-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_MREMD.inp Output file : 1L2Y_MREMD.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 Berendsen bath calculation Temperature: 300.00000 Coupling constant (tau): 1.00000 Momenta will be reset at zero every 1000 steps Velocities will be reset at random every 10000 steps ============================== End of MD run setup ============================= REMD setup NREP= 16 NSTEX= 100000 SYNC= T NSYN= 100000 TRAJCACHE= 1 tlist 250.000000000000 260.000000000000 270.000000000000 280.000000000000 290.000000000000 300.000000000000 310.000000000000 320.000000000000 330.000000000000 340.000000000000 350.000000000000 360.000000000000 370.000000000000 380.000000000000 390.000000000000 400.000000000000 mlist 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Total number of replicas 64 ============================== 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 64 time before 0.558593750000000 NREP= 16 i2rep 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 i2set 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 i,j,il,il1,i_index(i,j,il,il1) ifirst 1 2 3 4 nupa 1: 5 6 7 8 ndowna 1: nupa 2: 5 6 7 8 ndowna 2: nupa 3: 5 6 7 8 ndowna 3: nupa 4: 5 6 7 8 ndowna 4: nupa 5: 9 10 11 12 ndowna 5: 1 2 3 4 nupa 6: 9 10 11 12 ndowna 6: 1 2 3 4 nupa 7: 9 10 11 12 ndowna 7: 1 2 3 4 nupa 8: 9 10 11 12 ndowna 8: 1 2 3 4 nupa 9: 13 14 15 16 ndowna 9: 5 6 7 8 nupa 10: 13 14 15 16 ndowna 10: 5 6 7 8 nupa 11: 13 14 15 16 ndowna 11: 5 6 7 8 nupa 12: 13 14 15 16 ndowna 12: 5 6 7 8 nupa 13: 17 18 19 20 ndowna 13: 9 10 11 12 nupa 14: 17 18 19 20 ndowna 14: 9 10 11 12 nupa 15: 17 18 19 20 ndowna 15: 9 10 11 12 nupa 16: 17 18 19 20 ndowna 16: 9 10 11 12 nupa 17: 21 22 23 24 ndowna 17: 13 14 15 16 nupa 18: 21 22 23 24 ndowna 18: 13 14 15 16 nupa 19: 21 22 23 24 ndowna 19: 13 14 15 16 nupa 20: 21 22 23 24 ndowna 20: 13 14 15 16 nupa 21: 25 26 27 28 ndowna 21: 17 18 19 20 nupa 22: 25 26 27 28 ndowna 22: 17 18 19 20 nupa 23: 25 26 27 28 ndowna 23: 17 18 19 20 nupa 24: 25 26 27 28 ndowna 24: 17 18 19 20 nupa 25: 29 30 31 32 ndowna 25: 21 22 23 24 nupa 26: 29 30 31 32 ndowna 26: 21 22 23 24 nupa 27: 29 30 31 32 ndowna 27: 21 22 23 24 nupa 28: 29 30 31 32 ndowna 28: 21 22 23 24 nupa 29: 33 34 35 36 ndowna 29: 25 26 27 28 nupa 30: 33 34 35 36 ndowna 30: 25 26 27 28 nupa 31: 33 34 35 36 ndowna 31: 25 26 27 28 nupa 32: 33 34 35 36 ndowna 32: 25 26 27 28 nupa 33: 37 38 39 40 ndowna 33: 29 30 31 32 nupa 34: 37 38 39 40 ndowna 34: 29 30 31 32 nupa 35: 37 38 39 40 ndowna 35: 29 30 31 32 nupa 36: 37 38 39 40 ndowna 36: 29 30 31 32 nupa 37: 41 42 43 44 ndowna 37: 33 34 35 36 nupa 38: 41 42 43 44 ndowna 38: 33 34 35 36 nupa 39: 41 42 43 44 ndowna 39: 33 34 35 36 nupa 40: 41 42 43 44 ndowna 40: 33 34 35 36 nupa 41: 45 46 47 48 ndowna 41: 37 38 39 40 nupa 42: 45 46 47 48 ndowna 42: 37 38 39 40 nupa 43: 45 46 47 48 ndowna 43: 37 38 39 40 nupa 44: 45 46 47 48 ndowna 44: 37 38 39 40 nupa 45: 49 50 51 52 ndowna 45: 41 42 43 44 nupa 46: 49 50 51 52 ndowna 46: 41 42 43 44 nupa 47: 49 50 51 52 ndowna 47: 41 42 43 44 nupa 48: 49 50 51 52 ndowna 48: 41 42 43 44 nupa 49: 53 54 55 56 ndowna 49: 45 46 47 48 nupa 50: 53 54 55 56 ndowna 50: 45 46 47 48 nupa 51: 53 54 55 56 ndowna 51: 45 46 47 48 nupa 52: 53 54 55 56 ndowna 52: 45 46 47 48 nupa 53: 57 58 59 60 ndowna 53: 49 50 51 52 nupa 54: 57 58 59 60 ndowna 54: 49 50 51 52 nupa 55: 57 58 59 60 ndowna 55: 49 50 51 52 nupa 56: 57 58 59 60 ndowna 56: 49 50 51 52 nupa 57: 61 62 63 64 ndowna 57: 53 54 55 56 nupa 58: 61 62 63 64 ndowna 58: 53 54 55 56 nupa 59: 61 62 63 64 ndowna 59: 53 54 55 56 nupa 60: 61 62 63 64 ndowna 60: 53 54 55 56 nupa 61: ndowna 61: 57 58 59 60 nupa 62: ndowna 62: 57 58 59 60 nupa 63: ndowna 63: 57 58 59 60 nupa 64: ndowna 64: 57 58 59 60 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 0.570312500000000 Velocities reset to random values, time 1999.80 Velocities reset to random values, time 3999.80 Velocities reset to random values, time 5999.80 Velocities reset to random values, time 7999.80 Velocities reset to random values, time 9999.80 Velocities reset to random values, time 11999.80 Velocities reset to random values, time 13999.80 Velocities reset to random values, time 15999.80 Velocities reset to random values, time 17999.80 Velocities reset to random values, time 19999.80 REMD synchro at 100000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 48.9648437500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 REMD