -36.09026 - -35.57380 30.12143 -58.02354 -40.96965 0.00000 0.00000 - -0.18858 14.34337 -3.13612 0.00000 -31.57124 52.45834 - 7.44949 0.26982 0.00000 -24.92748 14.47054 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 250.00000 -70.88157 - -48.37331 56.69413 -105.72916 -80.68222 0.00000 0.00000 - -5.11453 17.75485 -1.78070 0.00000 -32.56096 55.83646 - 8.60584 0.07982 0.00000 -24.14402 11.91265 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 260.00000 -55.11716 - -42.34618 49.67494 -97.60782 -72.00674 0.00000 0.00000 - 0.33982 18.69638 -3.55492 0.00000 -32.23302 64.03553 - 8.82407 0.74522 0.00000 -13.00850 11.28532 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 270.00000 -64.25461 - -45.50387 49.09878 -95.70267 -68.70334 0.00000 0.00000 - -4.16316 18.81725 -3.03839 0.00000 -35.10980 71.33619 - 8.05653 -0.99205 0.00000 -18.10727 9.89360 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 280.00000 -52.82239 - -41.39844 47.27315 -91.47558 -64.58239 0.00000 0.00000 - -6.47974 17.21561 -7.90235 0.00000 -31.18298 66.78096 - 5.87662 1.66316 0.00000 -15.87925 14.54892 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 290.00000 -41.98239 - -43.12143 31.03464 -52.27353 -34.34925 0.00000 0.00000 - 2.38617 12.52422 -0.46823 0.00000 -30.62821 76.53731 - 5.75685 -0.67517 0.00000 -34.44475 14.49469 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 300.00000 -46.31214 - -42.21357 33.71481 -59.99837 -41.92200 0.00000 0.00000 - 1.41786 12.81988 -2.38025 0.00000 -31.27397 60.92427 - 7.26448 0.72467 0.00000 -29.07343 11.15042 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 310.00000 -44.79801 - -42.15726 30.18170 -46.62046 -31.01245 0.00000 0.00000 - 4.74952 9.98911 -0.78774 0.00000 -32.51366 58.85390 - 5.59490 -0.37061 0.00000 -33.69672 13.80485 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 330.00000 -34.70939 - -40.51613 27.19232 -37.74725 -25.84051 0.00000 0.00000 - 9.47325 9.03988 2.43770 0.00000 -33.28557 91.79806 - 4.57764 -0.90151 0.00000 -33.82775 14.62540 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 370.00000 -26.30625 - -41.70080 20.48121 -16.90059 -11.74205 0.00000 0.00000 - 5.26049 3.83644 6.15542 0.00000 -23.91046 71.55014 - 2.81148 -0.50637 0.00000 -30.00677 17.94379 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 340.00000 -40.78031 - -43.15077 28.26059 -35.90101 -24.14173 0.00000 0.00000 - 4.36359 5.23604 1.66117 0.00000 -31.34424 68.48367 - 8.82840 0.44039 0.00000 -37.66141 7.29591 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 350.00000 -17.94916 - -33.95115 24.92936 -31.57584 -22.58865 0.00000 0.00000 - -1.23087 7.84184 -1.74040 0.00000 -26.82314 94.32330 - 3.76986 1.26558 0.00000 -32.61345 16.31654 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 360.00000 -14.21735 - -31.17071 17.86679 -17.60386 -10.27389 0.00000 0.00000 - 0.11432 4.22986 1.40886 0.00000 -26.96916 94.10584 - 4.20149 -0.87487 0.00000 -23.95475 19.20924 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 400.00000 -6.08416 - -28.48365 13.68646 -11.75754 -6.35851 0.00000 0.00000 - 4.87744 5.94721 2.89178 0.00000 -22.15588 86.98359 - 4.54728 -0.80155 0.00000 -20.65987 18.00369 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 380.00000 4.51641 - -21.03927 13.40438 -6.26758 -3.64605 0.00000 0.00000 - 4.94083 4.41851 4.32079 0.00000 -25.04874 94.96405 - 2.20402 -0.70703 0.00000 -17.56263 21.18941 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 390.00000 -13.74244 - -39.83443 25.17892 -31.76761 -20.57477 0.00000 0.00000 - 2.84606 5.83074 3.66552 0.00000 -20.84524 86.92463 - 2.46470 2.18616 0.00000 -33.63010 22.39828 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 2 - i 2 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 9 nupa(0,i) 1 - i 9 nupa(0,i) 1 - i 12 nupa(0,i) 1 - i 12 nupa(0,i) 1 - i 12 nupa(0,i) 1 - i 15 nupa(0,i) 1 - i 15 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 0.50000 2 -ACC 2 260.00000 1.00000 2 -ACC 3 270.00000 1.00000 2 -ACC 4 280.00000 0.50000 2 -ACC 5 290.00000 1.00000 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 1.00000 2 -ACC 12 360.00000 1.00000 2 -ACC 13 370.00000 0.00000 2 -ACC 14 380.00000 1.00000 2 -ACC 15 390.00000 1.00000 2 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - 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= 111.316406250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - REMD exchange temp,ene - 1 310.00000 -39.24211 - -39.43016 27.98494 -47.40913 -31.59799 0.00000 0.00000 - -3.19939 11.69099 -6.18331 0.00000 -32.86392 85.25792 - 4.76914 2.84134 