X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD.out_GB000;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD.out_GB000;h=1d79f2c0887fec0e9a18934fc7ae7349279000b5;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=05df6eff78d55eb41f7ade87762f0487bcd8d053;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.out_GB000 b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.out_GB000 index 05df6ef..1d79f2c 100644 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.out_GB000 +++ b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.out_GB000 @@ -5,50 +5,53 @@ 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 + /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga + p8g-sc + SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm Electrostatic potential file : - /users/czarek/UNRES/export_v3/PARAM/electr_631Gdp.parm + /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : - /users/czarek/UNRES/export_v3/PARAM/fourier_opt.parm.1igd_hc_iter3_3 + /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : - /users/czarek/UNRES/export_v3/PARAM/torsion_631Gdp.parm + /users/pk376/unres-git/unres/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 + /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat + Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm Bending parameter file : - /users/czarek/UNRES/export_v3/PARAM/thetaml.5parm + /users/pk376/unres-git/unres/PARAM/thetaml.5parm Rotamer parameter file : - /users/czarek/UNRES/export_v3/PARAM/scgauss.parm + /users/pk376/unres-git/unres/PARAM/scgauss.parm Threading database : - /users/czarek/UNRES/export_v3/PARAM/patterns.cart + /users/pk376/unres-git/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** - ### LAST MODIFIED 04/08/11 11:00AM by czarek + ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ - Version 2.5 build 36 - compiled Thu Dec 1 05:12:23 2011 - compiled by czarek@matrix.chem.cornell.edu + Version 2.5 build 302 + compiled Mon Jul 23 17:42:12 2012 + compiled by jal47@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 + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 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 + FC= ifort + OPT = -g -ip -w -CB FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... - 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... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... ++++ End of compile info ++++ Potential is GB , exponents are 6 12 @@ -58,8 +61,9 @@ 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 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 @@ -106,10 +110,10 @@ Velocities will be reset at random every 10000 steps 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 + mlist 2 2 2 2 2 2 + 2 2 2 2 2 2 + 2 2 2 2 + Total number of replicas 32 ============================== End of REMD run setup ============================= @@ -298,180 +302,110 @@ Replica exchange molecular dynamics (REMD) calculation. Calling chainbuild Calling REMD - MREMD 64 time before 0.558593750000000 + MREMD 32 time before 1.562500000000000E-002 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 + i2rep 1 1 2 2 3 3 4 4 5 5 + 6 6 7 7 8 8 9 9 10 10 11 + 11 12 12 13 13 14 14 15 15 16 16 i2set 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 1 1 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 +ifirst 1 2 + nupa 1: 3 4 ndowna 1: - nupa 2: 5 6 7 8 + nupa 2: 3 4 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 + nupa 3: 5 6 +ndowna 3: 1 2 + nupa 4: 5 6 +ndowna 4: 1 2 + nupa 5: 7 8 +ndowna 5: 3 4 + nupa 6: 7 8 +ndowna 6: 3 4 + nupa 7: 9 10 +ndowna 7: 5 6 + nupa 8: 9 10 +ndowna 8: 5 6 + nupa 9: 11 12 +ndowna 9: 7 8 + nupa 10: 11 12 +ndowna 10: 7 8 + nupa 11: 13 14 +ndowna 11: 9 10 + nupa 12: 13 14 +ndowna 12: 9 10 + nupa 13: 15 16 +ndowna 13: 11 12 + nupa 14: 15 16 +ndowna 14: 11 12 + nupa 15: 17 18 +ndowna 15: 13 14 + nupa 16: 17 18 +ndowna 16: 13 14 + nupa 17: 19 20 +ndowna 17: 15 16 + nupa 18: 19 20 +ndowna 18: 15 16 + nupa 19: 21 22 +ndowna 19: 17 18 + nupa 20: 21 22 +ndowna 20: 17 18 + nupa 21: 23 24 +ndowna 21: 19 20 + nupa 22: 23 24 +ndowna 22: 19 20 + nupa 23: 25 26 +ndowna 23: 21 22 + nupa 24: 25 26 +ndowna 24: 21 22 + nupa 25: 27 28 +ndowna 25: 23 24 + nupa 26: 27 28 +ndowna 26: 23 24 + nupa 27: 29 30 +ndowna 27: 25 26 + nupa 28: 29 30 +ndowna 28: 25 26 + nupa 29: 31 32 +ndowna 29: 27 28 + nupa 30: 31 32 +ndowna 30: 27 28 + nupa 31: +ndowna 31: 29 30 + nupa 32: +ndowna 32: 29 30 REMD Temperature: 250.00000 ====================MD calculation start==================== Initial velocities randomly generated Initial velocities - 0 0.12886 0.05495 0.00594 0.00000 0.00000 0.00000 + 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 -0.15678 -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 + 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 + 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 + 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 + 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 + 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 + 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 + 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 + 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 + 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 + 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 + 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 + 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 + 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 + 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 + 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 + 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 + 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 + 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 + 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 + 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: - -1.398625787343875E-017 -2.031580523222126E-017 -5.717010517610002E-018 + 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018 alpha-carbon coordinates centroid coordinates @@ -527,7 +461,7 @@ D 22 3.800 90.000 180.000 0.000 180.000 180.000 Virtual-chain energies: -EVDW= -1.947821E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW= -1.680592E+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) @@ -536,7 +470,7 @@ 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.) +EHPB= 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) @@ -548,5558 +482,4070 @@ 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) +ETOT= 2.499553E+01 (total) Initial: - Kinetic energy 2.17187E+01 - potential energy 2.13805E+01 - total energy 4.30992E+01 + Kinetic energy 2.63515E+01 + potential energy 2.49955E+01 + total energy 5.13470E+01 - maximum acceleration 9.38160E-01 + maximum acceleration 7.10627E-01 - Setup time 0.570312500000000 + Setup time 2.343750000000000E-002 + acceleration/energy drift too large 6.01872884623843 + 20.2592193941127 split increased to 2 itime 139 + itsplit 1 + acceleration/energy drift too large 5.27112114968694 + 24.5947094282993 split increased to 2 itime 811 + itsplit 1 + acceleration/energy drift too large 4.11749741993015 + 10.0233573756981 split increased to 2 itime 812 + itsplit 1 + acceleration/energy drift too large 6.78156239205624 + 46.6376162381685 split increased to 2 itime 1036 + itsplit 1 + acceleration/energy drift too large 9.31079499697821 + 31.7226708145899 split increased to 2 itime 2891 + itsplit 1 + acceleration/energy drift too large 6.21988967563635 + 16.7074784854902 split increased to 2 itime 3759 + itsplit 1 + acceleration/energy drift too large 1.80361188606243 + 12.1415737284860 split increased to 2 itime 4945 + itsplit 1 + acceleration/energy drift too large 5.12402735643209 + 29.4650551506901 split increased to 2 itime 5095 + itsplit 1 + acceleration/energy drift too large 2.83404312115991 + 14.2652706563271 split increased to 2 itime 5279 + itsplit 1 + acceleration/energy drift too large 3.34004923031108 + 13.9147219048335 split increased to 2 itime 5456 + itsplit 1 + acceleration/energy drift too large 3.94199203323793 + 14.7105414366802 split increased to 2 itime 5684 + itsplit 1 + acceleration/energy drift too large 4.58176126929386 + 18.9652642544041 split increased to 2 itime 6659 + itsplit 1 + acceleration/energy drift too large 4.23308137134488 + 20.0605747926315 split increased to 2 itime 7737 + itsplit 1 + acceleration/energy drift too large 5.69874662777226 + 13.1487157869994 split increased to 2 itime 8176 + itsplit 1 + acceleration/energy drift too large 8.80799290368255 + 36.1731351413900 split increased to 2 itime 8328 + itsplit 1 + acceleration/energy drift too large 4.83324003078720 + 10.4766940200828 split increased to 2 itime 8736 + itsplit 1 + acceleration/energy drift too large 2.74481026144746 + 15.5635977279567 split increased to 2 itime 9154 + itsplit 1 Velocities reset to random values, time 1999.80 + acceleration/energy drift too large 14.0404045922975 + 68.7798479910309 split increased to 2 itime 10160 + itsplit 1 + acceleration/energy drift too large 1.50316818806266 + 10.5002113048853 split increased to 2 itime 10590 + itsplit 1 + acceleration/energy drift too large 5.43166515803004 + 13.9130864336143 split increased to 2 itime 11052 + itsplit 1 + acceleration/energy drift too large 4.18833595053208 + 22.5560767264168 split increased to 2 itime 12025 + itsplit 1 + acceleration/energy drift too large 5.05652196479640 + 14.4921485139768 split increased to 2 itime 13325 + itsplit 1 + acceleration/energy drift too large 4.45939796981960 + 16.5366763212833 split increased to 2 itime 15176 + itsplit 1 + acceleration/energy drift too large 2.65463078527267 + 16.4090157418096 split increased to 2 itime 16444 + itsplit 1 + acceleration/energy drift too large 4.83718887683354 + 14.1174528410817 split increased to 2 itime 17097 + itsplit 1 + acceleration/energy drift too large 6.31119970893411 + 16.8460396165817 split increased to 2 itime 19697 + itsplit 1 + acceleration/energy drift too large 4.02987312329386 + 10.3471546915559 split increased to 2 itime 19819 + itsplit 1 + acceleration/energy drift too large 3.99202782706859 + 10.0203344095428 split increased to 2 itime 19834 + itsplit 1 Velocities reset to random values, time 3999.80 + acceleration/energy drift too large 6.16108168523388 + 17.6884977232375 split increased to 2 itime 22438 + itsplit 1 + acceleration/energy drift too large 2.32814200502473 + 10.4235372979880 split increased to 4 itime 22438 + itsplit 1 + acceleration/energy drift too large 6.04820859670261 + 17.2116778245396 split increased to 2 itime 22949 + itsplit 1 + acceleration/energy drift too large 9.39321822080475 + 40.3009380499136 split increased to 2 itime 24190 + itsplit 1 + acceleration/energy drift too large 12.2349397254060 + 65.3702132086642 split increased to 2 itime 25430 + itsplit 1 + acceleration/energy drift too large 3.56592545350488 + 18.7333147770938 split increased to 2 itime 26054 + itsplit 1 + acceleration/energy drift too large 4.94539499627627 + 11.7236757967914 split increased to 2 itime 27422 + itsplit 1 + acceleration/energy drift too large 6.34859604644822 + 15.8808952575016 split increased to 2 itime 28830 + itsplit 1 + acceleration/energy drift too large 7.97849023708925 + 18.7636280341567 split increased to 2 itime 29314 + itsplit 1 Velocities reset to random values, time 5999.80 + acceleration/energy drift too large 5.71322468319090 + 13.0840605575853 split increased to 2 itime 30269 + itsplit 1 + acceleration/energy drift too large 6.08204819236797 + 11.5030063880184 split increased to 2 itime 32467 + itsplit 1 + acceleration/energy drift too large 4.62814684819236 + 15.4269491395818 split increased to 2 itime 33071 + itsplit 1 + acceleration/energy drift too large 4.70153961675083 + 13.2205867635956 split increased to 2 itime 37548 + itsplit 1 + acceleration/energy drift too large 4.25311269514877 + 12.1931048233601 split increased to 2 itime 37870 + itsplit 1 Velocities reset to random values, time 7999.80 + acceleration/energy drift too large 3.85720530076065 + 10.7533701949358 split increased to 2 itime 40923 + itsplit 1 + acceleration/energy drift too large 4.70796821872959 + 10.0261038188810 split increased to 2 itime 42324 + itsplit 1 + acceleration/energy drift too large 3.96818438961114 + 10.8885252102699 split increased to 2 itime 42612 + itsplit 1 + acceleration/energy drift too large 4.09393162352054 + 11.5790376309746 split increased to 2 itime 43050 + itsplit 1 + acceleration/energy drift too large 4.11712862523380 + 11.0072201435151 split increased to 2 itime 44766 + itsplit 1 + acceleration/energy drift too large 2.35382036918792 + 13.3099228493673 split increased to 2 itime 45474 + itsplit 1 + acceleration/energy drift too large 1.94630935135251 + 10.9177661801165 split increased to 2 itime 46476 + itsplit 1 + acceleration/energy drift too large 2.06980925461797 + 11.8933888628329 split increased to 2 itime 47581 + itsplit 1 + acceleration/energy drift too large 9.10461204955003 + 26.4122572834987 split increased to 2 itime 47995 + itsplit 1 + acceleration/energy drift too large 7.65514960946350 + 16.0520658295329 split increased to 2 itime 48706 + itsplit 1 + acceleration/energy drift too large 5.00524961909485 + 15.1658758532439 split increased to 2 itime 48825 + itsplit 1 Velocities reset to random values, time 9999.80 + acceleration/energy drift too large 4.96256603098756 + 18.3691428119523 split increased to 2 itime 51876 + itsplit 1 + acceleration/energy drift too large 6.17016796366666 + 21.0175151708704 split increased to 2 itime 53149 + itsplit 1 + acceleration/energy drift too large 5.29951934386337 + 31.9533628880177 split increased to 2 itime 53272 + itsplit 1 + acceleration/energy drift too large 4.68375061639108 + 12.7060473695889 split increased to 2 itime 53395 + itsplit 1 + acceleration/energy drift too large 3.20466394431315 + 19.7717416088959 split increased to 2 itime 53446 + itsplit 1 + acceleration/energy drift too large 4.85961281423604 + 11.0926402202715 split increased to 2 itime 54681 + itsplit 1 + acceleration/energy drift too large 4.14153258922024 + 12.0395465482629 split increased to 2 itime 56699 + itsplit 1 + acceleration/energy drift too large 2.72601920768183 + 12.3525016323719 split increased to 2 itime 58003 + itsplit 1 + acceleration/energy drift too large 6.55696556129599 + 14.2429255435316 split increased to 2 itime 58834 + itsplit 1 Velocities reset to random values, time 11999.80 + acceleration/energy drift too large 7.12474949730125 + 22.0427565925556 split increased to 2 itime 61766 + itsplit 1 + acceleration/energy drift too large 4.57337960000594 + 13.0230047455612 split increased to 2 itime 61925 + itsplit 1 + acceleration/energy drift too large 5.02909377016599 + 11.6681422766353 split increased to 2 itime 62314 + itsplit 1 + acceleration/energy drift too large 6.35545410294304 + 13.7955727228278 split increased to 2 itime 62315 + itsplit 1 + acceleration/energy drift too large 3.84637140197231 + 15.8731664253529 split increased to 2 itime 62390 + itsplit 1 + acceleration/energy drift too large 7.51463114258450 + 37.0097708173328 split increased to 2 itime 62628 + itsplit 1 + acceleration/energy drift too large 2.74527858013029 + 18.5089597227240 split increased to 2 itime 63937 + itsplit 1 + acceleration/energy drift too large 3.02629594123442 + 15.2557094699447 split increased to 2 itime 67453 + itsplit 1 + acceleration/energy drift too large 4.88402970109660 + 12.8773440495137 split increased to 2 itime 67756 + itsplit 1 Velocities reset to random values, time 13999.80 + acceleration/energy drift too large 4.64262254089198 + 12.9253616962702 split increased to 2 itime 70092 + itsplit 1 + acceleration/energy drift too large 6.53041013165571 + 25.3486436718531 split increased to 2 itime 70359 + itsplit 1 + acceleration/energy drift too large 7.57807972570140 + 25.2793900559892 split increased to 2 itime 72857 + itsplit 1 + acceleration/energy drift too large 9.29548902353072 + 42.5960306524631 split increased to 2 itime 72991 + itsplit 1 + acceleration/energy drift too large 5.75244529897706 + 10.9510885251213 split increased to 2 itime 73642 + itsplit 1 + acceleration/energy drift too large 11.4395965515086 + 60.0948035321383 split increased to 2 itime 74388 + itsplit 1 + acceleration/energy drift too large 2.22631705367035 + 11.4713659959425 split increased to 2 itime 76683 + itsplit 1 + acceleration/energy drift too large 9.84608215173027 + 34.3450966126282 split increased to 2 itime 77552 + itsplit 1 + acceleration/energy drift too large 4.20929349125431 + 17.9775830371482 split increased to 2 itime 79436 + itsplit 1 + acceleration/energy drift too large 4.61379006684879 + 20.2989056521177 split increased to 2 itime 79589 + itsplit 1 Velocities reset to random values, time 15999.80 + acceleration/energy drift too large 5.50108596343538 + 10.6878119019872 split increased to 2 itime 80008 + itsplit 1 + acceleration/energy drift too large 2.37118338977475 + 10.3256968971107 split increased to 2 itime 81194 + itsplit 1 + acceleration/energy drift too large 4.31667605360844 + 15.2052353631072 split increased to 2 itime 83700 + itsplit 1 + acceleration/energy drift too large 4.82637085599304 + 23.3381873707151 split increased to 2 itime 84232 + itsplit 1 + acceleration/energy drift too large 4.96954630655769 + 30.7957769669266 split increased to 2 itime 84269 + itsplit 1 + acceleration/energy drift too large 3.85455979578227 + 13.9604757007354 split increased to 2 itime 84376 + itsplit 1 + acceleration/energy drift too large 2.67927691395306 + 12.2165085498758 split increased to 2 itime 86011 + itsplit 1 + acceleration/energy drift too large 2.91031747948615 + 13.1206077770531 split increased to 2 itime 86348 + itsplit 1 + acceleration/energy drift too large 6.77072466643258 + 18.4549273126829 split increased to 2 itime 88337 + itsplit 1 + acceleration/energy drift too large 5.03953151137243 + 12.7177514592325 split increased to 2 itime 89436 + itsplit 1 Velocities reset to random values, time 17999.80 + acceleration/energy drift too large 2.11777019420856 + 10.7749222926264 split increased to 2 itime 92164 + itsplit 1 + acceleration/energy drift too large 1.90319180289364 + 10.2714078201419 split increased to 2 itime 94344 + itsplit 1 + acceleration/energy drift too large 4.49449982744576 + 16.6526232289962 split increased to 2 itime 98465 + itsplit 1 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 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 48.9648437500000 0.000000000000000E+000 + REMD gather times= 40.9687500000000 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 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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 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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 4 - i 4 nupa(0,i) 4 - i 4 nupa(0,i) 4 - i 4 nupa(0,i) 4 - i 4 nupa(0,i) 4 - i 4 nupa(0,i) 4 - i 27 nupa(0,i) 4 - i 26 nupa(0,i) 4 - i 44 nupa(0,i) 4 - i 44 nupa(0,i) 4 - i 42 nupa(0,i) 4 - i 42 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 0.75000 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 +ACC 1 250.00000 0.50000 2 +ACC 2 260.00000 0.50000 2 +ACC 3 270.00000 0.50000 2 +ACC 4 280.00000 1.00000 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 0.50000 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 1.00000 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 + acceleration/energy drift too large 5.30479153111135 + 32.7183846714053 split increased to 2 itime 100827 + itsplit 1 + acceleration/energy drift too large 9.22099333317887 + 37.7678774510184 split increased to 2 itime 101064 + itsplit 1 + acceleration/energy drift too large 6.83705434534516 + 19.7948572520227 split increased to 2 itime 103347 + itsplit 1 + acceleration/energy drift too large 3.62758568381967 + 13.3868723618269 split increased to 2 itime 104771 + itsplit 1 + acceleration/energy drift too large 1.28740660298988 + 10.9625518324737 split increased to 2 itime 104877 + itsplit 1 + acceleration/energy drift too large 3.00359038965876 + 10.9089748353496 split increased to 2 itime 105225 + itsplit 1 + acceleration/energy drift too large 6.59710964322336 + 19.9436512291436 split increased to 2 itime 105571 + itsplit 1 + acceleration/energy drift too large 2.59450950912824 + 15.9477257800052 split increased to 2 itime 107435 + itsplit 1 + acceleration/energy drift too large 11.8469126797054 + 62.6720329303470 split increased to 2 itime 109698 + itsplit 1 Velocities reset to random values, time 21999.80 + acceleration/energy drift too large 4.67667714775613 + 14.3220169779296 split increased to 2 itime 114515 + itsplit 1 + acceleration/energy drift too large 1.47149135649588 + 13.2849595556945 split increased to 2 itime 114516 + itsplit 1 + acceleration/energy drift too large 6.53334308136208 + 17.1429048544320 split increased to 2 itime 114687 + itsplit 1 + acceleration/energy drift too large 5.49126088265693 + 15.0726841996235 split increased to 2 itime 116232 + itsplit 1 + acceleration/energy drift too large 2.35083952362108 + 16.2615651242920 split increased to 2 itime 119069 + itsplit 1 + acceleration/energy drift too large 2.53374937388076 + 13.7890630887510 split