exchange temp,ene 1 250.00000 -39.67372 -36.30166 32.72179 -54.56290 -39.55010 0.00000 0.00000 3.08487 12.70367 -2.83166 0.00000 -26.50360 72.57253 6.34108 -3.65085 0.00000 -28.63292 13.56629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 250.00000 -62.62111 -41.59676 50.77996 -106.56078 -79.49191 0.00000 0.00000 -5.89920 20.16198 -1.82034 0.00000 -32.13350 70.24861 9.60944 0.52606 0.00000 -5.54880 7.57934 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3 250.00000 -48.50670 -41.85824 48.87889 -79.55021 -55.16857 0.00000 0.00000 3.60254 12.28323 -0.66799 0.00000 -27.82961 79.55452 5.07753 -0.49013 0.00000 -21.17697 10.49803 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4 250.00000 -52.95301 -45.12631 30.85527 -35.94080 -26.74840 0.00000 0.00000 7.77752 6.33300 4.23167 0.00000 -25.82854 66.44332 1.30709 -1.57256 0.00000 -38.15174 7.60954 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 5 260.00000 -54.66482 -40.76554 62.03635 -120.39401 -86.41349 0.00000 0.00000 -1.36565 20.07166 -3.99891 0.00000 -32.96689 69.68727 10.26617 -0.12824 0.00000 -7.69058 11.31102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 6 260.00000 -55.15785 -43.14116 39.01555 -61.85330 -44.73323 0.00000 0.00000 -1.86058 11.97929 -1.83460 0.00000 -35.77185 94.87189 6.13422 -0.07881 0.00000 -46.60722 9.12427 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 7 260.00000 -62.75121 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3.97763 -0.25534 0.00000 -17.36195 16.17221 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 57 390.00000 -4.79431 -25.95058 17.22478 -21.91541 -12.90087 0.00000 0.00000 1.26228 7.92444 1.77722 0.00000 -21.91371 96.37502 5.19524 -1.26197 0.00000 -24.43494 13.98154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 58 390.00000 -4.83912 -20.22439 14.21962 -15.34957 -10.28333 0.00000 0.00000 2.10349 6.17050 1.28088 0.00000 -21.86778 61.62035 6.25747 -0.96410 0.00000 -21.86219 11.82715 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 59 390.00000 -17.68822 -31.59691 18.11985 -17.72879 -11.76262 0.00000 0.00000 6.63879 3.35084 4.60021 0.00000 -23.72612 57.99292 3.37750 0.00178 0.00000 -25.61134 18.22453 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 60 390.00000 -7.37070 -24.09138 14.97439 -12.85211 -7.37585 0.00000 0.00000 4.17709 4.53912 3.83580 0.00000 -22.65494 75.56124 5.31640 -2.42739 0.00000 -21.98339 13.62177 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61 400.00000 0.96279 -23.49082 13.99540 -11.39819 -6.56136 0.00000 0.00000 5.88151 4.86138 6.18452 0.00000 -20.32258 101.05658 3.01836 -1.64741 0.00000 -20.39325 16.51472 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 62 400.00000 2.76446 -21.76236 13.46216 -9.06134 -4.58599 0.00000 0.00000 9.13621 2.82645 6.03253 0.00000 -22.97199 133.29902 2.13758 -1.09786 0.00000 -19.10765 15.44337 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 63 400.00000 -2.33729 -26.43898 18.38232 -17.90356 -8.58413 0.00000 0.00000 13.47449 5.36049 6.57654 0.00000 -19.84964 87.42365 3.29118 -2.47124 0.00000 -25.91748 15.63903 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 400.00000 -6.01778 -29.61455 14.86142 -13.88834 -7.27677 0.00000 0.00000 7.86566 3.34123 4.88368 0.00000 -24.31559 102.68948 7.07012 -0.77488 0.00000 -18.85670 16.60408 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Enter exchnge, remd_m 4 nodes 64 remd_m(1) 4 i 3 i 3 nupa(0,i) 4 i 3 nupa(0,i) 4 i 3 nupa(0,i) 4 i 3 nupa(0,i) 4 i 19 nupa(0,i) 4 i 19 nupa(0,i) 4 i 19 nupa(0,i) 4 i 30 nupa(0,i) 4 i 30 nupa(0,i) 4 i 30 nupa(0,i) 4 i 30 nupa(0,i) 4 i 30 nupa(0,i) 4 i 50 nupa(0,i) 4 i 50 nupa(0,i) 4 i 60 nupa(0,i) 4 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 5 i 5 nupa(0,i) 4 i 8 nupa(0,i) 4 i 8 nupa(0,i) 4 i 8 nupa(0,i) 4 i 8 nupa(0,i) 4 i 8 nupa(0,i) 4 i 8 nupa(0,i) 4 i 29 nupa(0,i) 4 i 29 nupa(0,i) 4 i 29 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 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47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 NREP 16 ACC 1 250.00000 0.75000 4 ACC 2 260.00000 1.00000 4 ACC 3 270.00000 1.00000 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 0.00000 4 ACC 8 320.00000 1.00000 4 ACC 9 330.00000 0.50000 4 ACC 10 340.00000 0.75000 4 ACC 11 350.00000 0.75000 4 ACC 12 360.00000 0.75000 4 ACC 13 370.00000 1.00000 4 ACC 14 380.00000 0.75000 4 ACC 15 390.00000 0.50000 4 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 Velocities reset to random values, time 21999.80 