0.00000 -33.15652 14.59360 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 250.00000 -65.59230 - -41.86304 53.26537 -106.31719 -79.30779 0.00000 0.00000 - -7.90163 19.17148 -4.30680 0.00000 -32.00657 74.27941 - 8.41001 0.60678 0.00000 -14.64087 8.08146 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 280.00000 -49.69058 - -41.42689 45.20250 -94.38876 -70.60143 0.00000 0.00000 - -2.78132 18.68136 0.14037 0.00000 -32.18680 63.00085 - 9.20751 -2.71424 0.00000 15.86188 15.46655 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 260.00000 -59.66430 - -44.20330 57.19185 -121.30786 -90.40673 0.00000 0.00000 - -5.45616 19.89415 -1.04643 0.00000 -28.18714 72.16162 - 9.03949 -0.45385 0.00000 18.13918 14.70931 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 270.00000 -47.63871 - -40.70139 41.06028 -77.61710 -54.53754 0.00000 0.00000 - -4.42236 16.66473 -5.33257 0.00000 -33.01997 83.97260 - 5.99339 1.32656 0.00000 -25.68744 14.34899 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 320.00000 -26.41888 - -29.83890 25.49355 -40.27917 -25.61923 0.00000 0.00000 - -0.71990 8.65763 -3.54314 0.00000 -30.64698 54.90424 - 3.86954 3.25548 0.00000 -30.24653 16.64158 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 290.00000 -45.77582 - -42.78902 35.18351 -67.87050 -48.09066 0.00000 0.00000 - 0.89375 14.05019 -2.34454 0.00000 -30.54458 84.57223 - 8.53939 -1.59769 0.00000 -11.07288 12.03606 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 300.00000 -46.47145 - -41.57072 31.33748 -49.52933 -33.47829 0.00000 0.00000 - -1.66029 11.39151 -0.73576 0.00000 -28.73175 61.09639 - 3.82580 -0.02112 0.00000 -24.49838 9.17040 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 340.00000 -18.74294 - -34.62648 22.98095 -33.01375 -21.77907 0.00000 0.00000 - 8.50544 9.59388 5.60049 0.00000 -30.02606 128.34261 - 3.63645 -1.80783 0.00000 -29.84613 15.20624 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 360.00000 -7.40614 - -37.04607 19.73609 -18.28432 -12.24547 0.00000 0.00000 - 10.34254 5.72812 6.02645 0.00000 -21.78500 83.60590 - 3.84138 -4.34078 0.00000 -28.06237 27.85848 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 330.00000 -13.24481 - -37.97116 24.53873 -30.73381 -19.69913 0.00000 0.00000 - 4.90462 5.92363 0.11855 0.00000 -26.48587 145.70203 - 4.56305 0.35277 0.00000 -33.79883 18.31325 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 370.00000 -12.27971 - -33.24525 22.32395 -26.41466 -16.97034 0.00000 0.00000 - 6.01354 3.42487 2.44538 0.00000 -26.86842 130.89486 - 3.43825 1.08228 0.00000 -29.17340 17.39505 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 350.00000 -27.39640 - -36.12901 23.97917 -35.15390 -23.26830 0.00000 0.00000 - 4.67851 8.94961 0.75389 0.00000 -26.57944 69.86682 - 4.57740 -1.03546 0.00000 -29.04757 15.16725 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 390.00000 -15.51313 - -33.06794 16.98711 -17.46081 -11.04691 0.00000 0.00000 - 5.39802 3.99045 4.05883 0.00000 -20.40801 62.04349 - 3.52281 -1.61725 0.00000 -24.10480 20.30483 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 400.00000 -13.49620 - -27.64723 10.88102 -7.84761 -4.48975 0.00000 0.00000 - 7.37756 3.07752 4.02718 0.00000 -22.00708 83.67112 - 2.44194 -1.01385 0.00000 -16.00688 17.12660 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 380.00000 3.64522 - -28.16321 17.88617 -18.90892 -10.91707 0.00000 0.00000 - -0.40039 5.75101 2.91668 0.00000 -25.98969 85.83876 - 4.30650 0.94845 0.00000 -26.23261 29.93059 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 2 - i 2 nupa(0,i) 1 - i 2 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 16 nupa(0,i) 1 - i 16 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 0.66667 3 -ACC 2 260.00000 0.66667 3 -ACC 3 270.00000 1.00000 3 -ACC 4 280.00000 0.66667 3 -ACC 5 290.00000 1.00000 3 -ACC 6 300.00000 0.66667 3 -ACC 7 310.00000 1.00000 3 -ACC 8 320.00000 0.00000 3 -ACC 9 330.00000 0.66667 3 -ACC 10 340.00000 0.66667 3 -ACC 11 350.00000 1.00000 3 -ACC 12 360.00000 1.00000 3 -ACC 13 370.00000 0.00000 3 -ACC 14 380.00000 1.00000 3 -ACC 15 390.00000 1.00000 3 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - 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= 148.046875000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - REMD exchange temp,ene - 1 320.00000 -33.32207 - -43.78033 36.24307 -61.80857 -45.04384 0.00000 0.00000 - 1.29290 14.40348 -0.70201 0.00000 -26.58513 70.66385 - 6.24324 -0.53137 0.00000 -30.35816 16.40366 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 260.00000 -60.28110 - -48.81073 