increased to 2 itime 119365 + itsplit 1 + acceleration/energy drift too large 5.68869941458716 + 17.1251864508609 split increased to 2 itime 119589 + itsplit 1 Velocities reset to random values, time 23999.80 + acceleration/energy drift too large 3.46875069672194 + 14.1650871917352 split increased to 2 itime 120024 + itsplit 1 + acceleration/energy drift too large 5.35983273753198 + 17.7545992959714 split increased to 2 itime 120722 + itsplit 1 + acceleration/energy drift too large 2.69115114165305 + 12.5578282153985 split increased to 2 itime 121072 + itsplit 1 + acceleration/energy drift too large 8.92426812054165 + 43.0380153963682 split increased to 2 itime 121593 + itsplit 1 + acceleration/energy drift too large 2.80862827736768 + 17.8780743426604 split increased to 4 itime 121593 + itsplit 1 + acceleration/energy drift too large 6.44963434250421 + 27.0704195221939 split increased to 2 itime 123932 + itsplit 1 + acceleration/energy drift too large 11.4204880014522 + 77.2449800161233 split increased to 2 itime 125528 + itsplit 1 + acceleration/energy drift too large 6.26956083802194 + 15.0033705470759 split increased to 2 itime 129953 + itsplit 1 Velocities reset to random values, time 25999.80 + acceleration/energy drift too large 11.9950337692422 + 66.7445687178871 split increased to 2 itime 131446 + itsplit 1 + acceleration/energy drift too large 7.39799040535664 + 25.4558017873048 split increased to 2 itime 133388 + itsplit 1 + acceleration/energy drift too large 7.80533028372326 + 49.8575549355695 split increased to 2 itime 133766 + itsplit 1 + acceleration/energy drift too large 4.57106664339688 + 11.5383805377247 split increased to 2 itime 135200 + itsplit 1 + acceleration/energy drift too large 2.46638430907786 + 12.0236663284555 split increased to 2 itime 138415 + itsplit 1 Velocities reset to random values, time 27999.80 + acceleration/energy drift too large 4.09953985498909 + 11.4755856424183 split increased to 2 itime 140183 + itsplit 1 + acceleration/energy drift too large 3.04683218402603 + 11.2554979946582 split increased to 2 itime 140926 + itsplit 1 + acceleration/energy drift too large 3.79217439911290 + 10.8635749654404 split increased to 2 itime 142747 + itsplit 1 + acceleration/energy drift too large 3.26775080400935 + 19.8580527907864 split increased to 2 itime 143947 + itsplit 1 + acceleration/energy drift too large 6.91951069605565 + 21.0009780640194 split increased to 2 itime 144124 + itsplit 1 + acceleration/energy drift too large 4.23198220778981 + 11.7038874075694 split increased to 2 itime 144960 + itsplit 1 + acceleration/energy drift too large 3.61395855980471 + 26.7041938628218 split increased to 2 itime 145575 + itsplit 1 + acceleration/energy drift too large 9.06140948726832 + 38.5046050873916 split increased to 2 itime 146889 + itsplit 1 + acceleration/energy drift too large 4.36632722688913 + 14.8000149348647 split increased to 2 itime 148748 + itsplit 1 + acceleration/energy drift too large 4.54092210925177 + 13.4100664026597 split increased to 2 itime 149897 + itsplit 1 Velocities reset to random values, time 29999.80 + acceleration/energy drift too large 6.47119178764283 + 10.7719348396560 split increased to 2 itime 151203 + itsplit 1 + acceleration/energy drift too large 8.00413343430371 + 25.0047637139609 split increased to 2 itime 152674 + itsplit 1 + acceleration/energy drift too large 8.11033650851310 + 43.2921294888434 split increased to 2 itime 153906 + itsplit 1 + acceleration/energy drift too large 5.73774808748230 + 41.3121996205828 split increased to 2 itime 154566 + itsplit 1 + acceleration/energy drift too large 4.83658630972499 + 11.2263777037460 split increased to 2 itime 156598 + itsplit 1 + acceleration/energy drift too large 15.4574211568038 + 110.492945675102 split increased to 2 itime 157700 + itsplit 1 + acceleration/energy drift too large 2.33923685921131 + 11.1333985374754 split increased to 4 itime 157700 + itsplit 2 + acceleration/energy drift too large 2.67362685257378 + 24.5366014360706 split increased to 2 itime 157902 + itsplit 1 + acceleration/energy drift too large 4.20358949652687 + 15.5833076545541 split increased to 2 itime 158586 + itsplit 1 + acceleration/energy drift too large 7.17712699417804 + 26.9852030152952 split increased to 2 itime 159307 + itsplit 1 Velocities reset to random values, time 31999.80 + acceleration/energy drift too large 3.24794940144217 + 14.2734384626896 split increased to 2 itime 160193 + itsplit 1 + acceleration/energy drift too large 3.43970294419817 + 10.1171354204279 split increased to 2 itime 160199 + itsplit 1 + acceleration/energy drift too large 2.06897556646671 + 10.6296009166735 split increased to 2 itime 160200 + itsplit 1 + acceleration/energy drift too large 2.77169775964682 + 14.7755942435251 split increased to 2 itime 160211 + itsplit 1 + acceleration/energy drift too large 3.42977414913289 + 11.8186996365778 split increased to 2 itime 160217 + itsplit 1 + acceleration/energy drift too large 3.50975405150415 + 15.0678438787267 split increased to 2 itime 162389 + itsplit 1 + acceleration/energy drift too large 3.41646887105571 + 13.0056729464677 split increased to 2 itime 162559 + itsplit 1 + acceleration/energy drift too large 4.20560385169009 + 12.6608673993539 split increased to 2 itime 162629 + itsplit 1 + acceleration/energy drift too large 8.85761141711838 + 34.9170962666287 split increased to 2 itime 163319 + itsplit 1 + acceleration/energy drift too large 3.06853395465094 + 23.2095134557028 split increased to 2 itime 165420 + itsplit 1 + acceleration/energy drift too large 11.5215696811755 + 73.0001952199420 split increased to 2 itime 167940 + itsplit 1 + acceleration/energy drift too large 14.2581978392574 + 78.8414676738210 split increased to 2 itime 168392 + itsplit 1 + acceleration/energy drift too large 8.11137643447097 + 25.7749786429328 split increased to 2 itime 168987 + itsplit 1 Velocities reset to random values, time 33999.80 + acceleration/energy drift too large 4.94449710560333 + 27.5960117047999 split increased to 2 itime 170962 + itsplit 1 + acceleration/energy drift too large 5.80114466418178 + 37.0142957243123 split increased to 2 itime 171123 + itsplit 1 + acceleration/energy drift too large 8.17697353258330 + 32.5607784627130 split increased to 2 itime 171238 + itsplit 1 + acceleration/energy drift too large 4.67706335661793 + 13.8446094467380 split increased to 2 itime 171951 + itsplit 1 + acceleration/energy drift too large 3.55821361094147 + 12.6928119421075 split increased to 2 itime 172153 + itsplit 1 + acceleration/energy drift too large 2.68882159975445 + 18.7046804242565 split increased to 2 itime 172383 + itsplit 1 + acceleration/energy drift too large 4.81339966386691 + 11.0429044904753 split increased to 2 itime 173978 + itsplit 1 + acceleration/energy drift too large 6.44559547568225 + 17.5187311550819 split increased to 2 itime 175581 + itsplit 1 Velocities reset to random values, time 35999.80 + acceleration/energy drift too large 7.63015780686967 + 38.2167304588196 split increased to 2 itime 181534 + itsplit 1 + acceleration/energy drift too large 4.24586808539030 + 27.1452160067227 split increased to 2 itime 184738 + itsplit 1 + acceleration/energy drift too large 2.52604350435751 + 12.8679021516249 split increased to 2 itime 185131 + itsplit 1 + acceleration/energy drift too large 3.07991978539439 + 18.4856171599058 split increased to 2 itime 187016 + itsplit 1 + acceleration/energy drift too large 17.2341559140548 + 109.558196953544 split increased to 2 itime 187263 + itsplit 1 + acceleration/energy drift too large 2.70407111680038 + 11.9766440019272 split increased to 2 itime 187797 + itsplit 1 + acceleration/energy drift too large 2.85601163420964 + 10.4667912218996 split increased to 2 itime 187962 + itsplit 1 + acceleration/energy drift too large 3.54860371888249 + 17.0409764352721 split increased to 2 itime 189108 + itsplit 1 Velocities reset to random values, time 37999.80 + acceleration/energy drift too large 4.17545222375564 + 14.0350918790853 split increased to 2 itime 190536 + itsplit 1 + acceleration/energy drift too large 5.38725125175909 + 13.7194815171194 split increased to 2 itime 192983 + itsplit 1 + acceleration/energy drift too large 4.13121779390983 + 10.4707404865971 split increased to 2 itime 195632 + itsplit 1 + acceleration/energy drift too large 2.69929022213329 + 13.1670958223454 split increased to 2 itime 195633 + itsplit 1 + acceleration/energy drift too large 4.30213556284370 + 16.6021758474957 split increased to 2 itime 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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 + REMD gather times= 82.4257812500000 0.000000000000000E+000 + REMD writing rst time= 7.812500000000000E-003 + REMD writing traj time= 0.000000000000000E+000 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 +ACC 1 250.00000 0.25000 4 +ACC 2 260.00000 0.25000 4 +ACC 3 270.00000 0.50000 4 +ACC 4 280.00000 0.75000 4 +ACC 5 290.00000 1.00000 4 +ACC 6 300.00000 0.75000 4 +ACC 7 310.00000 0.50000 4 +ACC 8 320.00000 0.75000 4 +ACC 9 330.00000 0.50000 4 +ACC 10 340.00000 0.50000 4 +ACC 11 350.00000 1.00000 4 +ACC 12 360.00000 0.75000 4 +ACC 13 370.00000 1.00000 4 +ACC 14 380.00000 1.00000 4 +ACC 15 390.00000 1.00000 4 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 + REMD exchange time= 1.171875000000000E-002 + acceleration/energy drift too large 7.30090016283820 + 15.7095332932774 split increased to 2 itime 200041 + itsplit 1 + acceleration/energy drift too large 2.42357508774481 + 13.8339712481104 split increased to 2 itime 201335 + itsplit 1 + acceleration/energy drift too large 2.56339983715425 + 16.0371804329780 split increased to 2 itime 201526 + itsplit 1 + acceleration/energy drift too large 7.55589930988574 + 24.6175594354758 split increased to 2 itime 202603 + itsplit 1 + acceleration/energy drift too large 2.93841099794953 + 18.6718639219353 split increased to 2 itime 207848 + itsplit 1 + acceleration/energy drift too large 6.57747310707990 + 24.5034800133647 split increased to 2 itime 208740 + itsplit 1 + acceleration/energy drift too large 2.83168809868655 + 16.7704745262047 split increased to 2 itime 209346 + itsplit 1 + acceleration/energy drift too large 3.76135969385638 + 10.4831455893703 split increased to 2 itime 209988 + itsplit 1 Velocities reset to random values, time 41999.80 + acceleration/energy drift too large 2.68658560955684 + 20.0265063324112 split increased to 2 itime 211006 + itsplit 1 + acceleration/energy drift too large 7.00458441848942 + 22.0926248300972 split increased to 2 itime 212729 + itsplit 1 + acceleration/energy drift too large 2.30068733485124 + 12.1738774115241 split increased to 2 itime 212950 + itsplit 1 + acceleration/energy drift too large 8.55397300503514 + 31.6111139472683 split increased to 2 itime 213200 + itsplit 1 + acceleration/energy drift too large 2.12345485781168 + 14.9237985195986 split increased to 2 itime 213449 + itsplit 1 + acceleration/energy drift too large 9.11976435795469 + 52.2898887375870 split increased to 2 itime 213545 + itsplit 1 + acceleration/energy drift too large 2.88176433900706 + 11.7912237553042 split increased to 2 itime 214716 + itsplit 1 Velocities reset to random values, time 43999.80 + acceleration/energy drift too large 4.76808917908119 + 15.9308946339895 split increased to 2 itime 220144 + itsplit 1 + acceleration/energy drift too large 2.36642618455310 + 11.0144061062010 split increased to 2 itime 221270 + itsplit 1 + acceleration/energy drift too large 2.92527334489512 + 15.6715426426950 split increased to 2 itime 221668 + itsplit 1 + acceleration/energy drift too large 3.59894411448008 + 11.1107191014724 split increased to 2 itime 222058 + itsplit 1 + acceleration/energy drift too large 5.78835431098490 + 13.3093708837810 split increased to 2 itime 224122 + itsplit 1 + acceleration/energy drift too large 3.99231761831174 + 12.8986251999848 split increased to 2 itime 225566 + itsplit 1 + acceleration/energy drift too large 5.03770169547065 + 14.4393902079831 split increased to 2 itime 226145 + itsplit 1 + acceleration/energy drift too large 10.3554665602495 + 51.5033654655858 split increased to 2 itime 228607 + itsplit 1 Velocities reset to random values, time 45999.80 + acceleration/energy drift too large 8.05806531710266 + 28.8555573947498 split increased to 2 itime 231119 + itsplit 1 + acceleration/energy drift too large 3.60727368031391 + 22.0785135191138 split increased to 2 itime 234080 + itsplit 1 + acceleration/energy drift too large 1.70525784718388 + 10.7413446217379 split increased to 2 itime 235449 + itsplit 1 + acceleration/energy drift too large 1.57628025985414 + 11.1728863903929 split increased to 2 itime 235708 + itsplit 1 + acceleration/energy drift too large 3.79752381663291 + 24.4572348002863 split increased to 2 itime 235813 + itsplit 1 + acceleration/energy drift too large 3.65596796870913 + 23.1880298720412 split increased to 2 itime 238988 + itsplit 1 + acceleration/energy drift too large 2.71936314809597 + 18.8825708665668 split increased to 2 itime 239232 + itsplit 1 Velocities reset to random values, time 47999.80 + acceleration/energy drift too large 2.47032591107281 + 10.9075046296878 split increased to 2 itime 245214 + itsplit 1 + acceleration/energy drift too large 6.68159249653997 + 23.4360536297165 split increased to 2 itime 246124 + itsplit 1 + acceleration/energy drift too large 5.17277593040770 + 11.4891680647349 split increased to 2 itime 249861 + itsplit 1 Velocities reset to random values, time 49999.80 + acceleration/energy drift too large 5.15567827352112 + 14.6234668383740 split increased to 2 itime 252279 + itsplit 1 + acceleration/energy drift too large 5.45218898768761 + 19.6740849541865 split increased to 2 itime 253840 + itsplit 1 + acceleration/energy drift too large 4.27674928918327 + 12.0560902957838 split increased to 2 itime 256317 + itsplit 1 + acceleration/energy drift too large 5.89510846708766 + 20.1060453055151 split increased to 2 itime 257318 + itsplit 1 Velocities reset to random values, time 51999.80 + acceleration/energy drift too large 5.92801510090747 + 22.8305382087534 split increased to 2 itime 260439 + itsplit 1 + acceleration/energy drift too large 6.18507516147294 + 19.0999571280660 split increased to 2 itime 263163 + itsplit 1 + acceleration/energy drift too large 7.24020986098480 + 31.4291107757521 split increased to 2 itime 266460 + itsplit 1 + acceleration/energy drift too large 6.04665066325909 + 13.2045410376898 split increased to 2 itime 266886 + itsplit 1 + acceleration/energy drift too large 4.66026841148865 + 20.5167921658422 split increased to 2 itime 266956 + itsplit 1 + acceleration/energy drift too large 5.70423760883707 + 15.4259467242031 split increased to 2 itime 268777 + itsplit 1 + acceleration/energy drift too large 7.53428887904614 + 20.2300158871391 split increased to 2 itime 269194 + itsplit 1 + acceleration/energy drift too large 2.60621408685723 + 16.3155411539841 split increased to 2 itime 269853 + itsplit 1 Velocities reset to random values, time 53999.80 + acceleration/energy drift too large 5.74325060053348 + 15.4945115980728 split increased to 2 itime 270770 + itsplit 1 + acceleration/energy drift too large 9.87939218979541 + 33.7837453874661 split increased to 2 itime 276194 + itsplit 1 + acceleration/energy drift too large 5.21156391837195 + 10.0979936026060 split increased to 2 itime 276527 + itsplit 1 + acceleration/energy drift too large 6.14672081204588 + 16.5305278849373 split increased to 2 itime 277215 + itsplit 1 + acceleration/energy drift too large 8.62006136446299 + 33.8226291806146 split increased to 2 itime 277544 + itsplit 1 + acceleration/energy drift too large 2.60884468541901 + 12.7434801487574 split increased to 4 itime 277544 + itsplit 1 + acceleration/energy drift too large 5.16077804443159 + 11.8794425656279 split increased to 2 itime 277758 + itsplit 1 + acceleration/energy drift too large 4.94426554045047 + 14.8093307012506 split increased to 2 itime 277904 + itsplit 1 Velocities reset to random values, time 55999.80 + acceleration/energy drift too large 7.17459655174860 + 13.2412304825822 split increased to 2 itime 282778 + itsplit 1 + acceleration/energy drift too large 4.22641348778808 + 10.1440059139484 split increased to 2 itime 284911 + itsplit 1 + acceleration/energy drift too large 4.64582996423248 + 15.4837273910564 split increased to 2 itime 286473 + itsplit 1 + acceleration/energy drift too large 4.08595625781387 + 11.1460974323839 split increased to 2 itime 286933 + itsplit 1 + acceleration/energy drift too large 2.19067749869458 + 11.8843351515195 split increased to 2 itime 287486 + itsplit 1 Velocities reset to random values, time 57999.80 + acceleration/energy drift too large 4.57648020139244 + 12.5786733316445 split increased to 2 itime 290348 + itsplit 1 + acceleration/energy drift too large 5.80267876042894 + 17.1998318064312 split increased to 2 itime 291055 + itsplit 1 + acceleration/energy drift too large 8.40274351953998 + 39.4857927014631 split increased to 2 itime 292852 + itsplit 1 + acceleration/energy drift too large 8.53178193741574 + 35.1859515915814 split increased to 2 itime 296389 + itsplit 1 + acceleration/energy drift too large 2.40076289210309 + 18.2372146671887 split increased to 2 itime 296736 + itsplit 1 + acceleration/energy drift too large 1.66755721706243 + 11.3829331634424 split increased to 2 itime 296804 + itsplit 1 + acceleration/energy drift too large 4.95069416582966 + 16.5582299633402 split increased to 2 itime 297326 + itsplit 1 + acceleration/energy drift too large 5.44096351126932 + 13.0203131736102 split increased to 2 itime 297849 + itsplit 1 + acceleration/energy drift too large 1.96041354960641 + 13.2275501941364 split increased to 2 itime 299073 + itsplit 1 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 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 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 -21.65285 6.60587 0.00000 - 0.00000 0.00000 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nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 30 nupa(0,i) 0 - i 7 - i 7 nupa(0,i) 4 - i 24 nupa(0,i) 4 - i 24 nupa(0,i) 4 - i 6 nupa(0,i) 4 - i 6 nupa(0,i) 4 - i 28 nupa(0,i) 4 - i 28 nupa(0,i) 4 - i 25 nupa(0,i) 4 - i 25 nupa(0,i) 4 - i 25 nupa(0,i) 4 - i 54 nupa(0,i) 4 - i 54 nupa(0,i) 4 - i 62 nupa(0,i) 4 - i 62 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 + REMD gather times= 124.101562500000 0.000000000000000E+000 + REMD writing rst time= 7.812500000000000E-003 + REMD writing traj time= 0.000000000000000E+000 NREP 16 -ACC 1 250.00000 0.66667 12 -ACC 2 260.00000 0.91667 12 -ACC 3 270.00000 0.50000 12 -ACC 4 280.00000 0.66667 12 -ACC 5 290.00000 0.66667 12 -ACC 6 300.00000 0.50000 12 -ACC 7 310.00000 0.41667 12 -ACC 8 320.00000 0.58333 12 -ACC 9 330.00000 0.83333 12 -ACC 10 340.00000 0.66667 12 -ACC 11 350.00000 0.83333 12 -ACC 12 360.00000 0.75000 12 -ACC 13 370.00000 0.83333 12 -ACC 14 380.00000 0.83333 12 -ACC 15 390.00000 0.75000 12 +ACC 1 250.00000 0.16667 6 +ACC 2 260.00000 0.16667 6 +ACC 3 270.00000 0.66667 6 +ACC 4 280.00000 0.83333 6 +ACC 5 290.00000 0.83333 6 +ACC 6 300.00000 0.83333 6 +ACC 7 310.00000 0.66667 6 +ACC 8 320.00000 0.66667 6 +ACC 9 330.00000 0.66667 6 +ACC 10 340.00000 0.50000 6 +ACC 11 350.00000 1.00000 6 +ACC 12 360.00000 0.83333 6 +ACC 13 370.00000 0.83333 6 +ACC 14 380.00000 1.00000 6 +ACC 15 390.00000 1.00000 6 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 11.8835850656472 + 59.3605813372361 split increased to 2 itime 300687 + itsplit 1 + acceleration/energy drift too large 3.03188083380591 + 20.0776219255604 split increased to 2 itime 302450 + itsplit 1 + acceleration/energy drift too large 7.18724375516662 + 18.8235967892789 split increased to 2 itime 307116 + itsplit 1 + acceleration/energy drift too large 5.23440751513935 + 15.5328261688308 split increased to 2 itime 307978 + itsplit 1 + acceleration/energy drift too large 5.18891311133133 + 11.5486517135082 split increased to 2 itime 309048 + itsplit 1 Velocities reset to random values, time 61999.80 + acceleration/energy drift too large 5.94596316829142 + 15.6697169716881 split increased to 2 itime 310771 + itsplit 1 + acceleration/energy drift too large 4.50128909677026 + 11.7188941428861 split increased to 2 itime 311184 + itsplit 1 + acceleration/energy drift too large 2.88727459001362 + 17.0613881289454 split increased to 2 itime 315121 + itsplit 1 + acceleration/energy drift too large 5.99451845301504 + 14.7446320304424 split increased to 2 itime 316666 + itsplit 1 + acceleration/energy drift too large 4.69555790040009 + 10.2635773873968 split increased to 2 itime 316770 + itsplit 1 + acceleration/energy drift too large 5.61109984052246 + 23.5248838504998 split increased to 2 itime 317009 + itsplit 1 + acceleration/energy drift too large 3.97626273882810 + 10.7050158097533 split increased to 2 itime 318451 + itsplit 1 + acceleration/energy drift too large 3.93026888825868 + 14.4340790296369 split increased to 2 itime 319151 + itsplit 1 + acceleration/energy drift too large 3.76885090296648 + 18.0826927449576 split increased to 2 itime 319805 + itsplit 1 Velocities reset to random