Velocities reset to random values, time 23999.80 Velocities reset to random values, time 25999.80 Velocities reset to random values, time 27999.80 Velocities reset to random values, time 29999.80 Velocities reset to random values, time 31999.80 Velocities reset to random values, time 33999.80 Velocities reset to random values, time 35999.80 Velocities reset to random values, time 37999.80 Velocities reset to random values, time 39999.80 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 98.2773437500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 REMD exchange temp,ene 1 310.00000 -28.55583 -31.53227 31.19184 -58.89213 -44.17759 0.00000 0.00000 -1.83632 14.29374 -3.64495 0.00000 -33.28115 73.59227 8.85291 -0.58572 0.00000 -33.63928 16.21884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 250.00000 -54.53549 -36.61499 54.75530 -106.23494 -79.10866 0.00000 0.00000 -5.54511 17.70437 -7.05157 0.00000 -28.55854 59.17651 9.09621 1.22276 0.00000 -11.13640 9.88384 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3 260.00000 -46.00681 -44.92327 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-15.05740 -34.20967 21.40930 -21.39161 -14.18863 0.00000 0.00000 8.81578 5.58596 4.45181 0.00000 -22.05953 99.14701 3.58372 -0.40727 0.00000 -29.51302 10.90013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 49 360.00000 -12.66327 -28.54292 14.79065 -12.94808 -8.05774 0.00000 0.00000 11.79632 4.86765 7.28261 0.00000 -21.92617 94.00199 2.60154 -4.12692 0.00000 -21.28328 14.47184 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 50 370.00000 -2.71614 -30.08170 16.23864 -11.33866 -6.13938 0.00000 0.00000 11.16689 3.67273 5.83775 0.00000 -20.76174 85.98771 1.09951 -2.49067 0.00000 -22.24499 25.72006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 51 360.00000 -2.74134 -19.57864 9.65890 -7.45777 -4.16150 0.00000 0.00000 3.44219 4.38119 1.98326 0.00000 -22.00006 91.64861 3.37391 0.33065 0.00000 -14.10351 12.83762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 52 360.00000 -15.39731 -27.69932 15.02574 -12.84001 -8.98521 0.00000 0.00000 1.90439 4.19554 3.15226 0.00000 -22.64413 69.13556 3.06095 0.05960 0.00000 -23.06851 13.51906 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 53 370.00000 -17.26835 -30.98215 20.88096 -23.17028 -14.93446 0.00000 0.00000 5.50438 6.89445 2.96070 0.00000 -25.72791 110.95398 2.98529 -0.53048 0.00000 -29.59854 9.36810 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 54 370.00000 -7.65316 -25.14178 20.27542 -25.31154 -15.77959 0.00000 0.00000 1.60447 6.98836 2.47382 0.00000 -26.78546 76.99543 4.58865 -0.39343 0.00000 -29.75851 17.96149 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 55 380.00000 -1.87236 -27.75675 17.94171 -19.38474 -13.54571 0.00000 0.00000 7.76840 5.18048 5.37079 0.00000 -23.43407 97.97123 3.82720 1.86243 0.00000 -23.58524 18.17930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 56 370.00000 -9.57426 -25.85446 16.93792 -19.24044 -10.30074 0.00000 0.00000 1.73622 5.38412 2.38661 0.00000 -22.76893 62.67528 4.58696 0.93316 0.00000 -24.85494 14.87133 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 57 390.00000 -2.69666 -28.42291 18.35889 -19.36287 -12.57388 0.00000 0.00000 2.62254 4.14370 1.74738 0.00000 -21.53016 119.86546 3.80592 2.03033 0.00000 -25.37667 14.82066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 58 380.00000 -0.29741 -25.61603 17.75504 -17.70199 -10.24468 0.00000 0.00000 5.56069 5.56725 5.75968 0.00000 -18.95047 84.54222 2.27295 -1.41799 0.00000 -24.34318 18.30656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 59 390.00000 4.69347 -19.37128 10.01765 -7.46294 -3.68128 0.00000 0.00000 7.98333 3.39328 3.37521 0.00000 -18.78938 88.56864 2.07112 -1.20929 0.00000 -15.37119 21.01775 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 60 380.00000 -5.01399 -25.36076 14.64026 -15.83854 -9.16355 0.00000 0.00000 2.58488 8.51266 4.77744 0.00000 -22.42657 56.30357 4.33586 -0.07703 0.00000 -23.32445 17.66380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61 400.00000 -3.39598 -26.85007 16.42039 -21.32962 -13.06739 0.00000 0.00000 4.45177 6.99152 1.08412 0.00000 -26.26680 134.00605 5.45657 0.52091 0.00000 -19.67570 14.68468 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 62 390.00000 -11.55271 -26.85148 18.57705 -14.65038 -9.97040 0.00000 0.00000 8.63743 3.02387 3.66285 0.00000 -21.39956 84.47508 1.56003 -0.89422 0.00000 -23.27467 12.14390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 63 