48.09340 -93.55294 -69.83329 0.00000 0.00000 - -0.93210 17.59150 -5.01886 0.00000 -30.22021 89.09698 - 8.75113 0.05498 0.00000 -14.40434 11.93969 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 270.00000 -53.12899 - -39.15087 49.10421 -105.82645 -77.04005 0.00000 0.00000 - 0.20078 19.61625 -3.59812 0.00000 -29.24808 46.52780 - 12.02585 -1.82099 0.00000 6.26081 10.20899 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 250.00000 -67.82835 - -41.78486 58.67123 -122.67452 -89.00559 0.00000 0.00000 - -5.37302 17.88663 -6.43421 0.00000 -28.86118 52.11190 - 9.34784 1.40227 0.00000 8.84744 13.49170 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 300.00000 -40.82416 - -44.32184 33.19045 -44.85445 -28.27598 0.00000 0.00000 - 4.69344 9.85075 -3.88664 0.00000 -27.50034 78.05985 - 4.42273 0.32579 0.00000 -32.33312 8.68015 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 310.00000 -37.22735 - -39.73529 27.91504 -41.05399 -26.90996 0.00000 0.00000 - -0.01510 8.39663 -2.33934 0.00000 -30.68314 93.37603 - 4.17346 0.20052 0.00000 -27.38247 13.91891 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 280.00000 -52.03459 - -41.97902 34.06070 -61.09087 -44.33822 0.00000 0.00000 - 2.32346 12.42302 -1.62584 0.00000 -29.43502 50.05359 - 6.72925 -1.32153 0.00000 -19.63644 11.63958 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 290.00000 -43.01978 - -41.93767 35.46829 -65.62386 -48.08425 0.00000 0.00000 - 1.44521 14.00541 -3.46566 0.00000 -27.89956 67.09850 - 7.48444 -0.19662 0.00000 -26.72069 13.76994 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 330.00000 -37.22007 - -46.92153 24.35775 -29.63468 -18.72919 0.00000 0.00000 - 1.92841 6.59071 2.88784 0.00000 -28.62588 64.58733 - 4.58777 -0.35093 0.00000 -30.04103 19.73482 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 350.00000 -17.21010 - -32.85186 17.25994 -20.35113 -12.41558 0.00000 0.00000 - 4.86122 6.44065 3.02021 0.00000 -28.66755 81.07511 - 2.36898 0.69600 0.00000 -25.41113 23.13030 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 370.00000 -16.29611 - -37.98408 24.92962 -37.10986 -22.12604 0.00000 0.00000 - 5.55178 9.39783 2.64289 0.00000 -26.02877 59.45596 - 6.49546 -0.59710 0.00000 -22.44724 22.82502 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 360.00000 -8.34890 - -28.24829 19.16684 -22.88570 -14.51931 0.00000 0.00000 - 6.45801 5.84816 2.23918 0.00000 -26.84159 112.21634 - 4.95674 0.29825 0.00000 -25.24437 14.70455 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 340.00000 -20.74267 - -36.02456 25.02826 -36.09360 -23.94926 0.00000 0.00000 - -0.67315 7.64965 -1.06001 0.00000 -33.40257 94.11565 - 7.75705 0.16025 0.00000 -29.38466 21.09135 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 380.00000 -13.35805 - -30.83822 25.40645 -37.60224 -24.23862 0.00000 0.00000 - 1.94550 9.30819 1.26901 0.00000 -21.98505 76.86640 - 4.64099 -1.77883 0.00000 -32.91453 15.19330 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 390.00000 -10.57066 - -30.78995 21.11210 -26.22946 -14.99758 0.00000 0.00000 - 3.54625 8.26257 3.60538 0.00000 -24.94586 104.10098 - 3.41418 0.34044 0.00000 -28.13352 14.20081 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 400.00000 4.67315 - -24.88181 13.51934 -9.02630 -4.36188 0.00000 0.00000 - 13.53701 4.50214 3.13020 0.00000 -19.96293 108.47750 - 2.51575 -1.08898 0.00000 -16.44025 19.81379 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 4 - i 4 nupa(0,i) 1 - i 2 nupa(0,i) 1 - i 2 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 9 nupa(0,i) 1 - i 9 nupa(0,i) 1 - i 10 nupa(0,i) 1 - i 10 nupa(0,i) 1 - i 10 nupa(0,i) 1 - i 10 nupa(0,i) 1 - i 10 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 0.50000 4 -ACC 2 260.00000 0.75000 4 -ACC 3 270.00000 0.75000 4 -ACC 4 280.00000 0.75000 4 -ACC 5 290.00000 0.75000 4 -ACC 6 300.00000 0.75000 4 -ACC 7 310.00000 1.00000 4 -ACC 8 320.00000 0.00000 4 -ACC 9 330.00000 0.75000 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 0.25000 4 -ACC 14 380.00000 1.00000 4 -ACC 15 390.00000 1.00000 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 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 184.902343750000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - REMD exchange temp,ene - 1 310.00000 -22.95287 - -37.84036 31.11192 -56.04894 -40.93099 0.00000 0.00000 - 4.43499 14.22469 0.30094 0.00000 -32.32954 66.71617 - 9.42706 -1.77200 0.00000 -34.12508 24.66176 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 270.00000 -60.40464 - -40.45816 49.92260 -106.34886 -78.79906 0.00000 0.00000 - -7.29181 