-------------------------------------------------------------------------------- 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