390.00000 -2.99051 -24.32566 14.97593 -14.85469 -7.02988 0.00000 0.00000 5.19486 5.21790 4.44605 0.00000 -21.20424 85.90135 1.59569 -0.02016 0.00000 -20.83283 18.49077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 400.00000 3.74693 -27.04722 21.74460 -26.97176 -15.64192 0.00000 0.00000 2.72259 7.50242 -1.31858 0.00000 -25.60324 101.58665 8.46079 0.13235 0.00000 -24.87012 18.45794 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Enter exchnge, remd_m 4 nodes 64 remd_m(1) 4 i 5 i 5 nupa(0,i) 4 i 5 nupa(0,i) 4 i 5 nupa(0,i) 4 i 14 nupa(0,i) 4 i 14 nupa(0,i) 4 i 14 nupa(0,i) 4 i 25 nupa(0,i) 4 i 25 nupa(0,i) 4 i 36 nupa(0,i) 4 i 36 nupa(0,i) 4 i 36 nupa(0,i) 4 i 51 nupa(0,i) 4 i 51 nupa(0,i) 4 i 51 nupa(0,i) 4 i 51 nupa(0,i) 4 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 51 nupa(0,i) 0 i 2 i 2 nupa(0,i) 4 i 2 nupa(0,i) 4 i 2 nupa(0,i) 4 i 2 nupa(0,i) 4 i 22 nupa(0,i) 4 i 8 nupa(0,i) 4 i 19 nupa(0,i) 4 i 19 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 4 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 11 i 11 nupa(0,i) 4 i 11 nupa(0,i) 4 i 11 nupa(0,i) 4 i 20 nupa(0,i) 4 i 18 nupa(0,i) 4 i 18 nupa(0,i) 4 i 18 nupa(0,i) 4 i 34 nupa(0,i) 4 i 34 nupa(0,i) 4 i 34 nupa(0,i) 4 i 34 nupa(0,i) 4 i 34 nupa(0,i) 4 i 63 nupa(0,i) 4 i 63 nupa(0,i) 4 i 63 nupa(0,i) 4 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 63 nupa(0,i) 0 i 16 i 16 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 8 nupa(0,i) 4 i 8 nupa(0,i) 4 i 31 nupa(0,i) 4 i 31 nupa(0,i) 4 i 31 nupa(0,i) 4 i 52 nupa(0,i) 4 i 52 nupa(0,i) 4 i 52 nupa(0,i) 4 i 52 nupa(0,i) 4 i 64 nupa(0,i) 4 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 i 64 nupa(0,i) 0 NREP 16 ACC 1 250.00000 0.75000 8 ACC 2 260.00000 1.00000 8 ACC 3 270.00000 0.75000 8 ACC 4 280.00000 0.62500 8 ACC 5 290.00000 0.62500 8 ACC 6 300.00000 0.62500 8 ACC 7 310.00000 0.25000 8 ACC 8 320.00000 0.75000 8 ACC 9 330.00000 0.75000 8 ACC 10 340.00000 0.75000 8 ACC 11 350.00000 0.75000 8 ACC 12 360.00000 0.75000 8 ACC 13 370.00000 1.00000 8 ACC 14 380.00000 0.75000 8 ACC 15 390.00000 0.62500 8 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 Velocities reset to random values, time 41999.80 Velocities reset to random values, time 43999.80 Velocities reset to random values, time 45999.80 Velocities reset to random values, time 47999.80 Velocities reset to random values, time 49999.80 Velocities reset to random values, time 51999.80 Velocities reset to random values, time 53999.80 Velocities reset to random values, time 55999.80 Velocities reset to random values, time 57999.80 Velocities reset to random values, time 59999.80 REMD synchro at 300000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 147.941406250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 REMD exchange temp,ene 1 300.00000 -41.86598 -39.19089 35.44404 -61.28864 -41.84315 0.00000 0.00000 -4.36851 10.13486 -0.89748 0.00000 -31.95306 66.57211 7.46355 3.57697 0.00000 -35.94810 9.87937 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 280.00000 -50.68687 -38.94731 38.77464 -72.35159 -53.53490 0.00000 0.00000 1.95599 14.89914 -3.24289 0.00000 -37.49801 71.77977 7.80719 -0.32189 0.00000 -30.67029 13.95301 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3 260.00000 -49.25193 -37.89117 48.15433 -85.16528 -61.07299 0.00000 0.00000 0.41981 14.25576 1.08679 0.00000 -31.43958 85.67044 8.04414 -2.21656 0.00000 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38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 38 nupa(0,i) 0 i 7 i 7 nupa(0,i) 4 i 5 nupa(0,i) 4 i 24 nupa(0,i) 4 i 24 nupa(0,i) 4 i 24 nupa(0,i) 4 i 2 nupa(0,i) 4 i 19 nupa(0,i) 4 i 19 nupa(0,i) 4 i 19 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 16 i 16 nupa(0,i) 4 i 16 nupa(0,i) 4 i 16 nupa(0,i) 4 i 13 nupa(0,i) 4 i 24 nupa(0,i) 4 i 44 nupa(0,i) 4 i 44 nupa(0,i) 4 i 33 nupa(0,i) 4 i 25 nupa(0,i) 4 i 25 nupa(0,i) 4 i 25 nupa(0,i) 4 i 25 nupa(0,i) 4 i 46 nupa(0,i) 4 i 46 nupa(0,i) 4 i 46 nupa(0,i) 4 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 21 i 21 nupa(0,i) 4 i 11 nupa(0,i) 4 i 11 nupa(0,i) 4 i 14 nupa(0,i) 4 i 27 nupa(0,i) 4 i 27 nupa(0,i) 4 i 28 nupa(0,i) 4 i 36 nupa(0,i) 4 i 36 nupa(0,i) 4 i 32 nupa(0,i) 4 i 32 nupa(0,i) 4 i 32 nupa(0,i) 4 i 40 nupa(0,i) 4 i 40 nupa(0,i) 4 i 62 nupa(0,i) 4 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 i 62 nupa(0,i) 0 NREP 16 ACC 1 250.00000 0.56250 16 ACC 2 260.00000 0.81250 16 ACC 3 270.00000 0.50000 16 ACC 4 280.00000 0.56250 16 ACC 5 290.00000 