values, time 63999.80 + acceleration/energy drift too large 4.08803942705843 + 11.8205873394884 split increased to 2 itime 322007 + itsplit 1 + acceleration/energy drift too large 3.92579781793047 + 15.7690873890693 split increased to 2 itime 323090 + itsplit 1 + acceleration/energy drift too large 4.27265135737032 + 14.1668109960266 split increased to 2 itime 325937 + itsplit 1 + acceleration/energy drift too large 5.43768307623320 + 23.9371557270110 split increased to 2 itime 328670 + itsplit 1 + acceleration/energy drift too large 4.21832835656375 + 31.0777205779123 split increased to 2 itime 328707 + itsplit 1 + acceleration/energy drift too large 1.70192975547704 + 10.4776889889865 split increased to 2 itime 328842 + itsplit 1 Velocities reset to random values, time 65999.80 + acceleration/energy drift too large 2.00267703933908 + 15.3628840282712 split increased to 2 itime 330736 + itsplit 1 + acceleration/energy drift too large 1.95149143561907 + 12.0354335193892 split increased to 2 itime 331015 + itsplit 1 + acceleration/energy drift too large 8.50880094431559 + 36.0291693574321 split increased to 2 itime 331576 + itsplit 1 + acceleration/energy drift too large 4.11280909622188 + 12.6777598090510 split increased to 2 itime 332833 + itsplit 1 + acceleration/energy drift too large 2.22760588862768 + 10.8649737769088 split increased to 2 itime 333353 + itsplit 1 + acceleration/energy drift too large 2.49037525269784 + 14.4140412569917 split increased to 2 itime 333954 + itsplit 1 + acceleration/energy drift too large 9.35824594007578 + 38.9619479321842 split increased to 2 itime 334287 + itsplit 1 + acceleration/energy drift too large 3.04840990182969 + 11.3509207152102 split increased to 2 itime 335521 + itsplit 1 + acceleration/energy drift too large 3.61934285190469 + 25.7081689100085 split increased to 2 itime 336824 + itsplit 1 + acceleration/energy drift too large 5.95062799615278 + 17.9255368522967 split increased to 2 itime 339137 + itsplit 1 Velocities reset to random values, time 67999.80 + acceleration/energy drift too large 3.45314811481441 + 10.0210100363967 split increased to 2 itime 341392 + itsplit 1 + acceleration/energy drift too large 1.58845073930669 + 10.6098090008530 split increased to 2 itime 341393 + itsplit 1 + acceleration/energy drift too large 6.21668524740143 + 14.9376410344947 split increased to 2 itime 344017 + itsplit 1 + acceleration/energy drift too large 10.3177225098124 + 50.2717257267007 split increased to 2 itime 345783 + itsplit 1 + acceleration/energy drift too large 6.39059870300033 + 23.5681868470340 split increased to 2 itime 346085 + itsplit 1 + acceleration/energy drift too large 9.20679280045481 + 37.6232587936596 split increased to 2 itime 347528 + itsplit 1 + acceleration/energy drift too large 6.59503915040581 + 19.6680568385312 split increased to 2 itime 347864 + itsplit 1 + acceleration/energy drift too large 2.65626970328201 + 10.9481060188250 split increased to 2 itime 347865 + itsplit 1 + acceleration/energy drift too large 5.49042150473414 + 12.9021779746950 split increased to 2 itime 348025 + itsplit 1 Velocities reset to random values, time 69999.80 + acceleration/energy drift too large 5.97944405569452 + 20.1039031952161 split increased to 2 itime 351493 + itsplit 1 + acceleration/energy drift too large 15.2963949499821 + 103.353946536942 split increased to 2 itime 352446 + itsplit 1 + acceleration/energy drift too large 3.06470587628376 + 14.3345739538126 split increased to 2 itime 353215 + itsplit 1 + acceleration/energy drift too large 5.57433151031143 + 38.2541405007332 split increased to 2 itime 353228 + itsplit 1 + acceleration/energy drift too large 5.39193319947123 + 12.4747610144976 split increased to 2 itime 355975 + itsplit 1 + acceleration/energy drift too large 6.18131488988839 + 12.9297812066157 split increased to 2 itime 356620 + itsplit 1 + acceleration/energy drift too large 6.22923911003962 + 19.7207711455965 split increased to 2 itime 358243 + itsplit 1 Velocities reset to random values, time 71999.80 + acceleration/energy drift too large 3.87235344064219 + 10.1210735436387 split increased to 2 itime 360556 + itsplit 1 + acceleration/energy drift too large 2.86176734731506 + 23.9901172813311 split increased to 2 itime 361159 + itsplit 1 + acceleration/energy drift too large 2.99764827998036 + 11.5689534933833 split increased to 2 itime 362896 + itsplit 1 + acceleration/energy drift too large 5.58999297362174 + 13.6066182154703 split increased to 2 itime 365252 + itsplit 1 + acceleration/energy drift too large 3.97199902684499 + 22.5436941512342 split increased to 2 itime 365611 + itsplit 1 + acceleration/energy drift too large 4.21567840004456 + 10.6009727213378 split increased to 2 itime 367534 + itsplit 1 Velocities reset to random values, time 73999.80 + acceleration/energy drift too large 5.91942291413027 + 20.7471231299233 split increased to 2 itime 370129 + itsplit 1 + acceleration/energy drift too large 6.25563074698015 + 23.8579054180979 split increased to 2 itime 374181 + itsplit 1 + acceleration/energy drift too large 3.84134767331433 + 12.1971843818663 split increased to 2 itime 374295 + itsplit 1 + acceleration/energy drift too large 4.24090764754051 + 11.2489538446443 split increased to 2 itime 374597 + itsplit 1 + acceleration/energy drift too large 5.48727927291931 + 33.2378616431118 split increased to 2 itime 375491 + itsplit 1 + acceleration/energy drift too large 4.14974596991423 + 21.5975911906477 split increased to 2 itime 376451 + itsplit 1 + acceleration/energy drift too large 5.59031435196680 + 10.2633124685847 split increased to 2 itime 377003 + itsplit 1 + acceleration/energy drift too large 3.73198654291689 + 17.8973424463536 split increased to 2 itime 377712 + itsplit 1 Velocities reset to random values, time 75999.80 + acceleration/energy drift too large 10.2393218649492 + 59.1942278126544 split increased to 2 itime 380872 + itsplit 1 + acceleration/energy drift too large 3.20515871787138 + 15.4418107051870 split increased to 2 itime 381099 + itsplit 1 + acceleration/energy drift too large 8.87256116114153 + 39.4609076906812 split increased to 2 itime 381911 + itsplit 1 + acceleration/energy drift too large 3.64874574606788 + 16.9939705715486 split increased to 2 itime 382370 + itsplit 1 + acceleration/energy drift too large 6.79420380742341 + 29.8186737799615 split increased to 2 itime 382471 + itsplit 1 + acceleration/energy drift too large 10.3675808868022 + 52.2640308590989 split increased to 2 itime 385042 + itsplit 1 + acceleration/energy drift too large 5.48088579585186 + 10.0756626819146 split increased to 2 itime 385578 + itsplit 1 + acceleration/energy drift too large 2.09137444106022 + 13.4934710508630 split increased to 2 itime 388224 + itsplit 1 + acceleration/energy drift too large 8.44874727981708 + 31.8804504890599 split increased to 2 itime 389246 + itsplit 1 Velocities reset to random values, time 77999.80 + acceleration/energy drift too large 5.23778880725004 + 21.7315411929465 split increased to 2 itime 390309 + itsplit 1 + acceleration/energy drift too large 5.31767249130026 + 11.6382724895183 split increased to 2 itime 393673 + itsplit 1 + acceleration/energy drift too large 4.35515625559030 + 13.2041317374769 split increased to 2 itime 393899 + itsplit 1 + acceleration/energy drift too large 3.00916457256979 + 19.9929199155991 split increased to 2 itime 395128 + itsplit 1 + acceleration/energy drift too large 7.18287904236072 + 17.2442328139823 split increased to 2 itime 395629 + itsplit 1 + acceleration/energy drift too large 4.95402334956287 + 10.5139037712410 split increased to 2 itime 396033 + itsplit 1 + acceleration/energy drift too large 8.65499609457530 + 27.8476204575101 split increased to 2 itime 396532 + itsplit 1 + acceleration/energy drift too large 6.36182556517703 + 21.8885867397166 split increased to 2 itime 396890 + itsplit 1 + acceleration/energy drift too large 2.86024237243479 + 15.7876634364277 split increased to 4 itime 396890 + itsplit 1 + acceleration/energy drift too large 5.13634510980324 + 18.5477778744243 split increased to 2 itime 397527 + itsplit 1 Velocities reset to random values, time 79999.80 REMD synchro at 400000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 197.652343750000 0.000000000000000E+000 - REMD writing rst time= 7.812500000000000E-003 + REMD gather times= 165.867187500000 0.000000000000000E+000 + REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 - REMD exchange temp,ene - 1 300.00000 -38.62608 - -38.67835 44.28504 -90.73411 -61.36054 0.00000 0.00000 - 0.92612 17.05701 -3.82509 0.00000 -30.59135 82.91054 - 9.51471 -1.06012 0.00000 -12.86710 13.56495 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 300.00000 -43.43114 - 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12.00702 -2.27746 0.00000 -29.27407 68.22722 - 5.96409 -0.49392 0.00000 -14.87064 19.28695 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 250.00000 -62.40208 - -35.60208 83.87039 -155.06599 -134.58876 0.00000 0.00000 - 4.56108 15.67220 1.17892 0.00000 -31.03791 64.96344 - 11.83305 -1.68603 0.00000 52.80692 14.00434 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 320.00000 -22.34296 - -27.97452 26.98853 -48.32431 -33.41017 0.00000 0.00000 - 0.11253 11.73145 -3.39821 0.00000 -28.52167 63.83211 - 5.95436 -0.53932 0.00000 -24.00688 16.17800 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 9 250.00000 -59.27157 - -44.43971 51.75058 -105.43194 -77.64430 0.00000 0.00000 - -2.50862 19.25424 -4.60241 0.00000 -34.18055 57.70276 - 13.08091 -0.39200 0.00000 -24.01290 15.44905 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 260.00000 -61.96020 - -49.69474 62.82893 -117.34229 -88.69543 0.00000 0.00000 - -8.39081 19.54914 -2.21807 0.00000 -29.45845 77.72512 - 11.57395 -1.58350 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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 +ACC 1 250.00000 0.25000 8 +ACC 2 260.00000 0.25000 8 +ACC 3 270.00000 0.62500 8 +ACC 4 280.00000 0.75000 8 +ACC 5 290.00000 0.75000 8 +ACC 6 300.00000 0.87500 8 +ACC 7 310.00000 0.62500 8 +ACC 8 320.00000 0.62500 8 +ACC 9 330.00000 0.75000 8 +ACC 10 340.00000 0.62500 8 +ACC 11 350.00000 0.87500 8 +ACC 12 360.00000 0.75000 8 +ACC 13 370.00000 0.62500 8 +ACC 14 380.00000 1.00000 8 +ACC 15 390.00000 0.87500 8 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 4.08131104433865 + 28.1214069943210 split increased to 2 itime 400520 + itsplit 1 + acceleration/energy drift too large 2.68546289740008 + 19.2504803511104 split increased to 2 itime 401559 + itsplit 1 + acceleration/energy drift too large 3.65092498874972 + 12.7372514704889 split increased to 2 itime 402250 + itsplit 1 + acceleration/energy drift too large 3.69529495445388 + 10.5592900051384 split increased to 2 itime 402558 + itsplit 1 + acceleration/energy drift too large 8.58321631406168 + 35.5301679067614 split increased to 2 itime 403454 + itsplit 1 + acceleration/energy drift too large 5.89506313455245 + 22.5097543780549 split increased to 2 itime 404329 + itsplit 1 + acceleration/energy drift too large 2.42166556921768 + 10.2095056219588 split increased to 2 itime 405408 + itsplit 1 + acceleration/energy drift too large 5.82335807818702 + 10.8549644336888 split increased to 2 itime 406497 + itsplit 1 + acceleration/energy drift too large 6.09315136008160 + 16.0551397541081 split increased to 2 itime 406736 + itsplit 1 + acceleration/energy drift too large 6.10829318400511 + 30.0463360999633 split increased to 2 itime 407121 + itsplit 1 + acceleration/energy drift too large 6.79774409551392 + 26.7507801989400 split increased to 2 itime 409603 + itsplit 1 + acceleration/energy drift too large 4.63909560024811 + 11.1537360813933 split increased to 2 itime 409648 + itsplit 1 Velocities reset to random values, time 81999.80 + acceleration/energy drift too large 3.44189022432154 + 21.7710428922571 split increased to 2 itime 413946 + itsplit 1 + acceleration/energy drift too large 5.10165621132056 + 12.5489215229761 split increased to 2 itime 413975 + itsplit 1 + acceleration/energy drift too large 3.68775356786942 + 15.0518447274982 split increased to 2 itime 413976 + itsplit 1 + acceleration/energy drift too large 5.73712258860992 + 28.4695493296148 split increased to 2 itime 414140 + itsplit 1 + acceleration/energy drift too large 5.57709538150628 + 11.9589836077116 split increased to 2 itime 414583 + itsplit 1 + acceleration/energy drift too large 2.39252674362135 + 17.6382499065707 split increased to 2 itime 416651 + itsplit 1 + acceleration/energy drift too large 4.63784037850490 + 16.1308152674910 split increased to 2 itime 416711 + itsplit 1 + acceleration/energy drift too large 2.66129801062715 + 10.0309315599572 split increased to 2 itime 419592 + itsplit 1 + acceleration/energy drift too large 2.77020354478237 + 10.2650644471345 split increased to 2 itime 419919 + itsplit 1 Velocities reset to random values, time 83999.80 + acceleration/energy drift too large 2.97696674649760 + 17.7250677071281 split increased to 2 itime 421250 + itsplit 1 + acceleration/energy drift too large 2.96875111277707 + 17.2227980858951 split increased to 2 itime 422059 + itsplit 1 + acceleration/energy drift too large 4.68122032429797 + 26.9812980480402 split increased to 2 itime 423154 + itsplit 1 + acceleration/energy drift too large 2.26424666114932 + 13.0007141827916 split increased to 2 itime 424789 + itsplit 1 + acceleration/energy drift too large 4.67513722974459 + 12.0557143057046 split increased to 2 itime 425202 + itsplit 1 + acceleration/energy drift too large 2.71592608059469 + 12.2888955798954 split increased to 2 itime 427298 + itsplit 1 + acceleration/energy drift too large 10.1089063652153 + 46.1714055530536 split increased to 2 itime 427584 + itsplit 1 + acceleration/energy drift too large 5.14945938779930 + 20.2003085866792 split increased to 2 itime 429063 + itsplit 1 Velocities reset to random values, time 85999.80 + acceleration/energy drift too large 2.89783185551242 + 23.2076019551570 split increased to 2 itime 431683 + itsplit 1 + acceleration/energy drift too large 5.65681766975093 + 20.2744130535160 split increased to 2 itime 432934 + itsplit 1 + acceleration/energy drift too large 4.42669842749397 + 11.0745023704507 split increased to 2 itime 433314 + itsplit 1 + acceleration/energy drift too large 2.64300034012740 + 19.7197273095589 split increased to 2 itime 433909 + itsplit 1 + acceleration/energy drift too large 5.27669373346948 + 17.2535025548032 split increased to 2 itime 434027 + itsplit 1 + acceleration/energy drift too large 4.19082813980399 + 11.3353741850572 split increased to 2 itime 434266 + itsplit 1 + acceleration/energy drift too large 3.83123080852383 + 22.5494514024701 split increased to 2 itime 434268 + itsplit 1 + acceleration/energy drift too large 13.3843247843890 + 97.0198699757399 split increased to 2 itime 437216 + itsplit 1 + acceleration/energy drift too large 3.21453272257655 + 24.0262884531644 split increased to 2 itime 437643 + itsplit 1 + acceleration/energy drift too large 5.58309206386641 + 34.8731192386739 split increased to 2 itime 437865 + itsplit 1 + acceleration/energy drift too large 4.08927457417570 + 18.8614037483303 split increased to 2 itime 439344 + itsplit 1 Velocities reset to random values, time 87999.80 + acceleration/energy drift too large 2.84092081062721 + 18.2818596292938 split increased to 2 itime 440902 + itsplit 1 + acceleration/energy drift too large 7.61378505729166 + 27.9273058029887 split increased to 2 itime 441207 + itsplit 1 + acceleration/energy drift too large 6.71741245272129 + 18.3666169032081 split increased to 2 itime 441498 + itsplit 1 + acceleration/energy drift too large 2.09797310899579 + 15.8538736910526 split increased to 2 itime 441964 + itsplit 1 + acceleration/energy drift too large 4.79259265862290 + 23.8624282961871 split increased to 2 itime 443290 + itsplit 1 + acceleration/energy drift too large 9.61283488733788 + 42.2861471824891 split increased to 2 itime 446254 + itsplit 1 + acceleration/energy drift too large 5.80010767319744 + 11.6594933889414 split increased to 2 itime 446677 + itsplit 1 + acceleration/energy drift too large 5.54363461747517 + 11.3470711278185 split increased to 2 itime 447740 + itsplit 1 Velocities reset to random values, time 89999.80 + acceleration/energy drift too large 2.19411944625419 + 10.5867598635033 split increased to 2 itime 453246 + itsplit 1 + acceleration/energy drift too large 5.24153589803471 + 13.1606676254627 split increased to 2 itime 453846 + itsplit 1 + acceleration/energy drift too large 3.53813905744832 + 19.2476536725415 split increased to 2 itime 454556 + itsplit 1 + acceleration/energy drift too large 3.48911372254137 + 21.6847586376759 split increased to 2 itime 454927 + itsplit 1 + acceleration/energy drift too large 10.4056972241836 + 57.9255616918442 split increased to 2 itime 455339 + itsplit 1 + acceleration/energy drift too large 5.90589318946003 + 15.6300978326363 split increased to 2 itime 456330 + itsplit 1 + acceleration/energy drift too large 4.45985492448762 + 11.9203321288071 split increased to 2 itime 456530 + itsplit 1 + acceleration/energy drift too large 4.26928155884929 + 12.0138039899545 split increased to 2 itime 456841 + itsplit 1 + acceleration/energy drift too large 4.68747752629654 + 16.6195962770648 split increased to 2 itime 458999 + itsplit 1 + acceleration/energy drift too large 5.28483581931999 + 20.3142444413269 split increased to 2 itime 459546 + itsplit 1 + acceleration/energy drift too large 6.21508537208734 + 40.3172032563645 split increased to 2 itime 459736 + itsplit 1 Velocities reset to random values, time 91999.80 + acceleration/energy drift too large 2.04425009165896 + 15.4407702813567 split increased to 2 itime 460271 + itsplit 1 + acceleration/energy drift too large 8.72646906074623 + 31.0150046007286 split increased to 2 itime 462796 + itsplit 1 + acceleration/energy drift too large 3.76270007579637 + 13.7473479513912 split increased to 2 itime 465030 + itsplit 1 + acceleration/energy drift too large 5.81215140118286 + 16.9247933799676 split increased to 2 itime 465151 + itsplit 1 + acceleration/energy drift too large 2.16165827062120 + 11.8896945460193 split increased to 2 itime 466342 + itsplit 1 + acceleration/energy drift too large 2.44206101459086 + 13.9903850053909 split increased to 2 itime 466870 + itsplit 1 + acceleration/energy drift too large 4.02120415915202 + 21.6859134970394 split increased to 2 itime 467898 + itsplit 1 + acceleration/energy drift too large 3.87168348522190 + 16.4798814083216 split increased to 2 itime 467943 + itsplit 1 + acceleration/energy drift too large 3.01339281786167 + 10.6156224334280 split increased to 2 itime 468434 + itsplit 1 + acceleration/energy drift too large 4.94584161337681 + 12.7515244987281 split increased to 2 itime 468441 + itsplit 1 + acceleration/energy drift too large 9.37809517237604 + 33.0826214426526 split increased to 2 itime 468589 + itsplit 1 + acceleration/energy drift too large 3.01413489471433 + 24.9640039243721 split increased to 2 itime 469009 + itsplit 1 Velocities reset to random values, time 93999.80 + acceleration/energy drift too large 10.3896166341715 + 53.8415749834004 split increased to 2 itime 471685 + itsplit 1 + acceleration/energy drift too large 4.45448289851289 + 10.8729787504265 split increased to 2 itime 471820 + itsplit 1 + acceleration/energy drift too large 2.25622477190417 + 15.5567641243196 split increased to 2 itime 472338 + itsplit 1 + acceleration/energy drift too large 6.92195296793394 + 23.5797596205209 split increased to 2 itime 472831 + itsplit 1 + acceleration/energy drift too large 5.59436721052518 + 17.6959900514576 split increased to 2 itime 472991 + itsplit 1 + acceleration/energy drift too large 2.78698486538341 + 12.7112384526543 split increased to 2 itime 475631 + itsplit 1 + acceleration/energy drift too large 5.57423946814562 + 14.2960297707255 split increased to 2 itime 475870 + itsplit 1 + acceleration/energy drift too large 4.72454624800943 + 10.3231887148999 split increased to 2 itime 479609 + itsplit 1 + acceleration/energy drift too large 7.16693288846281 + 23.4992816951361 split increased to 2 itime 479896 + itsplit 1 Velocities reset to random values, time 95999.80 + acceleration/energy drift too large 9.58994641667122 + 40.7844280188477 split increased to 2 itime 480049 + itsplit 1 + acceleration/energy drift too large 2.06188903875319 + 12.2895571958580 split increased to 2 itime 480050 + itsplit 1 + acceleration/energy drift too large 7.49742729929865 + 25.9150998948367 split increased to 2 itime 480670 + itsplit 1 + acceleration/energy drift too large 4.39415164043224 + 14.1851658298882 split increased to 2 itime 480921 + itsplit 1 + acceleration/energy drift too large 3.92127864719573 + 10.5919582119646 split increased to 2 itime 481710 + itsplit 1 + acceleration/energy drift too large 5.37594934608175 + 10.4078903723203 split increased to 2 itime 484531 + itsplit 1 + acceleration/energy drift too large 2.69899722065388 + 12.4817540714063 split increased to 2 itime 485014 + itsplit 1 + acceleration/energy drift too large 3.23076363681653 + 14.4085071140903 split increased