19.52764 -2.12792 0.00000 -33.85381 73.50910 - 9.34126 -0.05628 0.00000 2.52665 8.90691 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 260.00000 -49.59287 - -43.62665 53.78242 -111.96135 -83.56831 0.00000 0.00000 - -0.28055 20.63014 -3.95672 0.00000 -27.58141 60.46984 - 9.07713 -1.66288 0.00000 23.38277 21.17032 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 250.00000 -59.91067 - -43.59519 63.92255 -134.40879 -98.46938 0.00000 0.00000 - -7.29141 19.55003 -8.77481 0.00000 -19.52444 73.89718 - 8.36062 1.05986 0.00000 41.31443 14.23143 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 320.00000 -26.92779 - -34.99024 33.78621 -57.85594 -37.60531 0.00000 0.00000 - -5.09147 12.12786 -3.55265 0.00000 -30.24517 94.52995 - 5.44977 0.92001 0.00000 -25.25128 14.55689 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 300.00000 -40.46581 - -43.32357 42.74727 -80.55608 -60.72142 0.00000 0.00000 - 0.95775 17.17315 -2.01612 0.00000 -33.87851 85.10705 - 8.70482 0.07530 0.00000 -20.49048 15.58294 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 290.00000 -45.64814 - -42.93956 32.58962 -55.72545 -36.67552 0.00000 0.00000 - 4.02899 11.42389 -2.67572 0.00000 -33.76195 64.04015 - 6.12643 2.43149 0.00000 -27.47976 13.87960 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 280.00000 -48.94857 - -44.67611 47.97446 -91.67703 -66.74920 0.00000 0.00000 - -2.88460 18.71016 -4.41357 0.00000 -33.65829 93.46131 - 7.63654 -0.14951 0.00000 -8.17336 13.99605 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 340.00000 -24.20072 - -42.34942 27.61121 -41.44962 -29.73056 0.00000 0.00000 - 2.43399 9.90477 1.73588 0.00000 -29.15541 90.04918 - 6.54119 -0.34608 0.00000 -30.25547 21.27056 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 400.00000 -5.00110 - -21.46598 11.26011 -5.49735 -2.73819 0.00000 0.00000 - 10.20192 2.50576 5.74364 0.00000 -21.25952 97.99785 - -0.18277 -1.57884 0.00000 -15.08576 16.19095 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 360.00000 -19.76051 - -30.74974 17.25420 -19.51401 -12.35869 0.00000 0.00000 - 1.15473 4.60011 3.63612 0.00000 -24.74180 86.07590 - 5.13682 -1.12147 0.00000 -26.33678 12.00541 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 350.00000 -23.53171 - -36.84224 25.97535 -36.22958 -22.84578 0.00000 0.00000 - 1.87174 8.74918 0.25154 0.00000 -26.92866 69.93576 - 3.74620 -0.62302 0.00000 -32.84098 20.01648 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 330.00000 -19.08322 - -34.63109 22.02880 -25.94498 -15.81873 0.00000 0.00000 - 4.34688 6.05709 1.64904 0.00000 -23.62877 60.44533 - 5.11610 -2.55393 0.00000 -31.98614 19.82215 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 370.00000 -22.48789 - -36.82832 21.03139 -21.20493 -12.84048 0.00000 0.00000 - 1.62628 5.65011 3.39300 0.00000 -27.85725 69.75333 - 3.24569 -0.84488 0.00000 -28.93421 20.82531 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 380.00000 -13.07844 - -33.35002 21.76398 -28.79411 -17.82894 0.00000 0.00000 - 5.62967 7.15664 2.79481 0.00000 -23.15512 69.81190 - 4.13867 -1.06239 0.00000 -23.79723 20.91093 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 390.00000 5.04340 - -21.53189 14.65297 -10.94897 -6.26161 0.00000 0.00000 - 12.64140 4.48583 4.17256 0.00000 -15.11365 67.69753 - 2.59445 -2.35670 0.00000 -21.26950 17.75922 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 4 - i 4 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 8 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 13 nupa(0,i) 1 - i 13 nupa(0,i) 1 - i 13 nupa(0,i) 1 - i 13 nupa(0,i) 1 - i 13 nupa(0,i) 1 - i 13 nupa(0,i) 1 - i 13 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 0.40000 5 -ACC 2 260.00000 0.80000 5 -ACC 3 270.00000 0.60000 5 -ACC 4 280.00000 0.60000 5 -ACC 5 290.00000 0.80000 5 -ACC 6 300.00000 0.60000 5 -ACC 7 310.00000 1.00000 5 -ACC 8 320.00000 0.00000 5 -ACC 9 330.00000 0.80000 5 -ACC 10 340.00000 0.60000 5 -ACC 11 350.00000 1.00000 5 -ACC 12 360.00000 1.00000 5 -ACC 13 370.00000 0.40000 5 -ACC 14 380.00000 1.00000 5 -ACC 15 390.00000 0.80000 5 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - 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= 223.453125000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 7.812500000000000E-003 - REMD exchange temp,ene - 1 320.00000 -29.48477 - -36.52666 31.94333 -61.22262 -44.09779 0.00000 0.00000 - 2.37741 14.11744 -3.80325 0.00000 -31.72708 80.83570 - 7.01537 0.19329 0.00000 -27.05699 19.91128 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 260.00000 -54.26223 - -46.96860 50.10074 -98.25793 -72.75355 0.00000 0.00000 - -4.58176 18.28506 -6.08678 0.00000 -29.85893 81.37371 - 8.58771 0.84902 0.00000 -34.39823 19.73499 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 270.00000 -52.97749 - -46.10165 42.04555 -79.17813 -57.65507 0.00000 0.00000 - 0.21906 16.35009 -2.98889 0.00000 -29.56936 65.00011 - 7.35726 -0.82398 0.00000 -25.26260 15.49073 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 250.00000 -56.91604 - -49.45542 59.41398 -117.78642 -85.80870 0.00000 0.00000 - -5.15665 20.44757 -1.23662 0.00000 -32.83238 82.25546 - 8.97273 0.43862 0.00000 21.99849 18.78316 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 310.00000 -30.31740 - -40.42527 25.86496 -36.16179 -24.93121 0.00000 0.00000 - 0.49238 9.31588 -0.82691 0.00000 -30.78222 70.50821 - 3.19817 0.40274 0.00000 -31.65778 24.22747 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 290.00000 -32.02804 - -35.90065 36.98446 -73.56563 -53.48945 0.00000 0.00000 - -1.34140 16.44279 -4.98472 0.00000 -31.29515 91.18206 - 5.85931 1.12318 0.00000 -26.71063 20.79180 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 300.00000 -26.29053 - -31.76069 24.60316 -39.66943 -25.53503 0.00000 0.00000 - 2.22108 9.04003 -1.18656 0.00000 -28.92052 82.06419 - 6.98241 -0.17639 0.00000 -25.90128 10.93265 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 280.00000 -46.99474 - -39.87279 43.21948 -87.50633 -65.85565 0.00000 0.00000 - -0.79862 17.33690 -0.92139 0.00000 -33.93619 102.97589 - 9.43469 -2.08056 0.00000 -3.49661 10.82034 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 330.00000 -27.60859 - -40.35113 22.53113 -26.67770 -18.09045 0.00000 0.00000 - 5.99092 7.71043 4.25260 0.00000 -27.22312 79.54487 - 5.23779 -1.99884 0.00000 -32.78154 15.55739 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 400.00000 -10.61885 - -36.70980 22.08380 -22.57474 -13.75765 0.00000 0.00000 - -2.34913 6.77599 1.57320 0.00000 -21.72450 77.91555 - 0.95631 0.16082 0.00000 -27.16422 25.73165 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 350.00000 -35.26255 - -42.02008 23.25464 -31.29363 -20.68149 0.00000 0.00000 - 1.14271 8.98484 0.11531 0.00000 -24.53130 63.26367 - 4.83295 -1.45856 0.00000 -27.56324 12.52383 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 340.00000 -17.29825 - -34.83266 22.64181 -23.25224 -14.77692 0.00000 0.00000 - 7.81488 6.20572 5.32749 0.00000 -21.68140 80.77137 - 2.16072 -0.96321 0.00000 -31.59187 13.81993 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 390.00000 -13.28680 - -32.79510 16.64566 -11.69613 -7.60199 0.00000 0.00000 - 5.23489 2.95949 5.61024 0.00000 -23.42163 82.53349 - 2.88590 1.81088 0.00000 -22.66147 16.64952 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 360.00000 -13.30640 - -36.29057 23.26581 -20.93494 -11.50562 0.00000 0.00000 - 10.26055 2.03859 7.91089 0.00000 -22.19198 96.95821 - 2.46786 -1.99204 0.00000 -26.98316 18.45157 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 370.00000 -16.11788 - -31.70443 22.83022 -30.00856 -18.03166 0.00000 0.00000 - 0.36895 8.52664 3.15549 0.00000 -28.20804 67.50380 - 4.26876 0.12271 0.00000 -25.11169 18.36307 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 380.00000 12.80397 - -23.92715 15.24858 -13.82821 -8.82677 0.00000 0.00000 - 6.26276 3.99388 3.71615 0.00000 -19.23178 119.92317 - 3.50524 0.82055 0.00000 -23.22241 22.92043 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 4 - i 4 nupa(0,i) 1 - i 4 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 12 nupa(0,i) 1 - i 12 nupa(0,i) 1 - i 12 nupa(0,i) 1 - i 12 nupa(0,i) 1 - i 12 nupa(0,i) 1 - i 13 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 0.50000 6 -ACC 2 260.00000 0.66667 6 -ACC 3 270.00000 0.66667 6 -ACC 4 280.00000 0.50000 6 -ACC 5 290.00000 0.66667 6 -ACC 6 300.00000 0.66667 6 -ACC 7 310.00000 1.00000 6 -ACC 8 320.00000 0.16667 6 -ACC 9 330.00000 0.66667 6 -ACC 10 340.00000 0.66667 6 -ACC 11 350.00000 1.00000 6 -ACC 12 360.00000 1.00000 6 -ACC 13 370.00000 0.50000 6 -ACC 14 380.00000 0.83333 6 -ACC 15 390.00000 0.83333 6 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 - 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= 260.054687500000 0.000000000000000E+000 - REMD writing rst time= 7.812500000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - REMD exchange temp,ene - 1 310.00000 -33.42278 - -34.57132 26.29596 -47.10517 -32.72607 0.00000 0.00000 - 1.12648 11.54213 0.50164 0.00000 -29.68884 69.60084 - 5.28274 -1.97676 0.00000 -30.09344 17.03038 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 250.00000 -74.27546 - -49.80754 59.43776 -119.78657 -87.61707 0.00000 0.00000 - -5.63912 20.72624 -1.63075 0.00000 -29.85917 64.67974 - 8.67067 -1.15766 0.00000 5.93085 9.40441 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 280.00000 -46.71745 - -38.95490 44.65580 -95.36729 -70.31765 0.00000 0.00000 - -1.04239 19.33641 -5.25992 0.00000 -31.07810 69.56752 - 7.85250 -0.49196 0.00000 -3.03226 17.93464 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 260.00000 -66.05960 - -48.36138 52.78668 -100.21203 -73.03212 0.00000 0.00000 - -7.13729 15.66837 -5.20348 0.00000 -33.53070 78.97032 - 8.53241 2.84413 0.00000 -24.78521 12.08537 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 300.00000 -39.70552 - -39.67331 43.34528 -94.76953 -65.31982 0.00000 0.00000 - 3.65237 20.05990 -2.65829 0.00000 -31.85232 68.81058 - 9.97967 0.35624 0.00000 -2.31222 13.01675 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 290.00000 -36.10482 - -35.75961 40.46675 -83.78131 -60.57093 0.00000 0.00000 - -2.35531 18.14423 -5.50392 0.00000 -33.31695 79.94796 - 7.16690 0.87259 0.00000 -24.66167 20.88140 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 330.00000 -32.43657 - -37.08832 25.80384 -42.05626 -27.74655 0.00000 0.00000 - 1.22560 9.39085 -3.44986 0.00000 -30.15427 103.92556 - 5.01838 1.29175 0.00000 -23.63020 11.27907 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 270.00000 -50.79075 - -41.92464 46.83160 -91.27008 -65.81932 0.00000 0.00000 - 0.17358 18.29421 -3.58093 0.00000 -31.60855 92.51940 - 8.80380 -1.80346 0.00000 -1.14053 8.39387 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 320.00000 -23.12542 - -36.95548 26.66483 -42.70125 -29.70161 0.00000 0.00000 - 6.46954 10.83705 -0.85992 0.00000 -29.87348 79.41444 - 5.91670 -0.69749 0.00000 -32.53428 22.09491 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 390.00000 -10.39076 - -28.39206 22.10234 -33.19604 -21.66665 0.00000 0.00000 - 7.05022 7.88183 3.37652 0.00000 -26.11627 87.31457 - 3.93672 -1.73189 0.00000 -13.50664 18.91706 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 340.00000 -22.84966 - -31.51291 14.84070 -12.75079 -7.64553 0.00000 0.00000 - 12.80574 3.02796 6.15698 0.00000 -21.47899 78.45195 - 1.09186 -1.76796 0.00000 -21.74482 12.44027 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 380.00000 -8.96085 - -35.11268 23.57802 -29.49570 -18.08907 0.00000 0.00000 - 2.83624 8.89263 5.33577 0.00000 -23.65664 88.23637 - 3.81455 -1.28464 0.00000 -32.00640 21.66806 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 400.00000 -1.00690 - -25.94394 14.13956 -13.32407 -8.87029 0.00000 0.00000 - 7.66559 5.51912 4.75844 0.00000 -19.42506 99.79172 - 3.45274 -0.82167 0.00000 -22.75130 16.73616 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 350.00000 -39.26803 - -39.44177 25.28443 -36.84983 -25.94241 0.00000 0.00000 - 0.31541 9.38087 -1.34761 0.00000 -32.79726 78.89528 - 5.26760 0.34628 0.00000 -30.55142 11.35798 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 360.00000 -9.26880 - -31.60158 22.30394 -21.54931 -13.30926 0.00000 0.00000 - 10.91911 5.20782 2.72838 0.00000 -22.86735 90.76368 - 2.53001 -2.97362 0.00000 -25.43123 19.30030 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 370.00000 -8.47838 - -30.03360 22.49718 -25.67648 -17.20331 0.00000 0.00000 - 2.96407 5.44771 3.36558 0.00000 -24.02249 70.92442 - 2.98779 -0.58449 0.00000 -28.78093 22.83226 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 2 - i 2 nupa(0,i) 1 - i 2 nupa(0,i) 1 - i 8 nupa(0,i) 1 - i 8 nupa(0,i) 1 - i 8 nupa(0,i) 1 - i 8 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 9 nupa(0,i) 1 - i 9 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - i 11 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 0.57143 7 -ACC 2 260.00000 0.57143 7 -ACC 3 270.00000 0.71429 7 -ACC 4 280.00000 0.57143 7 -ACC 5 290.00000 0.71429 7 -ACC 6 300.00000 0.57143 7 -ACC 7 310.00000 0.85714 7 -ACC 8 320.00000 0.28571 7 -ACC 9 330.00000 0.57143 7 -ACC 10 340.00000 0.71429 7 -ACC 11 350.00000 1.00000 7 -ACC 12 360.00000 1.00000 7 -ACC 13 370.00000 0.57143 7 -ACC 14 380.00000 0.85714 7 -ACC 15 390.00000 0.71429 7 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 - 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= 296.742187500000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 - REMD exchange temp,ene - 1 310.00000 -52.49833 - -48.37745 37.82871 -72.00472 -51.61994 0.00000 0.00000 - 0.23493 15.85599 -4.57230 0.00000 -31.74760 78.50573 - 7.57535 0.46560 0.00000 -32.05238 12.55596 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 