0.56250 16 ACC 6 300.00000 0.43750 16 ACC 7 310.00000 0.43750 16 ACC 8 320.00000 0.56250 16 ACC 9 330.00000 0.75000 16 ACC 10 340.00000 0.75000 16 ACC 11 350.00000 0.87500 16 ACC 12 360.00000 0.68750 16 ACC 13 370.00000 0.87500 16 ACC 14 380.00000 0.81250 16 ACC 15 390.00000 0.81250 16 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 1.171875000000000E-002 Velocities reset to random values, time 81999.80 Velocities reset to random values, time 83999.80 Velocities reset to random values, time 85999.80 Velocities reset to random values, time 87999.80 Velocities reset to random values, time 89999.80 Velocities reset to random values, time 91999.80 Velocities reset to random values, time 93999.80 Velocities reset to random values, time 95999.80 Velocities reset to random values, time 97999.80 Velocities reset to random values, time 99999.80 REMD synchro at 500000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 247.175781250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 REMD exchange temp,ene 1 290.00000 -45.65450 -39.61436 42.44501 -79.05596 -55.38834 0.00000 0.00000 -1.18296 17.11159 -2.73197 0.00000 -35.02997 73.41994 7.62385 0.95737 0.00000 -28.19635 9.57514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 300.00000 -45.87823 -41.34209 30.43278 -44.48867 -27.31769 0.00000 0.00000 6.17848 8.64097 1.53301 0.00000 -31.08053 71.06220 4.17708 -1.25596 0.00000 -30.26254 9.48051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3 260.00000 -47.22750 -39.15962 52.44164 -106.87487 -73.72961 0.00000 0.00000 -3.84534 18.39027 -4.46766 0.00000 -32.82579 95.40916 10.06457 1.54326 0.00000 -10.80607 11.96092 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4 280.00000 -51.62110 -38.33367 53.31645 -101.39386 -79.43448 0.00000 0.00000 -2.09652 14.45930 -2.06803 0.00000 -33.03720 68.09851 8.46086 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-2.36513 0.00000 -20.43750 14.66377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 59 390.00000 -3.56226 -26.79375 21.05660 -23.75468 -11.86713 0.00000 0.00000 -0.05272 7.08157 3.99936 0.00000 -25.88517 72.22602 3.05142 1.53813 0.00000 -27.81346 20.87680 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 60 370.00000 -9.81547 -23.36290 19.97118 -20.25984 -12.53551 0.00000 0.00000 0.71975 6.20082 3.31912 0.00000 -27.27417 63.44745 5.71215 -1.18635 0.00000 -27.96063 12.21693 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61 390.00000 -13.93167 -30.45689 19.87046 -18.70118 -11.35710 0.00000 0.00000 1.76314 3.22809 3.29253 0.00000 -26.30593 92.09076 5.31742 0.05640 0.00000 -25.60127 13.39282 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 62 400.00000 -5.59625 -25.04985 19.18530 -24.88861 -14.37121 0.00000 0.00000 -1.42480 7.64845 0.47235 0.00000 -26.60589 88.65589 5.48801 0.93585 0.00000 -22.95226 15.72104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 63 390.00000 5.42598 -25.95338 13.57617 -10.47992 -7.34111 0.00000 0.00000 2.33673 5.54969 1.97193 0.00000 -20.74468 80.05152 7.28043 -1.56982 0.00000 -20.44220 22.30481 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 370.00000 1.16738 -23.17143 13.93118 -13.00547 -7.56076 0.00000 0.00000 4.04346 4.84071 3.86394 0.00000 -26.18002 87.46672 3.93066 -2.93420 0.00000 -20.31911 26.88727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Enter exchnge, remd_m 4 nodes 64 remd_m(1) 4 i 21 i 21 nupa(0,i) 4 i 21 nupa(0,i) 4 i 21 nupa(0,i) 4 i 4 nupa(0,i) 4 i 26 nupa(0,i) 4 i 8 nupa(0,i) 4 i 8 nupa(0,i) 4 i 8 nupa(0,i) 4 i 36 nupa(0,i) 4 i 36 nupa(0,i) 4 i 53 nupa(0,i) 4 i 53 nupa(0,i) 4 i 53 nupa(0,i) 4 i 53 nupa(0,i) 4 i 53 nupa(0,i) 4 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 53 nupa(0,i) 0 i 9 i 9 nupa(0,i) 4 i 10 nupa(0,i) 4 i 10 nupa(0,i) 4 i 22 nupa(0,i) 4 i 24 nupa(0,i) 4 i 24 nupa(0,i) 4 i 24 nupa(0,i) 4 i 37 nupa(0,i) 4 i 37 nupa(0,i) 4 i 48 nupa(0,i) 4 i 48 nupa(0,i) 4 i 48 nupa(0,i) 4 i 48 nupa(0,i) 4 i 48 nupa(0,i) 4 i 48 nupa(0,i) 4 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 i 48 nupa(0,i) 0 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0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 9 i 9 nupa(0,i) 4 i 9 nupa(0,i) 4 i 16 nupa(0,i) 4 i 16 nupa(0,i) 4 i 6 nupa(0,i) 4 i 18 nupa(0,i) 4 i 18 nupa(0,i) 4 i 41 nupa(0,i) 4 i 41 nupa(0,i) 4 i 49 nupa(0,i) 4 i 60 nupa(0,i) 4 i 60 nupa(0,i) 4 i 60 nupa(0,i) 4 i 60 nupa(0,i) 4 i 62 nupa(0,i) 4 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 i 46 nupa(0,i) 0 NREP 16 ACC 1 250.00000 0.60000 