to 2 itime 485430 + itsplit 1 + acceleration/energy drift too large 3.59014128046676 + 10.4310076618583 split increased to 2 itime 485633 + itsplit 1 + acceleration/energy drift too large 9.52306636646957 + 45.1706982129731 split increased to 2 itime 485752 + itsplit 1 + acceleration/energy drift too large 4.32984886380681 + 21.5592146709994 split increased to 2 itime 486544 + itsplit 1 Velocities reset to random values, time 97999.80 + acceleration/energy drift too large 6.99897096133961 + 22.3465353698062 split increased to 2 itime 490836 + itsplit 1 + acceleration/energy drift too large 6.08294740363342 + 23.8878793681183 split increased to 2 itime 494465 + itsplit 1 + acceleration/energy drift too large 5.40740415215286 + 22.0534182303298 split increased to 2 itime 495178 + itsplit 1 + acceleration/energy drift too large 6.51972053879967 + 13.4453918384358 split increased to 2 itime 498272 + itsplit 1 + acceleration/energy drift too large 1.93706319042993 + 10.3690093699879 split increased to 2 itime 498903 + itsplit 1 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 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 247.175781250000 0.000000000000000E+000 + REMD gather times= 206.769531250000 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 0.85746 0.00000 -21.02429 15.04728 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 250.00000 -60.25153 - 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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 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 +ACC 1 250.00000 0.30000 10 +ACC 2 260.00000 0.20000 10 +ACC 3 270.00000 0.60000 10 +ACC 4 280.00000 0.80000 10 +ACC 5 290.00000 0.70000 10 +ACC 6 300.00000 0.90000 10 +ACC 7 310.00000 0.60000 10 +ACC 8 320.00000 0.50000 10 +ACC 9 330.00000 0.80000 10 +ACC 10 340.00000 0.70000 10 +ACC 11 350.00000 0.80000 10 +ACC 12 360.00000 0.80000 10 +ACC 13 370.00000 0.60000 10 +ACC 14 380.00000 1.00000 10 +ACC 15 390.00000 0.90000 10 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 2.73779437149400 + 13.7042452529319 split increased to 2 itime 502437 + itsplit 1 + acceleration/energy drift too large 8.92676375386783 + 34.3730580914860 split increased to 2 itime 505769 + itsplit 1 + acceleration/energy drift too large 3.17870217561276 + 13.2574384589638 split increased to 2 itime 506721 + itsplit 1 + acceleration/energy drift too large 5.45352126749485 + 11.1034727871275 split increased to 2 itime 507313 + itsplit 1 + acceleration/energy drift too large 4.77983446875819 + 16.4391412026538 split increased to 2 itime 507612 + itsplit 1 + acceleration/energy drift too large 5.22337562803196 + 15.4898404810955 split increased to 2 itime 509048 + itsplit 1 + acceleration/energy drift too large 5.73452479788637 + 13.9017423021263 split increased to 2 itime 509216 + itsplit 1 + acceleration/energy drift too large 3.01895127368496 + 10.7312036900092 split increased to 2 itime 509794 + itsplit 1 Velocities reset to random values, time 101999.80 + acceleration/energy drift too large 4.24098171167066 + 13.8707299083046 split increased to 2 itime 510270 + itsplit 1 + acceleration/energy drift too large 3.58514130334633 + 13.5889827814111 split increased to 2 itime 510532 + itsplit 1 + acceleration/energy drift too large 4.61878397799056 + 24.8229884465746 split increased to 2 itime 511343 + itsplit 1 + acceleration/energy drift too large 13.2303902550074 + 81.6156018691102 split increased to 2 itime 511988 + itsplit 1 + acceleration/energy drift too large 3.94365997870155 + 13.7675694047874 split increased to 2 itime 512122 + itsplit 1 + acceleration/energy drift too large 10.5156904941394 + 33.4604926752452 split increased to 2 itime 512664 + itsplit 1 + acceleration/energy drift too large 6.18409968291872 + 17.1960113597582 split increased to 2 itime 513527 + itsplit 1 + acceleration/energy drift too large 2.68090931151968 + 11.2637218207440 split increased to 2 itime 515123 + itsplit 1 + acceleration/energy drift too large 4.80604846241625 + 14.0350195957669 split increased to 2 itime 515611 + itsplit 1 + acceleration/energy drift too large 4.66509978160827 + 15.8018652207700 split increased to 2 itime 516366 + itsplit 1 + acceleration/energy drift too large 4.59552571661929 + 14.8933253791265 split increased to 2 itime 517839 + itsplit 1 + acceleration/energy drift too large 8.09975270056622 + 30.9755867545556 split increased to 2 itime 518672 + itsplit 1 + acceleration/energy drift too large 10.3978015559707 + 52.4503095829216 split increased to 2 itime 519283 + itsplit 1 + acceleration/energy drift too large 7.09341611400089 + 16.0403702332936 split increased to 2 itime 519923 + itsplit 1 Velocities reset to random values, time 103999.80 + acceleration/energy drift too large 2.39647937906399 + 14.8000252997061 split increased to 2 itime 520034 + itsplit 1 + acceleration/energy drift too large 4.13324535479762 + 12.4242500132600 split increased to 2 itime 520238 + itsplit 1 + acceleration/energy drift too large 4.29368500932871 + 17.9139191035096 split increased to 2 itime 521292 + itsplit 1 + acceleration/energy drift too large 3.40288322546732 + 11.1699337249036 split increased to 2 itime 521941 + itsplit 1 + acceleration/energy drift too large 5.86127208064540 + 21.5475122168981 split increased to 2 itime 523007 + itsplit 1 + acceleration/energy drift too large 6.48003821181801 + 12.4616890128783 split increased to 2 itime 523235 + itsplit 1 + acceleration/energy drift too large 4.26770150397311 + 10.4731894279542 split increased to 2 itime 523372 + itsplit 1 + acceleration/energy drift too large 3.57543545320117 + 11.0745750833288 split increased to 2 itime 524193 + itsplit 1 + acceleration/energy drift too large 2.15091910476234 + 11.1362747835414 split increased to 2 itime 524270 + itsplit 1 + acceleration/energy drift too large 2.92315785523942 + 15.4141166957378 split increased to 2 itime 525376 + itsplit 1 + acceleration/energy drift too large 2.86526795238280 + 10.9832820574567 split increased to 2 itime 525708 + itsplit 1 + acceleration/energy drift too large 4.27820140216715 + 22.1539414461780 split increased to 2 itime 525709 + itsplit 1 + acceleration/energy drift too large 0.973987471568014 + 10.2739248935335 split increased to 2 itime 525741 + itsplit 1 + acceleration/energy drift too large 3.47307217571836 + 10.1972649570678 split increased to 2 itime 525752 + itsplit 1 + acceleration/energy drift too large 3.02448643736156 + 13.8157094429412 split increased to 2 itime 525915 + itsplit 1 + acceleration/energy drift too large 2.77223477219073 + 21.0148696987104 split increased to 2 itime 525916 + itsplit 1 + acceleration/energy drift too large 6.02273308155385 + 13.0049229654569 split increased to 2 itime 526051 + itsplit 1 + acceleration/energy drift too large 4.33031213551804 + 11.6584020723687 split increased to 2 itime 526405 + itsplit 1 + acceleration/energy drift too large 2.89987660969666 + 10.2115294208513 split increased to 2 itime 526791 + itsplit 1 + acceleration/energy drift too large 5.52372885536780 + 13.5535612140281 split increased to 2 itime 528993 + itsplit 1 Velocities reset to random values, time 105999.80 + acceleration/energy drift too large 3.70275636200919 + 13.4710861934146 split increased to 2 itime 530474 + itsplit 1 + acceleration/energy drift too large 2.41571166696613 + 12.4602175693832 split increased to 2 itime 530858 + itsplit 1 + acceleration/energy drift too large 2.68349680397989 + 12.1152426457625 split increased to 2 itime 531249 + itsplit 1 + acceleration/energy drift too large 8.77758438657475 + 37.8439925956811 split increased to 2 itime 533008 + itsplit 1 + acceleration/energy drift too large 6.89339877829263 + 21.7218260282651 split increased to 2 itime 533631 + itsplit 1 + acceleration/energy drift too large 3.27003317336367 + 11.2969528184949 split increased to 2 itime 533632 + itsplit 1 + acceleration/energy drift too large 3.21117952990719 + 15.9270185873155 split increased to 2 itime 534114 + itsplit 1 + acceleration/energy drift too large 4.11978610302706 + 10.2979167192968 split increased to 2 itime 535361 + itsplit 1 + acceleration/energy drift too large 4.67166826625491 + 14.8946478841010 split increased to 2 itime 536759 + itsplit 1 + acceleration/energy drift too large 5.58771635661948 + 13.4983520798147 split increased to 2 itime 538072 + itsplit 1 + acceleration/energy drift too large 5.67939528348656 + 14.7626563059495 split increased to 2 itime 538922 + itsplit 1 + acceleration/energy drift too large 3.67716290810597 + 10.4469947285147 split increased to 2 itime 539096 + itsplit 1 Velocities reset to random values, time 107999.80 + acceleration/energy drift too large 5.98249217089775 + 16.2681936870645 split increased to 2 itime 540086 + itsplit 1 + acceleration/energy drift too large 4.77919757657508 + 20.8551686810403 split increased to 2 itime 540115 + itsplit 1 + acceleration/energy drift too large 2.32227318681514 + 10.7568571871876 split increased to 2 itime 540346 + itsplit 1 + acceleration/energy drift too large 9.07865693339212 + 43.1400048375336 split increased to 2 itime 540569 + itsplit 1 + acceleration/energy drift too large 4.47200704294252 + 12.6234219067852 split increased to 2 itime 540607 + itsplit 1 + acceleration/energy drift too large 6.28151566451018 + 28.0760975183786 split increased to 2 itime 541808 + itsplit 1 + acceleration/energy drift too large 5.24540037412473 + 17.8347197786324 split increased to 2 itime 541812 + itsplit 1 + acceleration/energy drift too large 2.96884080837995 + 18.6125200481597 split increased to 2 itime 542954 + itsplit 1 + acceleration/energy drift too large 3.55964969473170 + 10.6880795424455 split increased to 2 itime 543072 + itsplit 1 + acceleration/energy drift too large 7.22762546435958 + 19.5068981460213 split increased to 2 itime 544650 + itsplit 1 + acceleration/energy drift too large 4.73231833786203 + 11.3983392091166 split increased to 2 itime 546478 + itsplit 1 + acceleration/energy drift too large 7.18463896191423 + 22.9634768465345 split increased to 2 itime 548340 + itsplit 1 + acceleration/energy drift too large 8.32539664982766 + 31.3709421649855 split increased to 2 itime 548949 + itsplit 1 Velocities reset to random values, time 109999.80 + acceleration/energy drift too large 2.26466889492993 + 14.7346518116248 split increased to 2 itime 550130 + itsplit 1 + acceleration/energy drift too large 2.17718572580954 + 10.7152320023957 split increased to 2 itime 550305 + itsplit 1 + acceleration/energy drift too large 5.66823796957432 + 24.1623378667029 split increased to 2 itime 552142 + itsplit 1 + acceleration/energy drift too large 4.72338143136115 + 18.0162489470414 split increased to 2 itime 555455 + itsplit 1 + acceleration/energy drift too large 1.21814115993528 + 10.6557817486501 split increased to 2 itime 555456 + itsplit 1 + acceleration/energy drift too large 4.71873874217820 + 12.3045997542898 split increased to 2 itime 556735 + itsplit 1 + acceleration/energy drift too large 2.81864181280901 + 10.7578415287717 split increased to 2 itime 557254 + itsplit 1 + acceleration/energy drift too large 5.38880875585498 + 10.9436705870048 split increased to 2 itime 558322 + itsplit 1 + acceleration/energy drift too large 5.25018694787945 + 16.1244969217503 split increased to 2 itime 558825 + itsplit 1 + acceleration/energy drift too large 3.51199583606620 + 22.0186433413395 split increased to 2 itime 559533 + itsplit 1 Velocities reset to random values, time 111999.80 + acceleration/energy drift too large 4.77525032659885 + 17.3570393117425 split increased to 2 itime 560152 + itsplit 1 + acceleration/energy drift too large 4.52364989727569 + 25.7705556381578 split increased to 2 itime 560454 + itsplit 1 + acceleration/energy drift too large 3.82043543989368 + 32.6071138534380 split increased to 2 itime 560856 + itsplit 1 + acceleration/energy drift too large 7.07007806179116 + 34.6319487991988 split increased to 2 itime 560882 + itsplit 1 + acceleration/energy drift too large 5.07201300847438 + 11.5321401734334 split increased to 2 itime 560972 + itsplit 1 + acceleration/energy drift too large 9.41746917352430 + 42.4261388221302 split increased to 2 itime 561044 + itsplit 1 + acceleration/energy drift too large 2.45719993108579 + 18.2177606644448 split increased to 2 itime 561045 + itsplit 1 + acceleration/energy drift too large 4.11245820046070 + 15.0806991924647 split increased to 2 itime 562198 + itsplit 1 + acceleration/energy drift too large 4.38648055271156 + 17.9415976419972 split increased to 2 itime 562861 + itsplit 1 + acceleration/energy drift too large 4.56956996152755 + 12.8363047721838 split increased to 2 itime 563277 + itsplit 1 + acceleration/energy drift too large 5.68343818585799 + 13.7260979365542 split increased to 2 itime 563331 + itsplit 1 + acceleration/energy drift too large 4.53254443278119 + 16.2112364416784 split increased to 2 itime 564928 + itsplit 1 + acceleration/energy drift too large 4.65429783387595 + 19.7944729571123 split increased to 2 itime 565795 + itsplit 1 + acceleration/energy drift too large 5.39440195026612 + 28.4885176569247 split increased to 2 itime 566161 + itsplit 1 + acceleration/energy drift too large 10.6183688712963 + 43.2355563358334 split increased to 2 itime 566444 + itsplit 1 + acceleration/energy drift too large 5.08037841573996 + 13.3624995456930 split increased to 2 itime 567423 + itsplit 1 + acceleration/energy drift too large 3.45423612561341 + 23.1607365253115 split increased to 2 itime 567900 + itsplit 1 + acceleration/energy drift too large 3.67477965825423 + 16.4053479040359 split increased to 2 itime 567961 + itsplit 1 + acceleration/energy drift too large 6.92070055837482 + 13.1209837779539 split increased to 2 itime 568164 + itsplit 1 + acceleration/energy drift too large 1.99306230078888 + 11.1972243208649 split increased to 2 itime 568857 + itsplit 1 + acceleration/energy drift too large 2.60812848850784 + 11.0977367348434 split increased to 2 itime 569587 + itsplit 1 Velocities reset to random values, time 113999.80 + acceleration/energy drift too large 6.28172894596124 + 11.2712082102487 split increased to 2 itime 570005 + itsplit 1 + acceleration/energy drift too large 4.13233596187048 + 19.1027698226643 split increased to 2 itime 572060 + itsplit 1 + acceleration/energy drift too large 5.07142743836596 + 10.0105242034786 split increased to 2 itime 576537 + itsplit 1 + acceleration/energy drift too large 4.78234998724306 + 28.3637842214095 split increased to 2 itime 576766 + itsplit 1 + acceleration/energy drift too large 7.85647226617631 + 33.9096284304355 split increased to 2 itime 577827 + itsplit 1 + acceleration/energy drift too large 12.1547666968091 + 61.5552743439312 split increased to 2 itime 578165 + itsplit 1 + acceleration/energy drift too large 5.60545467241018 + 12.8911474229217 split increased to 2 itime 578294 + itsplit 1 + acceleration/energy drift too large 5.28724211735095 + 15.0235032714999 split increased to 2 itime 579476 + itsplit 1 Velocities reset to random values, time 115999.80 + acceleration/energy drift too large 4.92922965632018 + 11.8603665701726 split increased to 2 itime 580181 + itsplit 1 + acceleration/energy drift too large 4.46550576324055 + 21.4281685054746 split increased to 2 itime 580330 + itsplit 1 + acceleration/energy drift too large 9.76432722024679 + 41.8692898231217 split increased to 2 itime 583975 + itsplit 1 + acceleration/energy drift too large 6.13619205016591 + 23.5295855051616 split increased to 2 itime 584053 + itsplit 1 + acceleration/energy drift too large 5.18273644482176 + 10.5043036926326 split increased to 2 itime 584058 + itsplit 1 + acceleration/energy drift too large 5.93598969960208 + 27.4274710032168 split increased to 2 itime 584505 + itsplit 1 + acceleration/energy drift too large 5.53944690650803 + 23.2831330385874 split increased to 2 itime 585031 + itsplit 1 + acceleration/energy drift too large 4.93526147090713 + 28.6609024456121 split increased to 2 itime 585720 + itsplit 1 + acceleration/energy drift too large 7.49020620161100 + 11.1566603817866 split increased to 2 itime 586060 + itsplit 1 + acceleration/energy drift too large 8.51949685575566 + 23.9195135922850 split increased to 2 itime 586207 + itsplit 1 + acceleration/energy drift too large 6.72631274834742 + 18.0245772265330 split increased to 2 itime 586255 + itsplit 1 + acceleration/energy drift too large 10.9772059466190 + 52.3850210891664 split increased to 2 itime 586271 + itsplit 1 + acceleration/energy drift too large 3.48170788648421 + 21.2732599466495 split increased to 2 itime 588402 + itsplit 1 + acceleration/energy drift too large 4.66058414765870 + 25.6568673378139 split increased to 2 itime 589444 + itsplit 1 + acceleration/energy drift too large 5.89327729894395 + 12.2381292016813 split increased to 2 itime 589560 + itsplit 1 Velocities reset to random values, time 117999.80 + acceleration/energy drift too large 3.00030800947840 + 18.9623731678106 split increased to 2 itime 591034 + itsplit 1 + acceleration/energy drift too large 4.70606209721646 + 15.4517098276840 split increased to 2 itime 591331 + itsplit 1 + acceleration/energy drift too large 3.27422476910192 + 12.9785460637501 split increased to 2 itime 591332 + itsplit 1 + acceleration/energy drift too large 5.31096362913954 + 11.8983323477478 split increased to 2 itime 591978 + itsplit 1 + acceleration/energy drift too large 4.80816018632338 + 22.8806385435214 split increased to 2 itime 593075 + itsplit 1 + acceleration/energy drift too large 4.94943194016466 + 28.8570977704755 split increased to 2 itime 598368 + itsplit 1 + acceleration/energy drift too large 4.84183126113497 + 25.7807680143686 split increased to 2 itime 598458 + itsplit 1 + acceleration/energy drift too large 7.74343932153576 + 24.0554717752143 split increased to 2 itime 599415 + itsplit 1 + acceleration/energy drift too large 5.97341098091524 + 48.7993556690080 split increased to 2 itime 599443 + itsplit 1 + acceleration/energy drift too large 1.37476309967977 + 10.2693332351367 split increased to 4 itime 599443 + itsplit 2 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 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 296.582031250000 0.000000000000000E+000 + REMD gather times= 248.367187500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 - REMD exchange temp,ene - 1 290.00000 -52.79866 - -39.52138 39.09293 -78.97124 -57.24348 0.00000 0.00000 - 0.06697 17.02344 -4.53078 0.00000 -32.82975 68.64703 - 7.77136 -0.57503 0.00000 -19.10261 9.10406 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 300.00000 -31.45875 - -43.08670 30.66340 -51.04391 -36.38177 0.00000 0.00000 - 5.62541 13.05913 -0.90541 0.00000 -29.20372 101.79913 - 9.70376 -1.67314 0.00000 -32.99175 11.57379 0.00000 - 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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 7 - i 7 nupa(0,i) 4 - i 12 nupa(0,i) 4 - i 12 nupa(0,i) 4 - i 13 nupa(0,i) 4 - i 26 nupa(0,i) 4 - i 2 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) 4 - i 18 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) 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 7 - i 7 nupa(0,i) 4 - i 9 nupa(0,i) 4 - i 9 nupa(0,i) 4 - i 6 nupa(0,i) 4 - i 6 nupa(0,i) 4 - i 6 nupa(0,i) 4 - i 42 nupa(0,i) 4 - i 37 nupa(0,i) 4 - i 37 nupa(0,i) 4 - i 37 nupa(0,i) 4 - i 37 nupa(0,i) 4 - i 37 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) 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 - 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 - 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 - 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 NREP 16 -ACC 1 250.00000 0.50000 24 -ACC 2 260.00000 0.75000 24 -ACC 3 270.00000 0.45833 24 -ACC 4 280.00000 0.50000 24 -ACC 5 290.00000 0.50000 24 -ACC 6 300.00000 0.50000 24 -ACC 7 310.00000 0.41667 24 -ACC 8 320.00000 0.58333 24 -ACC 9 330.00000 0.70833 24 -ACC 10 340.00000 0.70833 24 -ACC 11 350.00000 0.87500 24 -ACC 12 360.00000 0.75000 24 -ACC 13 370.00000 0.91667 24 -ACC 14 380.00000 0.79167 24 -ACC 15 390.00000 0.75000 24 +ACC 1 250.00000 0.41667 12 +ACC 2 260.00000 0.16667 12 +ACC 3 270.00000 0.66667 12 +ACC 4 280.00000 0.75000 12 +ACC 5 290.00000 0.66667 12 +ACC 6 300.00000 0.83333 12 +ACC 7 310.00000 0.66667 12 +ACC 8 320.00000 0.50000 12 +ACC 9 330.00000 0.75000 12 +ACC 10 340.00000 0.58333 12 +ACC 11 350.00000 0.83333 12 +ACC 12 360.00000 0.83333 12 +ACC 13 370.00000 0.66667 12 +ACC 14 380.00000 1.00000 12 +ACC 15 390.00000 0.91667 12 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 6.25754695601952 + 16.0138492056977 split increased to 2 itime 600975 + itsplit 1 + acceleration/energy drift too large 3.25174991181445 + 12.0550990148146 split increased to 2 itime 600992 + itsplit 1 + acceleration/energy drift too large 12.3319863554273 + 71.6417017996117 split increased to 2 itime 601216 + itsplit 1 + acceleration/energy drift too large 6.25151631607253 + 21.8765548204327 split increased to 2 itime 602298 + itsplit 1 + acceleration/energy drift too large 8.63609835663977 + 36.3026138271237 split increased to 2 itime 603041 + itsplit 1 + acceleration/energy drift too large 8.60251448226929 + 34.3979732941485 split increased to 2 