260.00000 -59.29707 - -43.21135 54.38956 -116.10702 -86.88580 0.00000 0.00000 - -4.96415 19.71426 -0.74174 0.00000 -31.38887 77.87775 - 9.67441 -0.43111 0.00000 8.16927 14.65551 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 270.00000 -53.76897 - -42.97449 49.55885 -97.72094 -73.16096 0.00000 0.00000 - 0.06991 18.89783 -2.49466 0.00000 -31.82942 66.23884 - 9.09660 -1.86758 0.00000 -3.57471 13.50118 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 250.00000 -72.68176 - -50.03926 57.81799 -117.05389 -85.04568 0.00000 0.00000 - -6.73722 19.12879 -2.69983 0.00000 -31.01386 75.92890 - 9.65220 -0.40328 0.00000 -5.53452 11.85998 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 290.00000 -60.85591 - -46.62723 51.31358 -97.87794 -73.48270 0.00000 0.00000 - -3.04563 19.43540 -1.13641 0.00000 -33.97005 59.06330 - 9.40994 -2.03072 0.00000 -15.73724 7.86453 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 280.00000 -44.01388 - -41.92842 45.13767 -87.52059 -64.64334 0.00000 0.00000 - -4.31140 16.91594 -6.18912 0.00000 -33.94645 114.35557 - 8.82578 0.45439 0.00000 -33.19245 16.75537 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 320.00000 -24.59315 - -38.62707 31.39710 -43.04382 -29.60695 0.00000 0.00000 - 0.24817 10.27214 -2.42143 0.00000 -28.96968 81.22491 - 5.36197 -0.76295 0.00000 -36.47946 18.49806 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 300.00000 -48.43881 - -36.20358 35.98165 -74.98090 -53.94419 0.00000 0.00000 - -2.10876 14.95228 -2.81699 0.00000 -33.57096 74.96337 - 6.97557 0.57105 0.00000 -17.52302 10.24766 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 330.00000 -33.67005 - -43.34011 22.66659 -26.11090 -17.15574 0.00000 0.00000 - 2.29138 6.59472 2.95619 0.00000 -25.47026 78.10955 - 2.30244 -0.86801 0.00000 -31.98059 17.51968 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 380.00000 -24.60232 - -38.21119 26.83512 -43.10627 -29.94735 0.00000 0.00000 - -1.67108 11.64814 -0.21184 0.00000 -30.06568 95.53555 - 6.49576 0.93767 0.00000 -32.40274 14.62056 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 390.00000 -7.44293 - -28.52064 17.78334 -15.25472 -9.63419 0.00000 0.00000 - 9.58768 4.48583 5.85964 0.00000 -20.61842 64.38608 - 0.64848 -1.82127 0.00000 -25.27458 22.64652 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 370.00000 -21.33792 - -34.94474 20.06020 -24.11408 -15.93092 0.00000 0.00000 - 4.77495 6.29349 1.66720 0.00000 -31.31490 114.58734 - 4.94942 -0.34134 0.00000 -26.31570 15.96124 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 400.00000 -12.02457 - -31.23190 19.92443 -23.81837 -13.88831 0.00000 0.00000 - 0.25574 3.96865 1.40524 0.00000 -27.80764 67.96686 - 4.63725 1.56873 0.00000 -27.42387 25.15738 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 340.00000 -28.63071 - -40.36935 27.85752 -47.37034 -32.54372 0.00000 0.00000 - 1.99359 11.53253 -0.35031 0.00000 -25.86688 88.17472 - 6.30155 0.11180 0.00000 -24.34726 13.08387 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 350.00000 -14.09970 - -30.14658 14.35396 -10.07312 -6.43248 0.00000 0.00000 - 9.70050 4.03200 4.39393 0.00000 -22.38995 87.48430 - -0.61700 -3.19680 0.00000 -19.30418 22.08478 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 360.00000 -34.13228 - -42.18790 29.06076 -45.14172 -28.25711 0.00000 0.00000 - 0.72960 10.94698 -0.64706 0.00000 -31.89520 64.56453 - 4.76777 -0.49580 0.00000 -30.98457 20.58834 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 4 - i 4 nupa(0,i) 1 - i 2 nupa(0,i) 1 - i 2 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 6 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 7 nupa(0,i) 1 - i 11 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 0.50000 8 -ACC 2 260.00000 0.62500 8 -ACC 3 270.00000 0.62500 8 -ACC 4 280.00000 0.62500 8 -ACC 5 290.00000 0.75000 8 -ACC 6 300.00000 0.62500 8 -ACC 7 310.00000 0.75000 8 -ACC 8 320.00000 0.37500 8 -ACC 9 330.00000 0.62500 8 -ACC 10 340.00000 0.75000 8 -ACC 11 350.00000 1.00000 8 -ACC 12 360.00000 1.00000 8 -ACC 13 370.00000 0.62500 8 -ACC 14 380.00000 0.75000 8 -ACC 15 390.00000 0.75000 8 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - 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= 333.421875000000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 - REMD exchange temp,ene - 1 300.00000 -39.37142 - -37.70743 35.97951 -64.53458 -46.52604 0.00000 0.00000 - 1.29286 13.74948 -1.17868 0.00000 -33.06338 60.03777 - 9.35550 0.02174 0.00000 -28.83890 10.36921 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 270.00000 -59.99407 - -46.51840 