20 ACC 2 260.00000 0.80000 20 ACC 3 270.00000 0.50000 20 ACC 4 280.00000 0.45000 20 ACC 5 290.00000 0.50000 20 ACC 6 300.00000 0.55000 20 ACC 7 310.00000 0.40000 20 ACC 8 320.00000 0.60000 20 ACC 9 330.00000 0.70000 20 ACC 10 340.00000 0.70000 20 ACC 11 350.00000 0.90000 20 ACC 12 360.00000 0.75000 20 ACC 13 370.00000 0.90000 20 ACC 14 380.00000 0.80000 20 ACC 15 390.00000 0.75000 20 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 1.171875000000000E-002 Velocities reset to random values, time 101999.80 Velocities reset to random values, time 103999.80 Velocities reset to random values, time 105999.80 Velocities reset to random values, time 107999.80 Velocities reset to random values, time 109999.80 Velocities reset to random values, time 111999.80 Velocities reset to random values, time 113999.80 Velocities reset to random values, time 115999.80 Velocities reset to random values, time 117999.80 Velocities reset to random values, time 119999.80 REMD synchro at 600000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 296.582031250000 0.000000000000000E+000 REMD writing rst 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-18.42610 -32.27037 25.03473 -31.32855 -19.96175 0.00000 0.00000 2.69857 7.82335 -1.77608 0.00000 -24.43256 75.19250 3.25924 2.75104 0.00000 -29.60272 10.96961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 56 350.00000 -11.66081 -25.90858 11.37545 -8.16400 -4.26593 0.00000 0.00000 9.02957 5.13989 4.93034 0.00000 -24.23139 89.11719 -0.06809 -1.41136 0.00000 -16.27362 18.32429 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 57 370.00000 -20.38354 -29.68157 16.86377 -15.95622 -10.20152 0.00000 0.00000 3.13493 5.46899 3.12202 0.00000 -25.56767 57.61346 2.66271 0.82776 0.00000 -26.32482 14.33699 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 58 340.00000 -14.24678 -25.81921 11.05498 -8.32073 -4.28047 0.00000 0.00000 11.51496 3.95999 5.15844 0.00000 -19.92761 59.32501 0.59461 -1.15088 0.00000 -16.55249 15.60758 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 59 360.00000 -15.34856 -38.54950 17.67270 -15.38813 -10.59476 0.00000 0.00000 4.68618 5.33616 4.49156 0.00000 -27.31652 95.09363 6.06230 -1.69297 0.00000 -26.12293 22.01519 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 60 390.00000 -8.15861 -22.28884 11.25028 -6.87314 -3.37222 0.00000 0.00000 5.07298 5.29593 3.83335 0.00000 -20.32116 82.40153 2.28313 -1.13307 0.00000 -15.97977 10.17791 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61 350.00000 -14.36967 -29.34394 17.69982 -17.05730 -11.15960 0.00000 0.00000 7.28123 4.99191 5.63511 0.00000 -24.45934 77.44559 2.34140 -1.08329 0.00000 -25.37638 16.52505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 62 370.00000 -1.57048 -23.05083 12.45464 -11.02949 -6.01589 0.00000 0.00000 10.02071 4.57478 4.80789 0.00000 -22.89841 89.57781 4.43532 -2.13963 0.00000 -18.20061 17.91921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 63 390.00000 -3.56612 -26.59576 21.47162 -31.82421 -19.43945 0.00000 0.00000 -2.03797 7.77740 0.30629 0.00000 -25.74822 73.49532 7.07364 1.45900 0.00000 -25.83934 19.96280 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 340.00000 -22.14205 -34.91347 19.78610 -21.57930 -13.64871 0.00000 0.00000 3.26136 5.70818 2.14050 0.00000 -26.00334 86.16113 1.92520 -0.73447 0.00000 -26.54651 18.65889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Enter exchnge, remd_m 4 nodes 64 remd_m(1) 4 i 17 i 17 nupa(0,i) 4 i 3 nupa(0,i) 4 i 3 nupa(0,i) 4 i 26 nupa(0,i) 4 i 26 nupa(0,i) 4 i 27 nupa(0,i) 4 i 27 nupa(0,i) 4 i 27 nupa(0,i) 4 i 50 nupa(0,i) 4 i 50 nupa(0,i) 4 i 34 nupa(0,i) 4 i 34 nupa(0,i) 4 i 34 nupa(0,i) 4 i 34 nupa(0,i) 4 i 60 nupa(0,i) 4 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 60 nupa(0,i) 0 i 17 i 17 nupa(0,i) 4 i 12 nupa(0,i) 4 i 14 nupa(0,i) 4 i 33 nupa(0,i) 4 i 33 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 47 nupa(0,i) 4 i 47 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 35 nupa(0,i) 0 i 23 i 23 nupa(0,i) 4 i 23 nupa(0,i) 4 i 3 nupa(0,i) 4 i 4 nupa(0,i) 4 i 4 nupa(0,i) 4 i 4 nupa(0,i) 4 i 22 nupa(0,i) 4 i 22 nupa(0,i) 4 i 49 nupa(0,i) 4 i 49 nupa(0,i) 4 i 32 nupa(0,i) 4 i 59 nupa(0,i) 4 i 59 nupa(0,i) 4 i 59 nupa(0,i) 4 i 59 nupa(0,i) 4 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 15 i 15 nupa(0,i) 4 i 9 nupa(0,i) 4 i 14 nupa(0,i) 4 i 16 nupa(0,i) 4 i 16 nupa(0,i) 4 i 16 nupa(0,i) 4 i 16 nupa(0,i) 4 i 16 nupa(0,i) 4 i 16 nupa(0,i) 4 i 54 nupa(0,i) 4 i 54 nupa(0,i) 4 i 54 