itime 603163 + itsplit 1 + acceleration/energy drift too large 4.95134287218677 + 14.7499243340670 split increased to 2 itime 604436 + itsplit 1 + acceleration/energy drift too large 2.28267096421602 + 13.7541501907709 split increased to 2 itime 604998 + itsplit 1 + acceleration/energy drift too large 7.83944263263716 + 28.0577344302289 split increased to 2 itime 605000 + itsplit 1 + acceleration/energy drift too large 6.62004344972939 + 50.7128989712119 split increased to 2 itime 605202 + itsplit 1 + acceleration/energy drift too large 1.66239150994189 + 12.2246505708942 split increased to 4 itime 605202 + itsplit 2 + acceleration/energy drift too large 4.46922322511910 + 26.4172622085791 split increased to 2 itime 605903 + itsplit 1 + acceleration/energy drift too large 3.56815604225865 + 34.7819824336585 split increased to 2 itime 605907 + itsplit 1 + acceleration/energy drift too large 4.34038675391365 + 22.9625423136930 split increased to 2 itime 605908 + itsplit 1 + acceleration/energy drift too large 5.12439612206967 + 12.8560558237277 split increased to 2 itime 605983 + itsplit 1 + acceleration/energy drift too large 10.2070435174598 + 53.0745108984771 split increased to 2 itime 606191 + itsplit 1 + acceleration/energy drift too large 2.49345997190288 + 12.9109411539299 split increased to 4 itime 606191 + itsplit 2 + acceleration/energy drift too large 3.57573247638144 + 13.3291307634903 split increased to 2 itime 606440 + itsplit 1 + acceleration/energy drift too large 4.25532031284735 + 11.7143305137870 split increased to 2 itime 607540 + itsplit 1 + acceleration/energy drift too large 4.76461993962858 + 28.5691397689605 split increased to 2 itime 607562 + itsplit 1 + acceleration/energy drift too large 3.85460790591855 + 16.2444585238539 split increased to 2 itime 607590 + itsplit 1 + acceleration/energy drift too large 3.64765651925315 + 10.7113929610203 split increased to 2 itime 607755 + itsplit 1 + acceleration/energy drift too large 6.21296939623000 + 30.0296721727243 split increased to 2 itime 608048 + itsplit 1 + acceleration/energy drift too large 2.48037796460787 + 11.7610928969634 split increased to 2 itime 608086 + itsplit 1 + acceleration/energy drift too large 2.78709775318731 + 10.4327571196836 split increased to 2 itime 608221 + itsplit 1 + acceleration/energy drift too large 4.28793301306952 + 13.2853518882747 split increased to 2 itime 608480 + itsplit 1 + acceleration/energy drift too large 7.34175924172900 + 23.8992907548958 split increased to 2 itime 609591 + itsplit 1 + acceleration/energy drift too large 2.35604254849620 + 13.6989367907869 split increased to 2 itime 609804 + itsplit 1 Velocities reset to random values, time 121999.80 + acceleration/energy drift too large 2.23073242682005 + 13.2884722954553 split increased to 2 itime 610143 + itsplit 1 + acceleration/energy drift too large 4.60247782431103 + 15.1902279665381 split increased to 2 itime 611002 + itsplit 1 + acceleration/energy drift too large 1.89120048049976 + 12.6818570236140 split increased to 2 itime 611003 + itsplit 1 + acceleration/energy drift too large 3.73325672849185 + 22.3064888639184 split increased to 2 itime 611807 + itsplit 1 + acceleration/energy drift too large 8.35585347043471 + 34.7076259246126 split increased to 2 itime 612000 + itsplit 1 + acceleration/energy drift too large 1.38971879403589 + 11.7651402071369 split increased to 2 itime 612001 + itsplit 1 + acceleration/energy drift too large 2.78978626180830 + 19.3385754660593 split increased to 2 itime 612857 + itsplit 1 + acceleration/energy drift too large 10.5728475675563 + 54.8655375689583 split increased to 2 itime 613125 + itsplit 1 + acceleration/energy drift too large 5.78335799316959 + 15.2599184361043 split increased to 2 itime 613661 + itsplit 1 + acceleration/energy drift too large 6.81465661008858 + 17.2129199407860 split increased to 2 itime 614402 + itsplit 1 + acceleration/energy drift too large 6.45535852359543 + 12.4561185889454 split increased to 2 itime 614448 + itsplit 1 + acceleration/energy drift too large 4.29347696641623 + 12.6176394806597 split increased to 2 itime 614525 + itsplit 1 + acceleration/energy drift too large 5.85673512317867 + 12.3331535839340 split increased to 2 itime 615027 + itsplit 1 + acceleration/energy drift too large 9.37493821680777 + 18.2143744448797 split increased to 2 itime 615028 + itsplit 1 + acceleration/energy drift too large 10.3102338783809 + 53.7544533773782 split increased to 2 itime 615037 + itsplit 1 + acceleration/energy drift too large 9.16679508179453 + 39.2153933201181 split increased to 2 itime 615795 + itsplit 1 + acceleration/energy drift too large 3.78382215052233 + 31.9648666740243 split increased to 2 itime 616217 + itsplit 1 + acceleration/energy drift too large 15.4752934626938 + 69.3784821315056 split increased to 2 itime 617539 + itsplit 1 + acceleration/energy drift too large 3.16679187772658 + 10.8469354081524 split increased to 2 itime 617795 + itsplit 1 + acceleration/energy drift too large 4.26131033939983 + 19.5691117336311 split increased to 2 itime 617938 + itsplit 1 + acceleration/energy drift too large 6.27560260663197 + 10.5131592949516 split increased to 2 itime 618323 + itsplit 1 + acceleration/energy drift too large 5.74578890944388 + 22.3583387751031 split increased to 2 itime 618521 + itsplit 1 + acceleration/energy drift too large 7.00726666413875 + 24.1058400897520 split increased to 2 itime 618596 + itsplit 1 + acceleration/energy drift too large 17.7138168462027 + 101.247922258645 split increased to 2 itime 618668 + itsplit 1 + acceleration/energy drift too large 4.55320871021421 + 26.9304761145780 split increased to 4 itime 618668 + itsplit 2 + acceleration/energy drift too large 3.61468688004105 + 12.2901039955406 split increased to 2 itime 619019 + itsplit 1 + acceleration/energy drift too large 11.8535324647124 + 67.9230414874380 split increased to 2 itime 619052 + itsplit 1 + acceleration/energy drift too large 2.82890558233372 + 16.0632128021099 split increased to 4 itime 619052 + itsplit 2 + acceleration/energy drift too large 5.24726174362651 + 19.3357497549723 split increased to 2 itime 619445 + itsplit 1 + acceleration/energy drift too large 7.40759773403780 + 16.1497113697539 split increased to 2 itime 619940 + itsplit 1 Velocities reset to random values, time 123999.80 + acceleration/energy drift too large 4.61281068663170 + 13.3610025264939 split increased to 2 itime 620002 + itsplit 1 + acceleration/energy drift too large 7.34373576827458 + 14.8394865742088 split increased to 2 itime 620586 + itsplit 1 + acceleration/energy drift too large 2.71735752984788 + 25.0945308135358 split increased to 2 itime 621783 + itsplit 1 + acceleration/energy drift too large 2.58777998840925 + 11.4619099291705 split increased to 2 itime 622120 + itsplit 1 + acceleration/energy drift too large 6.55602809534122 + 34.2219751637132 split increased to 2 itime 622167 + itsplit 1 + acceleration/energy drift too large 5.04860873994601 + 16.8609309840067 split increased to 2 itime 623443 + itsplit 1 + acceleration/energy drift too large 10.0064370227291 + 45.2458059724488 split increased to 2 itime 623680 + itsplit 1 + acceleration/energy drift too large 2.15901251155502 + 10.6571525717496 split increased to 2 itime 623791 + itsplit 1 + acceleration/energy drift too large 4.27762630948463 + 14.5709551524407 split increased to 2 itime 623793 + itsplit 1 + acceleration/energy drift too large 4.58889291725837 + 14.2957309506940 split increased to 2 itime 623970 + itsplit 1 + acceleration/energy drift too large 5.26103380848589 + 10.6162014271031 split increased to 2 itime 624188 + itsplit 1 + acceleration/energy drift too large 2.92413424083488 + 14.6043235682637 split increased to 2 itime 625715 + itsplit 1 + acceleration/energy drift too large 5.05806167116464 + 18.2217928754235 split increased to 2 itime 625990 + itsplit 1 + acceleration/energy drift too large 4.98250238317497 + 11.7229564869578 split increased to 2 itime 626303 + itsplit 1 + acceleration/energy drift too large 4.74658966537367 + 10.9677800534330 split increased to 2 itime 627881 + itsplit 1 + acceleration/energy drift too large 8.68585246123989 + 22.4625026217366 split increased to 2 itime 628038 + itsplit 1 + acceleration/energy drift too large 6.13159924740396 + 15.5249058036236 split increased to 2 itime 628482 + itsplit 1 + acceleration/energy drift too large 15.5992483537993 + 77.7324895343476 split increased to 2 itime 628669 + itsplit 1 + acceleration/energy drift too large 8.26938046478706 + 31.0927882180708 split increased to 2 itime 628767 + itsplit 1 + acceleration/energy drift too large 4.50418472045375 + 23.4801428375969 split increased to 2 itime 629607 + itsplit 1 + acceleration/energy drift too large 3.41999600473549 + 13.7792186998930 split increased to 2 itime 629715 + itsplit 1 Velocities reset to random values, time 125999.80 + acceleration/energy drift too large 5.03449400802504 + 28.7422167096999 split increased to 2 itime 631056 + itsplit 1 + acceleration/energy drift too large 5.57155139157944 + 21.9129303963323 split increased to 2 itime 631893 + itsplit 1 + acceleration/energy drift too large 4.39099602346958 + 12.2343994016366 split increased to 2 itime 632023 + itsplit 1 + acceleration/energy drift too large 12.4693925353863 + 63.6582093229182 split increased to 2 itime 632121 + itsplit 1 + acceleration/energy drift too large 4.67203082448706 + 14.2071918329760 split increased to 2 itime 632191 + itsplit 1 + acceleration/energy drift too large 4.59910855946983 + 21.0772021116032 split increased to 2 itime 632375 + itsplit 1 + acceleration/energy drift too large 3.22145382098193 + 17.7117307941751 split increased to 2 itime 632509 + itsplit 1 + acceleration/energy drift too large 3.08755073441423 + 12.7826819184458 split increased to 2 itime 633356 + itsplit 1 + acceleration/energy drift too large 6.66042233571607 + 26.2620896744813 split increased to 2 itime 633626 + itsplit 1 + acceleration/energy drift too large 3.97185444107807 + 23.6478393886705 split increased to 2 itime 633903 + itsplit 1 + acceleration/energy drift too large 5.77241667580570 + 17.1748855819711 split increased to 2 itime 633949 + itsplit 1 + acceleration/energy drift too large 4.64482397370444 + 19.8304872303560 split increased to 2 itime 634704 + itsplit 1 + acceleration/energy drift too large 3.68931892751294 + 12.0639327743879 split increased to 2 itime 634809 + itsplit 1 + acceleration/energy drift too large 14.6035450979379 + 77.5595625943338 split increased to 2 itime 634956 + itsplit 1 + acceleration/energy drift too large 2.76654006098027 + 12.2562888872987 split increased to 4 itime 634956 + itsplit 2 + acceleration/energy drift too large 10.4973631985309 + 50.4338624550633 split increased to 2 itime 635596 + itsplit 1 + acceleration/energy drift too large 2.65927462498442 + 13.2725300250988 split increased to 4 itime 635596 + itsplit 2 + acceleration/energy drift too large 16.9345762685632 + 80.3946911566731 split increased to 2 itime 636196 + itsplit 1 + acceleration/energy drift too large 3.52277443468522 + 14.5400653761354 split increased to 4 itime 636196 + itsplit 2 + acceleration/energy drift too large 9.47748468759106 + 40.4111345876325 split increased to 2 itime 636822 + itsplit 1 + acceleration/energy drift too large 2.39681730586056 + 10.2977279545475 split increased to 4 itime 636822 + itsplit 2 + acceleration/energy drift too large 6.03028562793473 + 31.2746718014368 split increased to 2 itime 636975 + itsplit 1 + acceleration/energy drift too large 3.40481718430390 + 22.8278404282965 split increased to 2 itime 638790 + itsplit 1 + acceleration/energy drift too large 6.73002467562677 + 11.9141295367997 split increased to 2 itime 638987 + itsplit 1 Velocities reset to random values, time 127999.80 + acceleration/energy drift too large 3.98175252438783 + 10.2917524815949 split increased to 2 itime 640019 + itsplit 1 + acceleration/energy drift too large 6.79757148910487 + 13.8348662532623 split increased to 2 itime 640231 + itsplit 1 + acceleration/energy drift too large 8.00915343075990 + 22.0738465078218 split increased to 2 itime 640277 + itsplit 1 + acceleration/energy drift too large 3.91266132812530 + 11.9369064925071 split increased to 2 itime 640296 + itsplit 1 + acceleration/energy drift too large 3.22851326933295 + 10.3607228423339 split increased to 2 itime 640300 + itsplit 1 + acceleration/energy drift too large 5.73429033103735 + 12.4491087336185 split increased to 2 itime 640471 + itsplit 1 + acceleration/energy drift too large 6.11086242511048 + 24.9213039169619 split increased to 2 itime 640631 + itsplit 1 + acceleration/energy drift too large 7.22598447497305 + 16.5604493187080 split increased to 2 itime 640681 + itsplit 1 + acceleration/energy drift too large 14.1894928413524 + 62.7618145737475 split increased to 2 itime 640962 + itsplit 1 + acceleration/energy drift too large 3.62329406771329 + 16.0700551189854 split increased to 4 itime 640962 + itsplit 2 + acceleration/energy drift too large 3.42122869387669 + 11.2231233514544 split increased to 2 itime 641041 + itsplit 1 + acceleration/energy drift too large 3.00276085415953 + 21.1159239383801 split increased to 2 itime 641353 + itsplit 1 + acceleration/energy drift too large 2.99971789979545 + 13.2195348311053 split increased to 2 itime 641357 + itsplit 1 + acceleration/energy drift too large 6.24077546962863 + 25.1056089413894 split increased to 2 itime 642481 + itsplit 1 + acceleration/energy drift too large 3.67728639548230 + 16.7744147609823 split increased to 2 itime 642633 + itsplit 1 + acceleration/energy drift too large 4.37370556165024 + 10.4741172758471 split increased to 2 itime 642644 + itsplit 1 + acceleration/energy drift too large 1.55725923554902 + 13.6925817338256 split increased to 2 itime 643488 + itsplit 1 + acceleration/energy drift too large 2.86169899824971 + 12.2327401660200 split increased to 2 itime 643586 + itsplit 1 + acceleration/energy drift too large 11.3785494097924 + 60.0756999535705 split increased to 2 itime 645678 + itsplit 1 + acceleration/energy drift too large 2.49108326243160 + 12.1734851098433 split increased to 4 itime 645678 + itsplit 2 + acceleration/energy drift too large 4.74749423461805 + 12.8307181304668 split increased to 2 itime 647087 + itsplit 1 + acceleration/energy drift too large 5.58180536363731 + 16.6679035142346 split increased to 2 itime 647593 + itsplit 1 + acceleration/energy drift too large 17.1724466865508 + 113.567449114696 split increased to 2 itime 649068 + itsplit 1 + acceleration/energy drift too large 2.91463226374264 + 18.8877731971016 split increased to 4 itime 649068 + itsplit 1 + acceleration/energy drift too large 9.73044598716956 + 53.6852826646586 split increased to 2 itime 649667 + itsplit 1 + acceleration/energy drift too large 5.99619247055488 + 23.7624336633405 split increased to 2 itime 649999 + itsplit 1 Velocities reset to random values, time 129999.80 + acceleration/energy drift too large 4.62535878963817 + 27.4696798603177 split increased to 2 itime 650344 + itsplit 1 + acceleration/energy drift too large 3.73293135178210 + 27.5178361182993 split increased to 2 itime 650978 + itsplit 1 + acceleration/energy drift too large 5.34322696411000 + 32.4767098829050 split increased to 2 itime 652742 + itsplit 1 + acceleration/energy drift too large 3.12061448278396 + 20.1713319381800 split increased to 2 itime 656414 + itsplit 1 + acceleration/energy drift too large 10.4783122146943 + 48.9719079925684 split increased to 2 itime 657555 + itsplit 1 + acceleration/energy drift too large 2.41371230094004 + 14.5809220120447 split increased to 2 itime 659872 + itsplit 1 Velocities reset to random values, time 131999.80 + acceleration/energy drift too large 4.78850153589871 + 13.0931366521131 split increased to 2 itime 660723 + itsplit 1 + acceleration/energy drift too large 9.66072181704057 + 44.7055256230949 split increased to 2 itime 660909 + itsplit 1 + acceleration/energy drift too large 6.28298310165240 + 25.8316018068304 split increased to 2 itime 662105 + itsplit 1 + acceleration/energy drift too large 4.61032849705654 + 22.0150139035228 split increased to 2 itime 663230 + itsplit 1 + acceleration/energy drift too large 6.00982697522521 + 16.7808143561205 split increased to 2 itime 665126 + itsplit 1 + acceleration/energy drift too large 4.29761659187874 + 13.8389430916353 split increased to 2 itime 665427 + itsplit 1 + acceleration/energy drift too large 4.49294367021075 + 10.0015674199440 split increased to 2 itime 665478 + itsplit 1 + acceleration/energy drift too large 3.82219634840162 + 10.4916655336026 split increased to 2 itime 668130 + itsplit 1 + acceleration/energy drift too large 5.96094732042994 + 17.7703967803927 split increased to 2 itime 668261 + itsplit 1 + acceleration/energy drift too large 4.89829468611348 + 12.0538031415534 split increased to 2 itime 668336 + itsplit 1 + acceleration/energy drift too large 12.1335050769766 + 64.3482700132136 split increased to 2 itime 668445 + itsplit 1 + acceleration/energy drift too large 4.02320339839840 + 14.8937021816675 split increased to 2 itime 669040 + itsplit 1 + acceleration/energy drift too large 4.37223349949132 + 17.1658710500645 split increased to 2 itime 669860 + itsplit 1 Velocities reset to random values, time 133999.80 + acceleration/energy drift too large 4.39898780391572 + 19.4765180536983 split increased to 2 itime 670481 + itsplit 1 + acceleration/energy drift too large 4.04788139707366 + 10.6701854910575 split increased to 2 itime 674226 + itsplit 1 + acceleration/energy drift too large 4.24798732802235 + 25.6638290593318 split increased to 2 itime 674771 + itsplit 1 + acceleration/energy drift too large 4.32785464484765 + 13.3743245923795 split increased to 2 itime 675004 + itsplit 1 + acceleration/energy drift too large 6.01749921922012 + 31.1557172474781 split increased to 2 itime 675048 + itsplit 1 + acceleration/energy drift too large 5.07111953847073 + 21.4290652104006 split increased to 2 itime 675391 + itsplit 1 + acceleration/energy drift too large 5.12391341884474 + 10.2864342656937 split increased to 2 itime 675607 + itsplit 1 + acceleration/energy drift too large 5.50944853554163 + 31.2879529447634 split increased to 2 itime 676330 + itsplit 1 + acceleration/energy drift too large 6.48040329681869 + 32.8386781768475 split increased to 2 itime 676420 + itsplit 1 + acceleration/energy drift too large 3.10262433842975 + 10.6509109753339 split increased to 2 itime 676898 + itsplit 1 + acceleration/energy drift too large 10.8623951163489 + 69.5898491294610 split increased to 2 itime 678300 + itsplit 1 + acceleration/energy drift too large 2.52441412857642 + 12.9910731840389 split increased to 4 itime 678300 + itsplit 1 + acceleration/energy drift too large 6.52804814000305 + 41.9147165499755 split increased to 2 itime 679552 + itsplit 1 + acceleration/energy drift too large 5.40281236555388 + 19.2514326680344 split increased to 2 itime 679567 + itsplit 1 + acceleration/energy drift too large 7.44131593506286 + 41.6093859695981 split increased to 2 itime 679651 + itsplit 1 + acceleration/energy drift too large 5.90304691180671 + 32.8391081927771 split increased to 2 itime 679674 + itsplit 1 + acceleration/energy drift too large 6.71109743673371 + 31.1593000749481 split increased to 2 itime 679676 + itsplit 1 + acceleration/energy drift too large 2.73450640564816 + 12.8698419784926 split increased to 4 itime 679676 + itsplit 1 + acceleration/energy drift too large 8.32782148441198 + 19.4817813475231 split increased to 2 itime 679885 + itsplit 1 Velocities reset to random values, time 135999.80 + acceleration/energy drift too large 3.83668976079277 + 19.2109693149152 split increased to 2 itime 680329 + itsplit 1 + acceleration/energy drift too large 5.88609447897641 + 12.0648264981557 split increased to 2 itime 681431 + itsplit 1 + acceleration/energy drift too large 5.86053054257781 + 33.8877650497518 split increased to 2 itime 681719 + itsplit 1 + acceleration/energy drift too large 6.52500619191552 + 20.7599067078987 split increased to 2 itime 682815 + itsplit 1 + acceleration/energy drift too large 3.04880828463340 + 13.7398773015852 split increased to 2 itime 683020 + itsplit 1 + acceleration/energy drift too large 6.69369321616485 + 13.9990975724032 split increased to 2 itime 683283 + itsplit 1 + acceleration/energy drift too large 5.23618767133098 + 12.9703143621347 split increased to 2 itime 683312 + itsplit 1 + acceleration/energy drift too large 3.47848308236124 + 10.8920710917359 split increased to 2 itime 683420 + itsplit 1 + acceleration/energy drift too large 5.77425574531984 + 15.9321698489354 split increased to 2 itime 685001 + itsplit 1 + acceleration/energy drift too large 4.78576434663960 + 18.9848114224845 split increased to 2 itime 685486 + itsplit 1 + acceleration/energy drift too large 8.95051829270475 + 26.0985813353001 split increased to 2 itime 686410 + itsplit 1 + acceleration/energy drift too large 5.27035803402023 + 13.8537643596133 split increased to 2 itime 686850 + itsplit 1 + acceleration/energy drift too large 1.88185288139653 + 10.4752137226399 split increased to 2 itime 686982 + itsplit 1 + acceleration/energy drift too large 11.9606352779224 + 57.7497909705213 split increased to 2 itime 687931 + itsplit 1 + acceleration/energy drift too large 2.83487525808160 + 18.4142484922531 split increased to 4 itime 687931 + itsplit 1 + acceleration/energy drift too large 1.92726508569327 + 14.2430931373822 split increased to 2 itime 688754 + itsplit 1 Velocities reset to random values, time 137999.80 + acceleration/energy drift too large 2.56681668890711 + 21.4948796680863 split increased to 2 itime 690006 + itsplit 1 + acceleration/energy drift too large 5.99179532566691 + 26.7553438186719 split increased to 2 itime 690211 + itsplit 1 + acceleration/energy drift too large 3.77067773605480 + 30.2275892304465 split increased to 2 itime 691436 + itsplit 1 + acceleration/energy drift too large 4.27292919771583 + 10.4478680604994 split increased to 2 itime 692106 + itsplit 1 + acceleration/energy drift too large 5.03333260400241 + 10.0274498767210 split increased to 2 itime 692207 + itsplit 1 + acceleration/energy drift too large 3.20278003715589 + 11.5202100793791 split increased to 2 itime 692465 + itsplit 1 + acceleration/energy drift too large 5.40751042129251 + 17.7742270714383 split increased to 2 itime 692791 + itsplit 1 + acceleration/energy drift too large 4.94308070782740 + 29.5717274262642 split increased to 2 itime 692896 + itsplit 1 + acceleration/energy drift too large 3.87741995325826 + 13.6294726409417 split increased to 2 itime 693298 + itsplit 1 + acceleration/energy drift too large 7.98258418567227 + 29.1179350889020 split increased to 2 itime 693612 + itsplit 1 + acceleration/energy drift too large 2.36914242216512 + 19.5036457789073 split increased to 2 itime 693685 + itsplit 1 + acceleration/energy drift too large 5.69669794276481 + 40.6102684986143 split increased to 2 itime 694057 + itsplit 1 + acceleration/energy drift too large 5.29315047918184 + 19.3889190534506 split increased to 2 itime 694116 + itsplit 1 + acceleration/energy drift too large 3.52756650183848 + 16.7841416036274 split increased to 2 itime 694125 + itsplit 1 + acceleration/energy drift too large 3.67691171695912 + 21.5675516107547 split increased to 2 itime 695307 + itsplit 1 + acceleration/energy drift too large 10.8443086473719 + 56.1597685559824 split increased to 2 itime 695756 + itsplit 1 + acceleration/energy drift too large 6.94299291214412 + 14.0161820417590 split increased to 2 itime 695932 + itsplit 1 + acceleration/energy drift too large 5.19062647677710 + 12.6170613958460 split increased to 2 itime 696519 + itsplit 1 + acceleration/energy drift too large 6.09415057912963 + 16.5106176715828 split increased to 2 itime 696932 + itsplit 1 + acceleration/energy drift too large 3.05986622896694 + 11.3104934820040 split increased to 2 itime 697046 + itsplit 1 + acceleration/energy drift too large 8.54028904963511 + 46.4148481767631 split increased to 2 itime 697320 + itsplit 1 + acceleration/energy drift too large 5.69987716389526 + 31.7005497307753 split increased to 2 itime 699002 + itsplit 1 + acceleration/energy drift too large 6.46115438065238 + 13.6621065528287 split increased to 2 itime 699205 + itsplit 1 Velocities reset to random values, time 139999.80 REMD synchro at 700000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 346.011718750000 0.000000000000000E+000 + REMD gather times= 289.394531250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 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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 +ACC 1 250.00000 0.42857 14 +ACC 2 260.00000 0.28571 14 +ACC 3 270.00000 0.64286 14 +ACC 4 280.00000 0.64286 14 +ACC 5 290.00000 0.71429 14 +ACC 6 300.00000 0.78571 14 +ACC 7 310.00000 0.71429 14 +ACC 8 320.00000 0.57143 14 +ACC 9 330.00000 0.71429 14 +ACC 10 340.00000 0.64286 14 +ACC 11 350.00000 0.78571 14 +ACC 12 360.00000 0.85714 14 +ACC 13 370.00000 0.71429 14 +ACC 14 380.00000 1.00000 14 +ACC 15 390.00000 0.92857 14 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 8.11720449887750 + 35.9480100658249 split increased to 2 itime 700837 + itsplit 1 + acceleration/energy drift too large 5.20286849453995 + 12.8545924301821 split increased to 2 itime 700972 + itsplit 1 + acceleration/energy drift too large 3.65116170912629 + 14.3466085630485 split increased to 2 itime 701242 + itsplit 1 + acceleration/energy drift too large 2.91870628148037 + 11.4368301937584 split increased to 2 itime 701344 + itsplit 1 + acceleration/energy drift too large 3.80146513655856 + 23.4488948333596 split increased to 2 itime 702310 + itsplit 1 + acceleration/energy drift too large 6.13751273749208 + 14.3244520265397 split increased to 2 itime 702326 + itsplit 1 + acceleration/energy drift too large 3.03443628466139 + 18.3422873181726 split increased to 2 itime 703114 + itsplit 1 + acceleration/energy drift too large 3.44391616236463 + 18.5905922480110 split increased to 2 itime 703490 + itsplit 1 + acceleration/energy drift too large 4.85689491137434 + 10.4491899217320 split increased to 2 itime 703885 + itsplit 1 + acceleration/energy drift too large 2.57350219389582 + 10.3015361013323 split increased to 2 itime 704065 + itsplit 1 + acceleration/energy drift too large 8.97585198007661 + 41.1269172966464 split increased to 2 itime 704832 + itsplit 1 + acceleration/energy drift too large 6.72849882921725 + 16.4846300918076 split increased to 2 itime 707001 + itsplit 1 + acceleration/energy drift too large 16.4469352140303 + 97.2940181309860 split increased to 2 itime 707127 + itsplit 1 + acceleration/energy drift too large 6.61555808148272 + 23.2879786306406 split increased to 2 itime 708229 + itsplit 1 + acceleration/energy drift too large 9.10617472573240 + 42.4662918953065 split increased to 2 itime 708329 + itsplit 1 + acceleration/energy drift too large 4.02172850170034 + 13.7115458243418 split increased to 2 itime 708521 + itsplit 1 + acceleration/energy drift too large 5.11370333388024 + 13.8433798174794 split increased to 2 itime 708774 + itsplit 1 + acceleration/energy drift too large 7.04000769985109 + 13.7544815544171 split increased to 2 itime 709858 + itsplit 1 Velocities reset to random values, time 141999.80 + acceleration/energy drift too large 5.41956251847003 + 11.8718423596905 split increased to 2 itime 710179 + itsplit 1 + acceleration/energy drift too large 4.81696801389753 + 26.3718841761635 split increased to 2 itime 710750 + itsplit 1 + acceleration/energy drift too large 5.38576592170803 + 28.6667942437354 split increased to 2 itime 710936 + itsplit 1 + acceleration/energy drift too large 6.61411892544192 + 30.0768132868370 split increased to 2 itime 711316 + itsplit 1 + acceleration/energy drift too large 5.58278496491360 + 31.9213860315535 split increased to 2 itime 713478 + itsplit 1 + acceleration/energy drift too large 2.31104493200979 + 13.7926843226157 split increased to 2 itime 715117 + itsplit 1 + acceleration/energy drift too large 12.4344436210483 + 69.9848558146578 split increased to 2 itime 715463 + itsplit 1 + acceleration/energy drift too large 5.90543797327927 + 10.5072962885552 split increased to 2 itime 715686 + itsplit 1 + acceleration/energy drift too large 6.42985738275233 + 27.5992434588681 split increased to 2 itime 715718 + itsplit 1 + acceleration/energy drift too large 4.65908160790281 + 28.1598205863369 split increased to 2 itime 716098 + itsplit 1 + acceleration/energy drift too large 2.23121348824216 + 13.1518524731892 split increased to 2 itime 716145 + itsplit 1 + acceleration/energy drift too large 5.56272107748309 + 13.8763371375724 split increased to 2 itime 716363 + itsplit 1 + acceleration/energy drift too large 2.98462205643197 + 17.8720134155159 split increased to 2 itime 716884 + itsplit 1 + acceleration/energy drift too large 3.33009756929900 + 10.2609663529504 split increased to 2 itime 717177 + itsplit 1 + acceleration/energy drift too large 5.57847995984232 + 11.5085069218216 split increased to 2 itime 717572 + itsplit 1 + acceleration/energy drift too large 4.67674970316485 + 12.8904797847084 split increased to 2 itime 717756 + itsplit 1 + acceleration/energy drift too large 3.29465335465414 + 14.1381280155952 split increased to 2 itime 719911 + itsplit 1 Velocities reset to random values, time 143999.80 + acceleration/energy drift too large 4.17876882041245 + 12.6188064936655 split increased to 2 itime 720634 + itsplit 1 + acceleration/energy drift too large 11.4380824747569 + 68.3078496706706 split increased to 2 itime 721232 + itsplit 1 + acceleration/energy drift too large 5.11039078682322 + 11.8668300255710 split increased to 2 itime 723487 + itsplit 1 + acceleration/energy drift too large 4.20128522536592 + 13.2073982530203 split increased to 2 itime 724395 + itsplit 1 + acceleration/energy drift too large 7.32910906097292 + 15.3965348106003 split increased to 2 itime 724995 + itsplit 1 + acceleration/energy drift too large 5.59800121191789 + 16.3143181601815 split increased to 2 itime 726181 + itsplit 1 + acceleration/energy drift too large 5.35721270345146 + 16.8490833272991 split increased to 2 itime 727235 + itsplit 1 + acceleration/energy drift too large 7.38290872145886 + 16.2037233603391 split increased to 2 itime 727292 + itsplit 1 + acceleration/energy drift too large 4.14860702237382 + 26.5630068950048 split increased to 4 itime 727292 + itsplit 2 Velocities reset to random values, time 145999.80 + acceleration/energy drift too large 2.93984517309579 + 16.6782394655914 split increased to 2 itime 730311 + itsplit 1 + acceleration/energy drift too large 2.87219861895303 + 19.2097047407069 split increased to 2 itime 731608 + itsplit 1 + acceleration/energy drift too large 4.58372514549138 + 11.5546377752536 split increased to 2 itime 732658 + itsplit 1 + acceleration/energy drift too large 6.12112685378053 + 18.0574184678024 split increased to 2 itime 732661 + itsplit 1 + acceleration/energy drift too large 4.63558059761805 + 16.0132457848208 split increased to 2 itime 733127 + itsplit 1 + acceleration/energy drift too large 4.95334629856386 + 11.7491351593690 split increased to 2 itime 733757 + itsplit 1 + acceleration/energy drift too large 7.13269906841022 + 27.3481393944862 split increased to 2 itime 733784 + itsplit 1 + acceleration/energy drift too large 5.34162759775089 + 10.3869080051152 split increased to 2 itime 733867 + itsplit 1 + acceleration/energy drift too large 8.02238040168975 + 12.2542596578837 split increased to 2 itime 735302 + itsplit 1 + acceleration/energy drift too large 9.12264549381156 + 19.6528535756718 split increased to 2 itime 735337 + itsplit 1 + acceleration/energy drift too large 5.02297643618615 + 25.3981467102304 split increased to 2 itime 736573 + itsplit 1 + acceleration/energy drift too large 2.88742437039917 + 10.7222733878431 split increased to 2 itime 736574 + itsplit 1 + acceleration/energy drift too large 4.97219204837219 + 12.3981382578386 split increased to 2 itime 737065 + itsplit 1 + acceleration/energy drift too large 3.72757055319022 + 10.1054772523544 split increased to 2 itime 737335 + itsplit 1 + acceleration/energy drift too large 2.81868967659850 + 11.2431565642037 split increased to 2 itime 737675 + itsplit 1 + acceleration/energy drift too large 6.50604436404839 + 16.6885463296399 split increased to 2 itime 738314 + itsplit 1 + acceleration/energy drift too large 8.70774623624325 + 18.2012777646865 split increased to 2 itime 738546 + itsplit 1 + acceleration/energy drift too large 2.47782988433004 + 10.0135387853222 split increased to 2 itime 738712 + itsplit 1 + acceleration/energy drift too large 9.65720027644816 + 24.6737706627431 split increased to 2 itime 739966 + itsplit 1 Velocities reset to random values, time 147999.80 + acceleration/energy drift too large 5.83490275310682 + 17.2734500308748 split increased to 2 itime 740293 + itsplit 1 + acceleration/energy drift too large 2.41967888178194 + 16.5005673295931 split increased to 2 itime 740294 + itsplit 1 + acceleration/energy drift too large 5.92684639184068 + 15.7753993440322 split increased to 2 itime 740501 + itsplit 1 + acceleration/energy drift too large 12.2378054799971 + 59.1222401237592 split increased to 2 itime 740859 + itsplit 1 + acceleration/energy drift too large 4.71147203452646 + 15.9378132209512 split increased to 2 itime 742086 + itsplit 1 + acceleration/energy drift too large 10.1241154141147 + 49.5651476664475 split increased to 2 itime 742230 + itsplit 1 + acceleration/energy drift too large 8.55238928648374 + 38.8082947300162 split increased to 2 itime 742508 + itsplit 1 + acceleration/energy drift too large 4.63291759153817 + 11.1657627033866 split increased to 2 itime 743021 + itsplit 1 + acceleration/energy drift too large 6.13868702936043 + 15.0285456202743 split increased to 2 itime 744307 + itsplit 1 + acceleration/energy drift too large 12.3268103576927 + 71.5848824410426 split increased to 2 itime 745411 + itsplit 1 + acceleration/energy drift too large 6.43333392431065 + 25.1487072571966 split increased to 2 itime 745503 + itsplit 1 + acceleration/energy drift too large 4.42890359526283 + 28.2654360317681 split increased to 2 itime 745910 + itsplit 1 + acceleration/energy drift too large 7.42291403604513 + 24.8953925887195 split increased to 2 itime 746575 + itsplit 1 + acceleration/energy drift too large 6.35426872326548 + 27.2522682659169 split increased to 2 itime 746750 + itsplit 1 + acceleration/energy drift too large 9.94254704370798 + 47.4011936929260 split increased to 2 itime 747315 + itsplit 1 + acceleration/energy drift too large 1.86492680196737 + 16.1965681695899 split increased to 2 itime 747316 + itsplit 1 Velocities reset to random values, time 149999.80 + acceleration/energy drift too large 9.18073560331282 + 40.8131448443545 split increased to 2 itime 750272 + itsplit 1 + acceleration/energy drift too large 8.02506036965276 + 27.3447807980334 split increased to 2 itime 750382 + itsplit 1 + acceleration/energy drift too large 5.60951223725942 + 35.9614690629819 split increased to 2 itime 750508 + itsplit 1 + acceleration/energy drift too large 4.95595725865051 + 17.4492818381553 split increased to 2 itime 751304 + itsplit 1 + acceleration/energy drift too large 3.73181631291966 + 10.4755639424838 split increased to 2 itime 752293 + itsplit 1 + acceleration/energy drift too large 6.90583579822753 + 24.6091661110682 split increased to 2 itime 752848 + itsplit 1 + acceleration/energy drift too large 5.24105425922398 + 11.9415380346706 split increased to 2 itime 753876 + itsplit 1 + acceleration/energy drift too large 8.52361774962486 + 32.4861818878236 split increased to 2 itime 754187 + itsplit 1 + acceleration/energy drift too large 2.73130154577056 + 18.1237370995500 split increased to 2 itime 755400 + itsplit 1 + acceleration/energy drift too large 6.70424968925215 + 16.4283046687343 split increased to 2 itime 755767 + itsplit 1 + acceleration/energy drift too large 3.33215995949377 + 16.4680278816705 split increased to 2 itime 756496 + itsplit 1 + acceleration/energy drift too large 5.33228968024792 + 17.3087721044395 split increased to 2 itime 757093 + itsplit 1 + acceleration/energy drift too large 6.14438587743912 + 38.1088809303817 split increased to 2 itime 757895 + itsplit 1 + acceleration/energy drift too large 4.50686292909664 + 20.9265187146252 split increased to 2 itime 757896 + itsplit 1 + acceleration/energy drift too large 4.75898405283910 + 24.3325506372013 split increased to 2 itime 757945 + itsplit 1 + acceleration/energy drift too large 4.13289930847467 + 15.3431473940614 split increased to 2 itime 759483 + itsplit 1 + acceleration/energy drift too large 4.61127655077977 + 17.4779517495459 split increased to 2 itime 759498 + itsplit 1 + acceleration/energy drift too large 8.71369381594099 + 49.7366412149935 split increased to 2 itime 759632 + itsplit 1 Velocities reset to random values, time 151999.80 + acceleration/energy drift too large 6.43580397827309 + 16.4233096795613 split increased to 2 itime 760152 + itsplit 1 + acceleration/energy drift too large 11.3122136603536 + 56.1496273279264 split increased to 2 itime 760332 + itsplit 1 + acceleration/energy drift too large 10.5746997896608 + 54.3289665205038 split increased to 2 itime 761220 + itsplit 1 + acceleration/energy drift too large 2.41838248175020 + 10.4293443716903 split increased to 4 itime 761220 + itsplit 1 + acceleration/energy drift too large 4.98992831216492 + 27.6345901284655 split increased to 2 itime 761240 + itsplit 1 + acceleration/energy drift too large 6.41191990956657 + 12.9059647831487 split increased to 2 itime 761412 + itsplit 1 + acceleration/energy drift too large 5.39856174090225 + 13.6998856578941 split increased to 2 itime 761745 + itsplit 1 + acceleration/energy drift too large 10.9372724975527 + 52.1245815935940 split increased to 2 itime 762041 + itsplit 1 + acceleration/energy drift too large 0.871225091661636 + 17.5098023455650 split increased to 2 itime 762042 + itsplit 1 + acceleration/energy drift too large 2.66028331637075 + 17.1256845723536 split increased to 2 itime 762933 + itsplit 1 + acceleration/energy drift too large 1.99596918528786 + 10.1375597393198 split increased to 2 itime 764429 + itsplit 1 + acceleration/energy drift too large 4.76122578243500 + 33.2316986484702 split increased to 2 itime 765387 + itsplit 1 + acceleration/energy drift too large 2.20348187658971 + 13.1574881122650 split increased to 2 itime 765565 + itsplit 1 + acceleration/energy drift too large 6.73122130913325 + 20.3494918023678 split increased to 2 itime 765762 + itsplit 1 + acceleration/energy drift too large 4.05257069096200 + 13.7211572297740 split increased to 2 itime 766130 + itsplit 1 + acceleration/energy drift too large 5.29862556826967 + 18.6732141953551 split increased to 2 itime 766149 + itsplit 1 + acceleration/energy drift too large 7.34969421196595 + 28.4653834893784 split increased to 2 itime 766196 + itsplit 1 + acceleration/energy drift too large 4.10560066737414 + 13.9493792661245 split increased to 2 itime 766322 + itsplit 1 + acceleration/energy drift too large 6.88546908694253 + 26.3549059304166 split increased to 2 itime 766694 + itsplit 1 + acceleration/energy drift too large 4.98283677444414 + 26.9657731682248 split increased to 2 itime 766871 + itsplit 1 + acceleration/energy drift too large 5.26777550871686 + 20.4828325361774 split increased to 2 itime 768135 + itsplit 1 + acceleration/energy drift too large 4.11280396191990 + 11.1876323328568 split increased to 2 itime 768926 + itsplit 1 + acceleration/energy drift too large 8.82345757363100 + 36.5298472303389 split increased to 2 itime 769591 + itsplit 1 Velocities reset to random values, time 153999.80 + acceleration/energy drift too large 11.1910424687684 + 40.7188092355586 split increased to 2 itime 770235 + itsplit 1 + acceleration/energy drift too large 10.5854544304928 + 25.9528329783793 split increased to 2 itime 770726 + itsplit 1 + acceleration/energy drift too large 4.69032627165788 + 11.5541667518256 split increased to 2 itime 770731 + itsplit 1 + acceleration/energy drift too large 4.80943699344173 + 23.1316211490282 split increased to 2 itime 771598 + itsplit 1 + acceleration/energy drift too large 2.17229198486053 + 13.6663633568850 split increased to 2 itime 772197 + itsplit 1 + acceleration/energy drift too large 7.76051794799924 + 29.0857784015039 split increased to 2 itime 774249 + itsplit 1 + acceleration/energy drift too large 3.20373989756117 + 18.6902964243555 split increased to 4 itime 774249 + itsplit 1 + acceleration/energy drift too large 3.79313504265284 + 11.8255465091502 split increased to 2 itime 774655 + itsplit 1 + acceleration/energy drift too large 7.91957039254655 + 22.6103948475217 split increased to 2 itime 774855 + itsplit 1 + acceleration/energy drift too large 9.35138659701622 + 40.1408374545245 split increased to 2 itime 774986 + itsplit 1 + acceleration/energy drift too large 4.10039017596775 + 12.0957930486731 split increased to 2 itime 775749 + itsplit 1 + acceleration/energy drift too large 4.40218727179321 + 15.4243037897106 split increased to 2 itime 776727 + itsplit 1 + acceleration/energy drift too large 6.20964998360838 + 13.9519295998203 split increased to 2 itime 776745 + itsplit 1 + acceleration/energy drift too large 8.14494633948772 + 31.1615276441521 split increased to 2 itime 776813 + itsplit 1 + acceleration/energy drift too large 6.80920668896092 + 18.1177734149848 split increased to 2 itime 777058 + itsplit 1 + acceleration/energy drift too large 3.42789236439444 + 10.5155884635245 split increased to 2 itime 779369 + itsplit 1 + acceleration/energy drift too large 5.32212115567097 + 13.4852111934292 split increased to 2 itime 779490 + itsplit 1 Velocities reset to random values, time 155999.80 + acceleration/energy drift too large 7.89059523579495 + 29.7824564856205 split increased to 2 itime 780514 + itsplit 1 + acceleration/energy drift too large 2.71836043120833 + 16.4688426410573 split increased to 2 itime 781975 + itsplit 1 + acceleration/energy drift too large 5.42582174827306 + 16.8035911065003 split increased to 2 itime 782225 + itsplit 1 + acceleration/energy drift too large 8.79604114949452 + 29.9117030853523 split increased to 2 itime 784403 + itsplit 1 + acceleration/energy drift too large 4.34478328475579 + 13.0516309207492 split increased to 2 itime 785038 + itsplit 1 + acceleration/energy drift too large 12.0267992958826 + 64.9158377959301 split increased to 2 itime 785502 + itsplit 1 + acceleration/energy drift too large 2.86927783949805 + 15.0302174377880 split increased to 4 itime 785502 + itsplit 2 + acceleration/energy drift too large 6.74416749588866 + 24.7782896947259 split increased to 2 itime 785868 + itsplit 1 + acceleration/energy drift too large 3.99836343483443 + 24.2067372343023 split increased to 2 itime 785966 + itsplit 1 + acceleration/energy drift too large 8.82858130530756 + 25.5700047616842 split increased to 2 itime 786111 + itsplit 1 + acceleration/energy drift too large 5.26427715361465 + 12.6662623681970 split increased to 2 itime 786136 + itsplit 1 + acceleration/energy drift too large 9.96173353016672 + 43.6827276596895 split increased to 2 itime 786329 + itsplit 1 + acceleration/energy drift too large 4.52902428315935 + 25.9415672960537 split increased to 2 itime 786588 + itsplit 1 + acceleration/energy drift too large 4.92084190225243 + 17.8031580601729 split increased to 2 itime 786765 + itsplit 1 + acceleration/energy drift too large 1.35539646830949 + 10.3713693132301 split increased to 2 itime 786881 + itsplit 1 + acceleration/energy drift too large 2.27825760356459 + 13.3588520840026 split increased to 2 itime 787466 + itsplit 1 + acceleration/energy drift too large 5.19137047009736 + 11.9724768790205 split increased to 2 itime 788231 + itsplit 1 + acceleration/energy drift too large 4.15474330978859 + 11.3954412117450 split increased to 2 itime 789090 + itsplit 1 Velocities reset to random values, time 157999.80 + acceleration/energy drift too large 2.07413870656877 + 10.0887247025908 split increased to 2 itime 790839 + itsplit 1 + acceleration/energy drift too large 7.03703398252484 + 20.9053438238816 split increased to 2 itime 791459 + itsplit 1 + acceleration/energy drift too large 3.34588286521393 + 15.5168908264045 split increased to 2 itime 792734 + itsplit 1 + acceleration/energy drift too large 5.12104252925255 + 28.0971337976728 split increased to 2 itime 792914 + itsplit 1 + acceleration/energy drift too large 3.86619542414277 + 12.7648498051125 split increased to 2 itime 793586 + itsplit 1 + acceleration/energy drift too large 4.55321589755684 + 11.3463573333294 split increased to 2 itime 793865 + itsplit 1 + acceleration/energy drift too large 5.71154648315159 + 16.3890263704544 split increased to 2 itime 794091 + itsplit 1 + acceleration/energy drift too large 4.10128754379293 + 11.1876083265659 split increased to 2 itime 794172 + itsplit 1 + acceleration/energy drift too large 5.10858270950534 + 10.3132624488177 split increased to 2 itime 794243 + itsplit 1 + acceleration/energy drift too large 4.09453632971990 + 12.0594182273070 split increased to 2 itime 794372 + itsplit 1 + acceleration/energy drift too large 10.4882739446551 + 55.2994676774204 split increased to 2 itime 794866 + itsplit 1 + acceleration/energy drift too large 3.14512498490513 + 18.4241954271156 split increased to 2 itime 796099 + itsplit 1 + acceleration/energy drift too large 7.67277000254915 + 22.4377690971799 split increased to 2 itime 796173 + itsplit 1 + acceleration/energy drift too large 5.90764020005741 + 14.3886987817941 split increased to 2 itime 796453 + itsplit 1 + acceleration/energy drift too large 2.36630146620928 + 13.2441099504989 split increased to 2 itime 796454 + itsplit 1 + acceleration/energy drift too large 5.75106229184658 + 14.6408888372617 split increased to 2 itime 796582 + itsplit 1 + acceleration/energy drift too large 4.89563322388087 + 16.2882302874806 split increased to 2 itime 796962 + itsplit 1 + acceleration/energy drift too large 4.39014934673668 + 18.8559177610733 split increased to 2 itime 797056 + itsplit 1 + acceleration/energy drift too large 6.45080488641976 + 15.9675085022738 split increased to 2 itime 797057 + itsplit 1 + acceleration/energy drift too large 8.70225101762707 + 29.8320767651172 split increased to 2 itime 797127 + itsplit 1 + acceleration/energy drift too large 4.77883556629849 + 12.6676495324686 split increased to 2 itime 797259 + itsplit 1 + acceleration/energy drift too large 3.97847034476097 + 17.9089733006466 split increased to 2 itime 797870 + itsplit 1 + acceleration/energy drift too large 13.9046206736496 + 82.0800534834106 split increased to 2 itime 799043 + itsplit 1 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 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 - REMD gather times= 395.421875000000 0.000000000000000E+000 + REMD gather times= 330.421875000000 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 0.00000 -34.61544 63.96633 - 7.80678 -1.15351 0.00000 -25.34342 11.59055 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 300.00000 -36.02367 - -39.45949 35.89268 -66.06099 -45.29908 0.00000 0.00000 - -2.16102 14.51784 -3.16333 0.00000 -34.98219 76.71886 - 8.91012 1.67639 0.00000 -32.98934 15.59361 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 3 270.00000 -53.37043 - -43.20854 60.04290 -126.09239 -92.31632 0.00000 0.00000 - -9.11768 20.60391 -4.78776 0.00000 -26.25862 82.29349 - 9.06346 0.12430 0.00000 25.07075 13.62864 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 290.00000 -40.40447 - -39.26084 38.13277 -74.89146 -54.61782 0.00000 0.00000 - -0.74343 15.11219 -7.73965 0.00000 -26.63002 69.56940 - 7.17598 1.67357 0.00000 -19.80090 14.65107 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 5 270.00000 -52.40637 - -45.31999 39.19066 -70.31202 -51.96956 0.00000 0.00000 - -0.62048 14.73685 -2.34733 0.00000 -30.06017 66.47259 - 6.81155 -0.17613 0.00000 -28.37044 13.25039 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 6 340.00000 -29.10531 - -34.44132 26.69506 -40.98127 -25.53868 0.00000 0.00000 - -0.44084 8.26033 -0.96767 0.00000 -27.53286 48.64026 - 6.23011 1.16596 0.00000 -34.75503 13.49099 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 250.00000 -70.11165 - -36.10503 93.50371 -177.99643 -153.71922 0.00000 0.00000 - 5.88205 17.91008 0.17471 0.00000 -30.58142 56.51815 - 13.41570 -0.43629 0.00000 86.68031 7.89841 0.00000 - 0.00000 0.00000 0.00000 0.00000 0.00000 - 8 320.00000 -25.28725 - -33.77038 28.80121 -49.50032 -30.25620 0.00000 0.00000 - 0.22503 10.87632 -3.86692 0.00000 -31.26995 69.34679 - 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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 + REMD writing traj time= 3.906250000000000E-003 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 +ACC 1 250.00000 0.37500 16 +ACC 2 260.00000 0.31250 16 +ACC 3 270.00000 0.62500 16 +ACC 4 280.00000 0.68750 16 +ACC 5 290.00000 0.75000 16 +ACC 6 300.00000 0.75000 16 +ACC 7 310.00000 0.75000 16 +ACC 8 320.00000 0.56250 16 +ACC 9 330.00000 0.75000 16 +ACC 10 340.00000 0.56250 16 +ACC 11 350.00000 0.75000 16 +ACC 12 360.00000 0.87500 16 +ACC 13 370.00000 0.75000 16 +ACC 14 380.00000 1.00000 16 +ACC 15 390.00000 0.87500 16 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 10.1858531917160 + 49.9919055433977 split increased to 2 itime 800546 + itsplit 1 + acceleration/energy drift too large 6.61474356672286 + 18.3511876009471 split increased to 2 itime 802527 + itsplit 1 + acceleration/energy drift too large 5.21083478084351 + 10.3681522438434 split increased to 2 itime 804118 + itsplit 1 + acceleration/energy drift too large 4.36692923036785 + 25.4941574775791 split increased to 2 itime 805344 + itsplit 1 + acceleration/energy drift too large 4.79987247340460 + 11.6800415168608 split increased to 2 itime 805409 + itsplit 1 + acceleration/energy drift too large 3.30152052270426 + 14.7276305437980 split increased to 2 itime 805757 + itsplit 1 + acceleration/energy drift too large 4.00801745839127 + 28.3955531769657 split increased to 2 itime 807191 + itsplit 1 + acceleration/energy drift too large 5.21173836606324 + 12.2168054952948 split increased to 2 itime 808236 + itsplit 1 + acceleration/energy drift too large 2.76797011334551 + 11.2865727348839 split increased to 2 itime 808237 + itsplit 1 + acceleration/energy drift too large 11.0079970507706 + 52.8200178425537 split increased to 2 itime 808820 + itsplit 1 Velocities reset to random values, time 161999.80 + acceleration/energy drift too large 3.35046415160692 + 10.4383116816673 split increased to 2 itime 811809 + itsplit 1 + acceleration/energy drift too large 4.55862164829432 + 12.5028868093941 split increased to 2 itime 812396 + itsplit 1 + acceleration/energy drift too large 6.27634706559778 + 35.6139263812836 split increased to 2 itime 812922 + itsplit 1 + acceleration/energy drift too large 3.83550076493065 + 11.6014717005044 split increased to 2 itime 812946 + itsplit 1 + acceleration/energy drift too large 4.61436679818368 + 23.1127673739172 split increased to 2 itime 813170 + itsplit 1 + acceleration/energy drift too large 6.39564402444074 + 40.2069995174404 split increased to 2 itime 814544 + itsplit 1 + acceleration/energy drift too large 4.10887449328207 + 10.8941575395608 split increased to 2 itime 815618 + itsplit 1 + acceleration/energy drift too large 11.7745541114932 + 72.0105161904506 split increased to 2 itime 815631 + itsplit 1 + acceleration/energy drift too large 2.28214975501604 + 11.8708049838113 split increased to 4 itime 815631 + itsplit 2 + acceleration/energy drift too large 4.75834098985964 + 28.5794833996746 split increased to 2 itime 815802 + itsplit 1 + acceleration/energy drift too large 6.44938426589426 + 26.3602793948603 split increased to 2 itime 816021 + itsplit 1 + acceleration/energy drift too large 3.72090282647722 + 11.1383410967662 split increased to 2 itime 816082 + itsplit 1 + acceleration/energy drift too large 4.80507441603727 + 12.2874470750706 split increased to 2 itime 816890 + itsplit 1 + acceleration/energy drift too large 5.59374898201894 + 14.1866285962887 split increased to 2 itime 817194 + itsplit 1 + acceleration/energy drift too large 4.29296785944024 + 10.3657773872582 split increased to 2 itime 817224 + itsplit 1 + acceleration/energy drift too large 3.84651600551193 + 12.7341021194992 split increased to 2 itime 818387 + itsplit 1 + acceleration/energy drift too large 2.22360495738591 + 14.0847637383396 split increased to 2 itime 818601 + itsplit 1 + acceleration/energy drift too large 5.16983473584117 + 11.2129225123064 split increased to 2 itime 818714 + itsplit 1 Velocities reset to random values, time 163999.80 + acceleration/energy drift too large 8.97951013222568 + 14.8450933627680 split increased to 2 itime 821347 + itsplit 1 + acceleration/energy drift too large 10.7281184582967 + 44.0727871101872 split increased to 2 itime 821714 + itsplit 1 + acceleration/energy drift too large 4.51341949115924 + 16.7004237366531 split increased to 2 itime 821890 + itsplit 1 + acceleration/energy drift too large 5.52141665366594 + 23.8090023103709 split increased to 2 itime 822026 + itsplit 1 + acceleration/energy drift too large 4.42315563535048 + 20.4081954978863 split increased to 2 itime 822360 + itsplit 1 + acceleration/energy drift too large 4.43118357066480 + 17.6242038569295 split increased to 2 itime 822949 + itsplit 1 + acceleration/energy drift too large 4.45232538918048 + 22.7001080092999 split increased to 2 itime 823754 + itsplit 1 + acceleration/energy drift too large 4.31179799890165 + 21.8605874214936 split increased to 2 itime 823963 + itsplit 1 + acceleration/energy drift too large 6.27097032162734 + 17.3929106261447 split increased to 2 itime 825274 + itsplit 1 + acceleration/energy drift too large 16.1231050188181 + 88.9445794602708 split increased to 2 itime 825453 + itsplit 1 + acceleration/energy drift too large 5.06534911294876 + 30.7306392610330 split increased to 2 itime 826381 + itsplit 1 + acceleration/energy drift too large 6.66773689953335 + 21.1417291266588 split increased to 2 itime 828759 + itsplit 1 + acceleration/energy drift too large 4.69846345548895 + 14.2850723594923 split increased to 2 itime 828897 + itsplit 1 Velocities reset to random values, time 165999.80 + acceleration/energy drift too large 9.10020872936095 + 36.8845664715708 split increased to 2 itime 833523 + itsplit 1 + acceleration/energy drift too large 2.10529538187782 + 10.3597285968010 split increased to 2 itime 834469 + itsplit 1 + acceleration/energy drift too large 5.10179818315932 + 21.0053173142724 split increased to 2 itime 835664 + itsplit 1 + acceleration/energy drift too large 4.10983826305805 + 24.6806120989868 split increased to 2 itime 835827 + itsplit 1 + acceleration/energy drift too large 5.15978255256110 + 18.4695534302812 split increased to 2 itime 835967 + itsplit 1 + acceleration/energy drift too large 5.80631599840364 + 25.3401051176140 split increased to 2 itime 836133 + itsplit 1 + acceleration/energy drift too large 3.76238538502701 + 10.6939381889576 split increased to 2 itime 836140 + itsplit 1 + acceleration/energy drift too large 4.71958085722966 + 15.9122227252988 split increased to 2 itime 839727 + itsplit 1 Velocities reset to random values, time 167999.80 + acceleration/energy drift too large 4.26927082160644 + 15.5471866777299 split increased to 2 itime 840317 + itsplit 1 + acceleration/energy drift too large 4.71791412322011 + 14.1516194197991 split increased to 2 itime 841422 + itsplit 1 + acceleration/energy drift too large 7.80259106109826 + 38.9559636911525 split increased to 2 itime 843256 + itsplit 1 + acceleration/energy drift too large 6.24246610723308 + 23.1909798726841 split increased to 2 itime 846051 + itsplit 1 + acceleration/energy drift too large 5.42152683843393 + 36.4638939198863 split increased to 2 itime 846945 + itsplit 1 + acceleration/energy drift too large 2.72470774264122 + 10.1781621424218 split increased to 2 itime 848328 + itsplit 1 + acceleration/energy drift too large 2.98628975273830 + 11.5252323082825 split increased to 2 itime 848535 + itsplit 1 + acceleration/energy drift too large 7.59765432138732 + 36.0831963586074 split increased to 2 itime 849072 + itsplit 1 + acceleration/energy drift too large 7.11045682808745 + 16.0713168218446 split increased to 2 itime 849123 + itsplit 1 + acceleration/energy drift too large 1.76251954056545 + 10.6930352230154 split increased to 2 itime 849364 + itsplit 1 + acceleration/energy drift too large 9.39581665933674 + 47.1173070435289 split increased to 2 itime 849466 + itsplit 1 + acceleration/energy drift too large 2.48090034179985 + 11.0370189796659 split increased to 4 itime 849466 + itsplit 1 + acceleration/energy drift too large 4.85368603575384 + 26.1364330278783 split increased to 2 itime 849606 + itsplit 1 + acceleration/energy drift too large 5.54226555254511 + 31.3092905996061 split increased to 2 itime 849695 + itsplit 1 + acceleration/energy drift too large 3.70270590445924 + 10.3665933714424 split increased to 2 itime 849926 + itsplit 1 Velocities reset to random values, time 169999.80 + acceleration/energy drift too large 3.68185342994993 + 11.3821760217665 split increased to 2 itime 851041 + itsplit 1 + acceleration/energy drift too large 1.30272849302438 + 11.5255973493773 split increased to 2 itime 851510 + itsplit 1 + acceleration/energy drift too large 3.87880302633644 + 12.3183228758084 split increased to 2 itime 851778 + itsplit 1 + acceleration/energy drift too large 5.33004720940022 + 15.5440018808535 split increased to 2 itime 851819 + itsplit 1 + acceleration/energy drift too large 3.41304475117642 + 11.2777203505534 split increased to 2 itime 854377 + itsplit 1 + acceleration/energy drift too large 2.27500270613526 + 15.9377053001000 split increased to 2 itime 855018 + itsplit 1 + acceleration/energy drift too large 10.2867316676197 + 36.7553411283993 split increased to 2 itime 855060 + itsplit 1 + acceleration/energy drift too large 6.24895785298984 + 15.6085990016604 split increased to 2 itime 855349 + itsplit 1 + acceleration/energy drift too large 5.90725842630384 + 39.0462466429432 split increased to 2 itime 855571 + itsplit 1 + acceleration/energy drift too large 3.79779225813693 + 15.5739170626962 split increased to 2 itime 856361 + itsplit 1 + acceleration/energy drift too large 4.28449275870720 + 19.6576330725434 split increased to 2 itime 857531 + itsplit 1 + acceleration/energy drift too large 6.62333786343115 + 12.6131954903391 split increased to 2 itime 858035 + itsplit 1 + acceleration/energy drift too large 6.43179702188010 + 16.1897983967648 split increased to 2 itime 858155 + itsplit 1 + acceleration/energy drift too large 8.11650383037319 + 15.6602078767251 split increased to 2 itime 858432 + itsplit 1 + acceleration/energy drift too large 6.35903095929199 + 23.4297110756282 split increased to 2 itime 858761 + itsplit 1 + acceleration/energy drift too large 2.37405421642417 + 15.1472486608351 split increased to 2 itime 858924 + itsplit 1 + acceleration/energy drift too large 6.09358470738852 + 10.9077721929170 split increased to 2 itime 859471 + itsplit 1 Velocities reset to random values, time 171999.80 + acceleration/energy drift too large 2.99205006305992 + 10.2350419819350 split increased to 2 itime 860018 + itsplit 1 + acceleration/energy drift too large 3.40837723928827 + 25.7902701486737 split increased to 2 itime 860135 + itsplit 1 + acceleration/energy drift too large 7.62635741992279 + 31.4351267351660 split increased to 2 itime 860901 + itsplit 1 + acceleration/energy drift too large 6.93431461412510 + 15.1613228587910 split increased to 2 itime 861303 + itsplit 1 + acceleration/energy drift too large 1.00987298164245 + 10.3397339799149 split increased to 2 itime 861995 + itsplit 1 + acceleration/energy drift too large 4.16853171169325 + 13.0027043121091 split increased to 2 itime 863287 + itsplit 1 + acceleration/energy drift too large 3.41312242463000 + 11.5196222844960 split increased to 2 itime 865038 + itsplit 1 + acceleration/energy drift too large 13.0330892078029 + 57.0795780246197 split increased to 2 itime 868783 + itsplit 1 + acceleration/energy drift too large 2.12413786848346 + 10.0067532313556 split increased to 2 itime 868784 + itsplit 1 Velocities reset to random values, time 173999.80 + acceleration/energy drift too large 4.48316920487698 + 15.3642270727834 split increased to 2 itime 870014 + itsplit 1 + acceleration/energy drift too large 5.46663248460850 + 17.7620124333731 split increased to 2 itime 870462 + itsplit 1 + acceleration/energy drift too large 3.68493117330259 + 15.0465686409301 split increased to 2 itime 871407 + itsplit 1 + acceleration/energy drift too large 6.64682869143959 + 24.9070890424714 split increased to 2 itime 871529 + itsplit 1 + acceleration/energy drift too large 5.14654974865849 + 29.8324859553264 split increased to 2 itime 871817 + itsplit 1 + acceleration/energy drift too large 8.42810352971725 + 17.9736890336102 split increased to 2 itime 872861 + itsplit 1 + acceleration/energy drift too large 8.05814780717397 + 30.6379757016150 split increased to 2 itime 874388 + itsplit 1 + acceleration/energy drift too large 8.33355163012773 + 38.3922122885332 split increased to 2 itime 874537 + itsplit 1 + acceleration/energy drift too large 4.68644641701786 + 16.0673717023889 split increased to 2 itime 876317 + itsplit 1 + acceleration/energy drift too large 5.54838238836925 + 10.2436358313971 split increased to 2 itime 876597 + itsplit 1 + acceleration/energy drift too large 5.00469925291067 + 27.3154930108518 split increased to 2 itime 877533 + itsplit 1 + acceleration/energy drift too large 5.59046583329068 + 26.8590207082939 split increased to 2 itime 877548 + itsplit 1 + acceleration/energy drift too large 5.48771666783080 + 28.7019627916702 split increased to 2 itime 878543 + itsplit 1 + acceleration/energy drift too large 3.73201268096728 + 11.0757880270104 split increased to 2 itime 878693 + itsplit 1 + acceleration/energy drift too large 9.05475934756846 + 37.2516124384736 split increased to 2 itime 878702 + itsplit 1 + acceleration/energy drift too large 5.05447404120733 + 25.2698507175826 split increased to 2 itime 879010 + itsplit 1 Velocities reset to random values, time 175999.80 + acceleration/energy drift too large 9.75728425299078 + 41.0870040318110 split increased to 2 itime 881324 + itsplit 1 + acceleration/energy drift too large 4.47116429398335 + 14.1341879857286 split increased to 2 itime 881606 + itsplit 1 + acceleration/energy drift too large 5.64122344751255 + 18.8058428574082 split increased to 2 itime 881685 + itsplit 1 + acceleration/energy drift too large 3.38201272748284 + 14.2758439607364 split increased to 2 itime 881738 + itsplit 1 + acceleration/energy drift too large 6.24012822934427 + 18.0100837224270 split increased to 2 itime 882462 + itsplit 1 + acceleration/energy drift too large 8.07778553109738 + 25.6531995482950 split increased to 2 itime 882553 + itsplit 1 + acceleration/energy drift too large 9.02012689384697 + 45.8986493682498 split increased to 2 itime 883151 + itsplit 1 + acceleration/energy drift too large 4.38698856093318 + 13.0492338203838 split increased to 2 itime 883152 + itsplit 1 + acceleration/energy drift too large 3.77344730739846 + 31.4190984399745 split increased to 2 itime 883483 + itsplit 1 + acceleration/energy