56.13368 -111.72828 -84.80752 0.00000 0.00000 - -2.30849 19.62663 -3.53739 0.00000 -32.18469 66.00900 - 10.77934 0.61238 0.00000 -8.83552 11.21615 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 260.00000 -60.22198 - -47.14636 55.36500 -115.30851 -87.44252 0.00000 0.00000 - -1.39650 19.16449 -3.32154 0.00000 -26.87632 68.22081 - 8.91515 0.35871 0.00000 27.49956 14.17266 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 250.00000 -66.60792 - -47.14550 70.51424 -145.06757 -107.50309 0.00000 0.00000 - -6.86011 19.66899 -2.65886 0.00000 -24.59398 76.78230 - 9.78391 -0.43590 0.00000 40.10315 14.97280 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 280.00000 -44.62438 - -43.39274 43.14454 -82.07037 -59.44897 0.00000 0.00000 - -0.89613 17.24032 -4.82265 0.00000 -31.10450 61.26654 - 8.72172 -0.21603 0.00000 -26.10431 18.42467 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 310.00000 -36.29501 - -34.08181 33.39759 -61.45942 -44.06265 0.00000 0.00000 - -2.74212 13.86343 -4.63733 0.00000 -33.31958 68.85867 - 6.70004 0.97698 0.00000 -34.12209 14.31384 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 380.00000 -30.04251 - -35.83508 28.82301 -41.68265 -26.15827 0.00000 0.00000 - -1.84102 8.63517 -5.30698 0.00000 -30.96290 74.29149 - 5.02413 1.89398 0.00000 -36.59666 12.78514 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 290.00000 -37.65409 - -40.97977 38.87837 -75.43905 -55.37660 0.00000 0.00000 - -6.91800 15.80309 -5.00627 0.00000 -31.40494 69.35885 - 10.03633 0.67851 0.00000 -36.91622 20.41196 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 320.00000 -35.56073 - -42.58778 39.83165 -75.75042 -51.54869 0.00000 0.00000 - -0.60470 15.52617 1.21130 0.00000 -29.23253 88.89973 - 6.77978 -1.00132 0.00000 -28.40509 15.72459 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 370.00000 -24.10867 - -39.33594 26.92437 -40.16423 -26.08765 0.00000 0.00000 - -0.08859 8.98205 0.71417 0.00000 -27.82999 73.88459 - 7.51033 -0.63041 0.00000 -29.13454 17.23255 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 11 400.00000 9.65384 - -16.60610 7.82531 -2.72664 -1.53386 0.00000 0.00000 - 9.66527 2.88500 3.94553 0.00000 -19.16994 84.61275 - 1.87987 -0.77138 0.00000 -10.51505 23.31166 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 12 360.00000 -24.65039 - -34.26701 21.67900 -26.41217 -16.97926 0.00000 0.00000 - 4.93458 6.51143 0.41039 0.00000 -28.98993 81.23595 - 3.44857 0.84510 0.00000 -30.33421 15.58189 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 390.00000 -24.27906 - -38.12628 18.94223 -17.51700 -12.19844 0.00000 0.00000 - 11.00079 5.72643 4.51815 0.00000 -22.62970 94.92972 - 1.74748 -2.90717 0.00000 -28.00462 14.74256 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 14 330.00000 -36.31559 - -42.01580 32.38496 -49.41460 -34.72714 0.00000 0.00000 - 2.13074 10.93802 -3.31719 0.00000 -33.07663 84.10453 - 5.59560 0.19097 0.00000 -33.13366 16.51154 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 15 340.00000 -17.09580 - -29.46708 14.80565 -11.12296 -7.72990 0.00000 0.00000 - 10.56236 4.14100 3.15088 0.00000 -24.57611 83.85839 - 0.93299 -2.34285 0.00000 -19.39945 18.09069 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 16 350.00000 -4.57197 - -22.76420 12.23913 -7.68931 -4.68817 0.00000 0.00000 - 8.84310 3.56951 4.42786 0.00000 -20.37785 97.14405 - -1.10495 -1.85407 0.00000 -16.26399 18.65316 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - Enter exchnge, remd_m 1 nodes 16 - remd_m(1) 1 - i 4 - i 4 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 3 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 5 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 1 nupa(0,i) 1 - i 15 nupa(0,i) 1 - i 16 nupa(0,i) 1 - i 16 nupa(0,i) 1 - i 16 nupa(0,i) 1 - i 16 nupa(0,i) 1 - i 16 nupa(0,i) 1 - NREP 16 -ACC 1 250.00000 0.44444 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 0.66667 9 -ACC 6 300.00000 0.66667 9 -ACC 7 310.00000 0.77778 9 -ACC 8 320.00000 0.44444 9 -ACC 9 330.00000 0.55556 9 -ACC 10 340.00000 0.66667 9 -ACC 11 350.00000 1.00000 9 -ACC 12 360.00000 1.00000 9 -ACC 13 370.00000 0.66667 9 -ACC 14 380.00000 0.77778 9 -ACC 15 390.00000 0.77778 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 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: 3.11520E+02 - Stochastic MD setup: 3.90625E-03 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.70621E+02 - - -============================ End of MD calculation =========================== -CG processor 0 is finishing work. - Total wall clock time 370.644531250000 sec