nupa(0,i) 4 i 18 nupa(0,i) 4 i 18 nupa(0,i) 4 i 18 nupa(0,i) 4 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 i 18 nupa(0,i) 0 NREP 16 ACC 1 250.00000 0.46429 28 ACC 2 260.00000 0.67857 28 ACC 3 270.00000 0.39286 28 ACC 4 280.00000 0.57143 28 ACC 5 290.00000 0.50000 28 ACC 6 300.00000 0.53571 28 ACC 7 310.00000 0.50000 28 ACC 8 320.00000 0.57143 28 ACC 9 330.00000 0.71429 28 ACC 10 340.00000 0.67857 28 ACC 11 350.00000 0.82143 28 ACC 12 360.00000 0.75000 28 ACC 13 370.00000 0.89286 28 ACC 14 380.00000 0.78571 28 ACC 15 390.00000 0.78571 28 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 1.171875000000000E-002 Velocities reset to random values, time 141999.80 Velocities reset to random values, time 143999.80 Velocities reset to random values, time 145999.80 Velocities reset to random values, time 147999.80 Velocities reset to random values, time 149999.80 Velocities reset to random values, time 151999.80 Velocities reset to random values, time 153999.80 Velocities reset to random values, time 155999.80 Velocities reset to random values, time 157999.80 Velocities reset to random values, time 159999.80 REMD synchro at 800000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 395.421875000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 REMD exchange temp,ene 1 280.00000 -52.07185 -38.74603 44.83444 -86.71445 -62.69384 0.00000 0.00000 -3.72306 18.14203 -3.12132 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400.00000 -11.99711 -32.03993 23.94422 -31.07452 -21.42049 0.00000 0.00000 5.22354 7.66819 2.85221 0.00000 -22.77662 95.80940 3.66813 -0.84169 0.00000 -24.50629 14.05880 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61 350.00000 -22.31878 -34.69711 20.57860 -22.89530 -15.51575 0.00000 0.00000 1.15656 5.57186 1.11437 0.00000 -25.32586 84.13128 3.32576 -1.63552 0.00000 -30.97709 17.80908 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 62 370.00000 -5.26409 -24.80477 12.07922 -6.24478 -3.72383 0.00000 0.00000 5.42891 3.49849 3.47042 0.00000 -18.14969 86.65831 3.41848 -2.15959 0.00000 -16.03647 12.61420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 63 390.00000 0.39435 -27.89038 17.63680 -13.41702 -7.59154 0.00000 0.00000 7.08732 5.28793 5.54568 0.00000 -25.18697 120.13827 6.12124 -0.94683 0.00000 -24.47463 14.04046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 340.00000 -16.79689 -29.62618 22.65081 -32.34130 -20.78339 0.00000 0.00000 6.31919 7.37601 1.26707 0.00000 -29.87386 140.74420 4.74099 0.53496 0.00000 -24.64972 7.85417 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Enter exchnge, remd_m 4 nodes 64 remd_m(1) 4 i 15 i 15 nupa(0,i) 4 i 15 nupa(0,i) 4 i 11 nupa(0,i) 4 i 11 nupa(0,i) 4 i 11 nupa(0,i) 4 i 2 nupa(0,i) 4 i 2 nupa(0,i) 4 i 2 nupa(0,i) 4 i 52 nupa(0,i) 4 i 52 nupa(0,i) 4 i 38 nupa(0,i) 4 i 38 nupa(0,i) 4 i 38 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 4 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 43 nupa(0,i) 0 i 21 i 21 nupa(0,i) 4 i 21 nupa(0,i) 4 i 14 nupa(0,i) 4 i 14 nupa(0,i) 4 i 14 nupa(0,i) 4 i 45 nupa(0,i) 4 i 45 nupa(0,i) 4 i 45 nupa(0,i) 4 i 58 nupa(0,i) 4 i 58 nupa(0,i) 4 i 58 nupa(0,i) 4 i 58 nupa(0,i) 4 i 58 nupa(0,i) 4 i 58 nupa(0,i) 4 i 58 nupa(0,i) 4 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 59 nupa(0,i) 0 i 7 i 7 nupa(0,i) 4 i 10 nupa(0,i) 4 i 10 nupa(0,i) 4 i 26 nupa(0,i) 4 i 26 nupa(0,i) 4 i 26 nupa(0,i) 4 i 26 nupa(0,i) 4 i 26 nupa(0,i) 4 i 64 nupa(0,i) 4 i 64 nupa(0,i) 4 i 57 nupa(0,i) 4 i 57 nupa(0,i) 4 i 57 nupa(0,i) 4 i 57 nupa(0,i) 4 i 57 nupa(0,i) 4 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 57 nupa(0,i) 0 i 12 i 12 nupa(0,i) 4 i 21 nupa(0,i) 4 i 10 nupa(0,i) 4 i 10 nupa(0,i) 4 i 10 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 55 nupa(0,i) 4 i 47 nupa(0,i) 4 i 47 nupa(0,i) 4 i 47 nupa(0,i) 4 i 47 nupa(0,i) 4 i 47 nupa(0,i) 4 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 i 47 nupa(0,i) 0 NREP 16 ACC 1 250.00000 0.46875 32 ACC 2 260.00000 0.62500 32 ACC 3 270.00000 0.43750 32 ACC 4 280.00000 0.62500 32 ACC 5 290.00000 0.46875 32 ACC 6 300.00000 0.59375 32 ACC 7 310.00000 0.56250 32 ACC 8 320.00000 0.53125 32 ACC 9 330.00000 0.71875 32 ACC 10 340.00000 0.62500 32 ACC 11 350.00000 0.84375 32 ACC 12 360.00000 0.78125 32 ACC 13 370.00000 0.87500 32 ACC 14 380.00000 0.81250 32 ACC 15 390.00000 0.78125 32 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 Velocities reset to random values, time 161999.80 Velocities reset to random values, time 163999.80 Velocities reset to random values, time 165999.80 Velocities reset to random values, time 167999.80 Velocities reset to random values, time 169999.80 Velocities reset to random values, time 171999.80 Velocities reset to random values, time 173999.80 Velocities reset to random values, time 175999.80 Velocities reset to random values, time 177999.80 Velocities reset to random values, time 179999.80 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 444.828125000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 REMD exchange temp,ene 1 260.00000 -53.05046 -43.64371 51.48913 -99.24580 -70.74883 0.00000 0.00000 -2.95832 19.33026 -6.89229 0.00000 -32.24840 64.52998 10.87256 -1.48479 0.00000 -6.64787 13.87787 0.00000 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8.58372 6.05022 0.00000 -24.49791 75.53491 3.80991 1.16183 0.00000 -29.82200 16.32511 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 61 350.00000 -16.30915 -29.91166 16.57975 -17.42247 -7.97173 0.00000 0.00000 4.08768 7.31129 4.45394 0.00000 -24.58516 115.93895 1.21679 -2.54958 0.00000 -21.87724 11.58444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 62 360.00000 -17.28511 -36.64192 20.93870 -18.36594 -11.68551 0.00000 0.00000 12.23852 6.58285 4.73034 0.00000 -24.47606 86.40772 3.19786 -2.05700 0.00000 -27.50179 15.60732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 63 380.00000 -0.50854 -26.66959 16.28370 -13.54637 -8.04619 0.00000 0.00000 9.11006 6.33829 4.66442 0.00000 -20.75518 92.40807 0.82635 -0.96022 0.00000 -23.71824 20.59175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 64 340.00000 -18.94278 -33.46892 24.54267 -37.44145 -23.84012 0.00000 0.00000 0.48669 9.19666 0.58599 0.00000 -29.30414 106.25619 4.56106 -0.29898 0.00000 -23.60045 17.02635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Enter exchnge, remd_m 4 nodes 64 remd_m(1) 4 i 12 i 12 nupa(0,i) 4 i 15 nupa(0,i) 4 i 15 nupa(0,i) 4 i 11 nupa(0,i) 4 i 11 nupa(0,i) 4 i 27 nupa(0,i) 4 i 27 nupa(0,i) 4 i 50 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 6 nupa(0,i) 4 i 35 nupa(0,i) 4 i 35 nupa(0,i) 4 i 58 nupa(0,i) 4 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 58 nupa(0,i) 0 i 17 i 17 nupa(0,i) 4 i 33 nupa(0,i) 4 i 33 nupa(0,i) 4 i 20 nupa(0,i) 4 i 20 nupa(0,i) 4 i 19 nupa(0,i) 4 i 19 nupa(0,i) 4 i 50 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 4 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 39 nupa(0,i) 0 i 12 i 12 nupa(0,i) 4 i 23 nupa(0,i) 4 i 3 nupa(0,i) 4 i 3 nupa(0,i) 4 i 3 nupa(0,i) 4 i 42 nupa(0,i) 4 i 42 nupa(0,i) 4 i 42 nupa(0,i) 4 i 42 nupa(0,i) 4 i 61 nupa(0,i) 4 i 61 nupa(0,i) 4 i 40 nupa(0,i) 4 i 40 nupa(0,i) 4 i 40 nupa(0,i) 4 i 40 nupa(0,i) 4 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 40 nupa(0,i) 0 i 7 i 7 nupa(0,i) 4 i 23 nupa(0,i) 4 i 23 nupa(0,i) 4 i 11 nupa(0,i) 4 i 29 nupa(0,i) 4 i 29 nupa(0,i) 4 i 45 nupa(0,i) 4 i 2 nupa(0,i) 4 i 2 nupa(0,i) 4 i 2 nupa(0,i) 4 i 54 nupa(0,i) 4 i 54 nupa(0,i) 4 i 54 nupa(0,i) 4 i 54 nupa(0,i) 4 i 54 nupa(0,i) 4 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 i 54 nupa(0,i) 0 NREP 16 ACC 1 250.00000 0.41667 36 ACC 2 260.00000 0.63889 36 ACC 3 270.00000 0.41667 36 ACC 4 280.00000 0.63889 36 ACC 5 290.00000 0.44444 36 ACC 6 300.00000 0.61111 36 ACC 7 310.00000 0.52778 36 ACC 8 320.00000 0.52778 36 ACC 9 330.00000 0.72222 36 ACC 10 340.00000 0.63889 36 ACC 11 350.00000 0.83333 36 ACC 12 360.00000 0.77778 36 ACC 13 370.00000 0.88889 36 ACC 14 380.00000 0.80556 36 ACC 15 390.00000 0.80556 36 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 1.171875000000000E-002 Velocities reset to random values, time 181999.80 Velocities reset to random values, time 183999.80 Velocities reset to random values, time 185999.80 Velocities reset to random values, time 187999.80 Velocities reset to random values, time 189999.80 Velocities reset to random values, time 191999.80 Velocities reset to random values, time 193999.80 Velocities reset to random values, time 195999.80 Velocities reset to random values, time 197999.80 Velocities reset to random values, time 199999.80 REMD synchro at 1000000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 writing restart at the end of run =================================== Timing =================================== MD calculations setup: 1.17188E-02 Energy & gradient evaluation: 4.61539E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 4.94711E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 495.281250000000 sec