drift too large 6.64034466081295 + 13.3128353634422 split increased to 2 itime 883906 + itsplit 1 + acceleration/energy drift too large 2.99139857812002 + 11.1499735253225 split increased to 2 itime 883907 + itsplit 1 + acceleration/energy drift too large 4.24537943309958 + 18.7215985233019 split increased to 2 itime 883926 + itsplit 1 + acceleration/energy drift too large 4.81741301780442 + 20.8858375981111 split increased to 2 itime 884371 + itsplit 1 + acceleration/energy drift too large 6.52081369720799 + 24.9620853130424 split increased to 2 itime 884974 + itsplit 1 + acceleration/energy drift too large 0.263370944738246 + 12.0317858012129 split increased to 2 itime 884975 + itsplit 1 + acceleration/energy drift too large 3.98878456038785 + 13.0035973568009 split increased to 2 itime 885542 + itsplit 1 + acceleration/energy drift too large 3.18261729071186 + 11.0608343884385 split increased to 2 itime 885578 + itsplit 1 + acceleration/energy drift too large 4.92939709666047 + 18.2408544479708 split increased to 2 itime 885837 + itsplit 1 + acceleration/energy drift too large 4.34515561364903 + 13.1606681215121 split increased to 2 itime 886867 + itsplit 1 + acceleration/energy drift too large 4.64805771470019 + 28.0828383580426 split increased to 2 itime 887096 + itsplit 1 + acceleration/energy drift too large 5.31018609394849 + 32.0949137523407 split increased to 2 itime 889001 + itsplit 1 + acceleration/energy drift too large 6.82513543801012 + 23.6627509990968 split increased to 2 itime 889901 + itsplit 1 + acceleration/energy drift too large 10.9629338214056 + 58.8838096980452 split increased to 2 itime 889927 + itsplit 1 Velocities reset to random values, time 177999.80 + acceleration/energy drift too large 4.36779603957700 + 24.8966689634780 split increased to 2 itime 890498 + itsplit 1 + acceleration/energy drift too large 4.47372517857774 + 19.6760890913935 split increased to 2 itime 890596 + itsplit 1 + acceleration/energy drift too large 4.14351180458100 + 10.4511039981667 split increased to 2 itime 890712 + itsplit 1 + acceleration/energy drift too large 10.2963683940520 + 45.2861029725464 split increased to 2 itime 890950 + itsplit 1 + acceleration/energy drift too large 8.00597792217140 + 28.6236925691628 split increased to 2 itime 892274 + itsplit 1 + acceleration/energy drift too large 5.02319824980618 + 10.7412013842596 split increased to 2 itime 892567 + itsplit 1 + acceleration/energy drift too large 5.66486812447466 + 21.2749068812215 split increased to 2 itime 892592 + itsplit 1 + acceleration/energy drift too large 5.81284141455630 + 28.0663381368691 split increased to 2 itime 893061 + itsplit 1 + acceleration/energy drift too large 4.30815622737141 + 15.5949203230660 split increased to 2 itime 893492 + itsplit 1 + acceleration/energy drift too large 12.1819107276745 + 65.0361040217672 split increased to 2 itime 893925 + itsplit 1 + acceleration/energy drift too large 7.80254918281608 + 14.5743526834994 split increased to 2 itime 894184 + itsplit 1 + acceleration/energy drift too large 3.90420148861399 + 18.7112169089617 split increased to 2 itime 894537 + itsplit 1 + acceleration/energy drift too large 8.09224840033428 + 23.0036447957748 split increased to 2 itime 894588 + itsplit 1 + acceleration/energy drift too large 5.75108790283350 + 22.1618084409864 split increased to 2 itime 895492 + itsplit 1 + acceleration/energy drift too large 8.08098119782837 + 32.6098455266172 split increased to 2 itime 897411 + itsplit 1 + acceleration/energy drift too large 2.27046515056975 + 12.9209978044190 split increased to 2 itime 897412 + itsplit 1 + acceleration/energy drift too large 2.81204518953327 + 10.7801647430719 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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 +ACC 1 250.00000 0.38889 18 +ACC 2 260.00000 0.27778 18 +ACC 3 270.00000 0.61111 18 +ACC 4 280.00000 0.66667 18 +ACC 5 290.00000 0.77778 18 +ACC 6 300.00000 0.72222 18 +ACC 7 310.00000 0.66667 18 +ACC 8 320.00000 0.61111 18 +ACC 9 330.00000 0.72222 18 +ACC 10 340.00000 0.55556 18 +ACC 11 350.00000 0.77778 18 +ACC 12 360.00000 0.88889 18 +ACC 13 370.00000 0.72222 18 +ACC 14 380.00000 1.00000 18 +ACC 15 390.00000 0.88889 18 REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 + REMD exchange time= 7.812500000000000E-003 + acceleration/energy drift too large 4.93437115929913 + 15.0101778190027 split increased to 2 itime 901458 + itsplit 1 + acceleration/energy drift too large 6.23402609252654 + 14.4562536827666 split increased to 2 itime 902306 + itsplit 1 + acceleration/energy drift too large 2.99968056491140 + 20.4446159912064 split increased to 2 itime 902468 + itsplit 1 + acceleration/energy drift too large 3.58446877753617 + 10.2761800414219 split increased to 2 itime 904271 + itsplit 1 + acceleration/energy drift too large 4.00651805994318 + 22.1471642208457 split increased to 2 itime 906132 + itsplit 1 + acceleration/energy drift too large 4.85938913669745 + 14.5226291007124 split increased to 2 itime 906133 + itsplit 1 + acceleration/energy drift too large 4.80027462530083 + 16.3990832941431 split increased to 2 itime 906140 + itsplit 1 + acceleration/energy drift too large 4.29442321794351 + 17.7722159592652 split increased to 2 itime 906286 + itsplit 1 + acceleration/energy drift too large 3.08903550090499 + 12.5731053522371 split increased to 2 itime 906287 + itsplit 1 + acceleration/energy drift too large 6.80185232783696 + 27.1935372158233 split increased to 2 itime 907678 + itsplit 1 + acceleration/energy drift too large 3.87821223950876 + 22.7963857622274 split increased to 2 itime 908163 + itsplit 1 + acceleration/energy drift too large 3.83402775545744 + 11.3250287229579 split increased to 2 itime 908164 + itsplit 1 + acceleration/energy drift too large 3.35094012711318 + 16.4693126884373 split increased to 2 itime 908232 + itsplit 1 + acceleration/energy drift too large 6.30726425217768 + 19.7459594678826 split increased to 2 itime 908549 + itsplit 1 + acceleration/energy drift too large 5.07988741659012 + 17.6543755976998 split increased to 2 itime 908770 + itsplit 1 + acceleration/energy drift too large 2.30347111871892 + 10.3511918379433 split increased to 2 itime 909562 + itsplit 1 + acceleration/energy drift too large 4.22646771764469 + 20.1576902483019 split increased to 2 itime 909591 + itsplit 1 + acceleration/energy drift too large 5.47939704292618 + 22.8704872452274 split increased to 2 itime 909731 + itsplit 1 Velocities reset to random values, time 181999.80 + acceleration/energy drift too large 5.09467054175795 + 26.3969122856032 split increased to 2 itime 910687 + itsplit 1 + acceleration/energy drift too large 5.67033361430972 + 25.6818534970529 split increased to 2 itime 910770 + itsplit 1 + acceleration/energy drift too large 4.99579558348459 + 24.0473705823683 split increased to 2 itime 910798 + itsplit 1 + acceleration/energy drift too large 3.86536720461861 + 21.5771872582344 split increased to 2 itime 913346 + itsplit 1 + acceleration/energy drift too large 3.44077645781660 + 10.2419034181596 split increased to 2 itime 913372 + itsplit 1 + acceleration/energy drift too large 5.28482377800547 + 32.3645650565124 split increased to 2 itime 913588 + itsplit 1 + acceleration/energy drift too large 13.4909664207648 + 69.4081346804915 split increased to 2 itime 915749 + itsplit 1 + acceleration/energy drift too large 12.1372326604667 + 65.6913078401244 split increased to 2 itime 916042 + itsplit 1 + acceleration/energy drift too large 4.40131450822704 + 22.1495751135271 split increased to 2 itime 916232 + itsplit 1 + acceleration/energy drift too large 10.2989448147296 + 51.9670279406022 split increased to 2 itime 917267 + itsplit 1 + acceleration/energy drift too large 3.88462128949334 + 12.4411002466979 split increased to 2 itime 917627 + itsplit 1 + acceleration/energy drift too large 5.31411568143583 + 15.7333203477963 split increased to 2 itime 917720 + itsplit 1 + acceleration/energy drift too large 3.66157513459153 + 12.5476649583374 split increased to 2 itime 917968 + itsplit 1 + acceleration/energy drift too large 5.70706498520026 + 16.5581569994549 split increased to 2 itime 918387 + itsplit 1 Velocities reset to random values, time 183999.80 + acceleration/energy drift too large 5.56429193417560 + 29.3175208962556 split increased to 2 itime 920148 + itsplit 1 + acceleration/energy drift too large 6.64284676109226 + 40.1256986281886 split increased to 2 itime 920893 + itsplit 1 + acceleration/energy drift too large 4.38787227250577 + 21.6276639104141 split increased to 2 itime 921366 + itsplit 1 + acceleration/energy drift too large 3.19740832964449 + 10.1014459500854 split increased to 2 itime 921375 + itsplit 1 + acceleration/energy drift too large 7.38527854588811 + 29.6312062575902 split increased to 2 itime 921552 + itsplit 1 + acceleration/energy drift too large 0.438305168966215 + 10.5232281253846 split increased to 2 itime 921553 + itsplit 1 + acceleration/energy drift too large 1.58109993029180 + 14.7565363565881 split increased to 2 itime 921769 + itsplit 1 + acceleration/energy drift too large 5.67760329803003 + 22.2165147218619 split increased to 2 itime 922374 + itsplit 1 + acceleration/energy drift too large 12.2130329960643 + 70.1010473279690 split increased to 2 itime 922481 + itsplit 1 + acceleration/energy drift too large 8.60481415122008 + 31.1592249184065 split increased to 2 itime 923609 + itsplit 1 + acceleration/energy drift too large 8.23813611453226 + 32.1689412432831 split increased to 2 itime 923896 + itsplit 1 + acceleration/energy drift too large 1.06703222250487 + 13.4953480246859 split increased to 2 itime 923897 + itsplit 1 + acceleration/energy drift too large 4.12304869493284 + 15.3307047070699 split increased to 2 itime 924596 + itsplit 1 + acceleration/energy drift too large 9.22935151192767 + 47.5203519308285 split increased to 2 itime 925930 + itsplit 1 + acceleration/energy drift too large 4.29060269682502 + 21.6584126945005 split increased to 2 itime 926384 + itsplit 1 + acceleration/energy drift too large 3.72724613327602 + 11.7006581107728 split increased to 2 itime 926784 + itsplit 1 + acceleration/energy drift too large 9.90482414129620 + 32.5056758649788 split increased to 2 itime 927004 + itsplit 1 + acceleration/energy drift too large 4.68488846071996 + 19.5894347673683 split increased to 2 itime 927131 + itsplit 1 + acceleration/energy drift too large 5.79449162997045 + 15.0490214221326 split increased to 2 itime 927860 + itsplit 1 + acceleration/energy drift too large 3.80198701355842 + 14.4179139400938 split increased to 2 itime 927922 + itsplit 1 + acceleration/energy drift too large 5.33716600225005 + 10.5087033948092 split increased to 2 itime 927964 + itsplit 1 + acceleration/energy drift too large 4.71105565978845 + 15.7922639658713 split increased to 2 itime 928961 + itsplit 1 + acceleration/energy drift too large 6.08600055206621 + 21.4112799856860 split increased to 2 itime 929176 + itsplit 1 Velocities reset to random values, time 185999.80 + acceleration/energy drift too large 4.47317438085271 + 13.9918727493533 split increased to 2 itime 930716 + itsplit 1 + acceleration/energy drift too large 7.61542398160146 + 20.9377285698323 split increased to 2 itime 930936 + itsplit 1 + acceleration/energy drift too large 5.84231354053295 + 11.9979614683458 split increased to 2 itime 931112 + itsplit 1 + acceleration/energy drift too large 5.14036544416182 + 13.2956735478108 split increased to 2 itime 931812 + itsplit 1 + acceleration/energy drift too large 12.4085325018450 + 72.9235885011681 split increased to 2 itime 931956 + itsplit 1 + acceleration/energy drift too large 4.25445784132679 + 19.7286268432905 split increased to 2 itime 931988 + itsplit 1 + acceleration/energy drift too large 9.30921243877480 + 40.2095483022950 split increased to 2 itime 932199 + itsplit 1 + acceleration/energy drift too large 7.35008464542795 + 21.7813388810560 split increased to 2 itime 932200 + itsplit 1 + acceleration/energy drift too large 1.48243780969227 + 10.6102583561273 split increased to 2 itime 932201 + itsplit 1 + acceleration/energy drift too large 4.25633512692957 + 12.1440705603712 split increased to 2 itime 933754 + itsplit 1 + acceleration/energy drift too large 8.99919094893868 + 36.5826445520266 split increased to 2 itime 933767 + itsplit 1 + acceleration/energy drift too large 4.68498523088640 + 21.4274055628450 split increased to 2 itime 934373 + itsplit 1 + acceleration/energy drift too large 3.72150962358112 + 14.6551097639788 split increased to 2 itime 935499 + itsplit 1 + acceleration/energy drift too large 2.96165562232275 + 12.8539171781291 split increased to 2 itime 935923 + itsplit 1 + acceleration/energy drift too large 3.03855160784851 + 12.5300022063457 split increased to 2 itime 937073 + itsplit 1 + acceleration/energy drift too large 7.60834068261137 + 19.2801094092748 split increased to 2 itime 937329 + itsplit 1 + acceleration/energy drift too large 3.91825253642270 + 10.5284529658647 split increased to 2 itime 937379 + itsplit 1 + acceleration/energy drift too large 12.8377656694859 + 66.2483337549252 split increased to 2 itime 939014 + itsplit 1 + acceleration/energy drift too large 5.68191649703531 + 30.6533963098847 split increased to 2 itime 939506 + itsplit 1 Velocities reset to random values, time 187999.80 + acceleration/energy drift too large 5.24740822173693 + 25.0947241812972 split increased to 2 itime 940152 + itsplit 1 + acceleration/energy drift too large 4.48255840922835 + 18.0958424953358 split increased to 2 itime 941590 + itsplit 1 + acceleration/energy drift too large 3.82879880331392 + 15.8016757913401 split increased to 2 itime 942863 + itsplit 1 + acceleration/energy drift too large 5.43918886244314 + 27.8890555309109 split increased to 2 itime 943738 + itsplit 1 + acceleration/energy drift too large 4.19823988057940 + 14.1900815764153 split increased to 2 itime 944063 + itsplit 1 + acceleration/energy drift too large 3.10258815927535 + 10.8904351399417 split increased to 2 itime 945234 + itsplit 1 + acceleration/energy drift too large 1.95775952733817 + 11.5335341263733 split increased to 2 itime 946027 + itsplit 1 + acceleration/energy drift too large 7.69451164938157 + 32.3971720271101 split increased to 2 itime 946129 + itsplit 1 + acceleration/energy drift too large 3.78812930180239 + 13.0566190076797 split increased to 2 itime 946137 + itsplit 1 + acceleration/energy drift too large 3.34611334403611 + 11.0468787276732 split increased to 2 itime 946168 + itsplit 1 + acceleration/energy drift too large 6.02605362164031 + 12.0312683397919 split increased to 2 itime 946722 + itsplit 1 + acceleration/energy drift too large 6.01642971241327 + 12.9319001467940 split increased to 2 itime 946801 + itsplit 1 + acceleration/energy drift too large 5.04887898131533 + 10.1685634966359 split increased to 2 itime 947009 + itsplit 1 + acceleration/energy drift too large 5.16001033979912 + 14.4744643571712 split increased to 2 itime 947612 + itsplit 1 + acceleration/energy drift too large 4.07991984644002 + 23.3995076657738 split increased to 2 itime 947620 + itsplit 1 + acceleration/energy drift too large 4.11639392149935 + 12.9072302676626 split increased to 2 itime 948104 + itsplit 1 + acceleration/energy drift too large 3.04719165085300 + 13.1226507930868 split increased to 2 itime 948317 + itsplit 1 + acceleration/energy drift too large 5.09789646580244 + 10.0500170251243 split increased to 2 itime 948393 + itsplit 1 + acceleration/energy drift too large 5.45734651817151 + 15.8517923503394 split increased to 2 itime 949390 + itsplit 1 + acceleration/energy drift too large 11.4665036224663 + 62.6447240694330 split increased to 2 itime 949453 + itsplit 1 + acceleration/energy drift too large 4.08603411271666 + 11.2556477421009 split increased to 2 itime 949465 + itsplit 1 Velocities reset to random values, time 189999.80 + acceleration/energy drift too large 5.85287446296466 + 14.9991102514819 split increased to 2 itime 950305 + itsplit 1 + acceleration/energy drift too large 3.71477119655034 + 16.3182533353808 split increased to 2 itime 950339 + itsplit 1 + acceleration/energy drift too large 2.83743387635930 + 16.8383827088342 split increased to 2 itime 951329 + itsplit 1 + acceleration/energy drift too large 3.90670326374004 + 15.3220640230232 split increased to 2 itime 953690 + itsplit 1 + acceleration/energy drift too large 2.62861239174918 + 10.7410202238117 split increased to 2 itime 954006 + itsplit 1 + acceleration/energy drift too large 8.86715714960890 + 32.9070869824575 split increased to 2 itime 954055 + itsplit 1 + acceleration/energy drift too large 7.22473560415109 + 28.6103141790460 split increased to 2 itime 954440 + itsplit 1 + acceleration/energy drift too large 5.30416133201391 + 11.4141641246531 split increased to 2 itime 954673 + itsplit 1 + acceleration/energy drift too large 5.94109047559299 + 20.8563622923526 split increased to 2 itime 956224 + itsplit 1 + acceleration/energy drift too large 10.6676691962792 + 54.2823662230696 split increased to 2 itime 956372 + itsplit 1 + acceleration/energy drift too large 3.11409700438409 + 11.9370765376507 split increased to 2 itime 956373 + itsplit 1 + acceleration/energy drift too large 9.99337950790110 + 50.6344725381340 split increased to 2 itime 957377 + itsplit 1 + acceleration/energy drift too large 8.76686080597280 + 33.1394526880058 split increased to 2 itime 957624 + itsplit 1 + acceleration/energy drift too large 4.83868928694961 + 15.2407387496088 split increased to 2 itime 959250 + itsplit 1 Velocities reset to random values, time 191999.80 + acceleration/energy drift too large 6.42933846314199 + 10.8511750843030 split increased to 2 itime 960109 + itsplit 1 + acceleration/energy drift too large 3.75593246380607 + 11.3652767625915 split increased to 2 itime 961040 + itsplit 1 + acceleration/energy drift too large 4.06342056085148 + 13.0522576387192 split increased to 2 itime 961573 + itsplit 1 + acceleration/energy drift too large 1.89710333313758 + 13.1122808625410 split increased to 2 itime 963062 + itsplit 1 + acceleration/energy drift too large 4.23920866831200 + 11.4845842268528 split increased to 2 itime 963422 + itsplit 1 + acceleration/energy drift too large 5.35973488462845 + 24.8876589245069 split increased to 2 itime 964362 + itsplit 1 + acceleration/energy drift too large 14.6799926241109 + 91.7903279572226 split increased to 2 itime 964694 + itsplit 1 + acceleration/energy drift too large 5.85462317938537 + 24.4728598938659 split increased to 2 itime 966087 + itsplit 1 + acceleration/energy drift too large 6.67269614419787 + 23.6469460395627 split increased to 2 itime 966156 + itsplit 1 + acceleration/energy drift too large 4.52312566278489 + 13.0889079479931 split increased to 2 itime 966325 + itsplit 1 + acceleration/energy drift too large 5.47356410412379 + 18.2121923372165 split increased to 2 itime 969072 + itsplit 1 + acceleration/energy drift too large 6.46212752820196 + 21.4560259385226 split increased to 2 itime 969115 + itsplit 1 Velocities reset to random values, time 193999.80 + acceleration/energy drift too large 7.59783226207096 + 20.3838446732889 split increased to 2 itime 970164 + itsplit 1 + acceleration/energy drift too large 7.68605738823907 + 25.7785069050754 split increased to 2 itime 971406 + itsplit 1 + acceleration/energy drift too large 3.34888668030859 + 20.1752881212538 split increased to 2 itime 972465 + itsplit 1 + acceleration/energy drift too large 3.56399452097903 + 12.8160196910087 split increased to 2 itime 972736 + itsplit 1 + acceleration/energy drift too large 4.82836545198027 + 13.2089217090868 split increased to 2 itime 972779 + itsplit 1 + acceleration/energy drift too large 5.97141397664501 + 15.1370584478844 split increased to 2 itime 976108 + itsplit 1 + acceleration/energy drift too large 10.5923629945406 + 71.9190696934368 split increased to 2 itime 978542 + itsplit 1 + acceleration/energy drift too large 5.88501413398793 + 13.5630053549221 split increased to 2 itime 978603 + itsplit 1 + acceleration/energy drift too large 4.63888612685780 + 13.1342235544612 split increased to 2 itime 979238 + itsplit 1 Velocities reset to random values, time 195999.80 + acceleration/energy drift too large 6.60743137668364 + 16.6153955908116 split increased to 2 itime 980986 + itsplit 1 + acceleration/energy drift too large 7.92518090623341 + 30.3280729314424 split increased to 2 itime 981068 + itsplit 1 + acceleration/energy drift too large 4.94810485676927 + 11.0035827892719 split increased to 2 itime 981132 + itsplit 1 + acceleration/energy drift too large 8.33704383212318 + 26.4873381265814 split increased to 2 itime 981351 + itsplit 1 + acceleration/energy drift too large 2.45411157116396 + 14.4319185810067 split increased to 2 itime 981392 + itsplit 1 + acceleration/energy drift too large 5.06038857354386 + 18.0610226812088 split increased to 2 itime 981581 + itsplit 1 + acceleration/energy drift too large 5.31079782616808 + 19.5726040559181 split increased to 2 itime 983607 + itsplit 1 + acceleration/energy drift too large 5.12211749847086 + 31.0571937142762 split increased to 2 itime 983656 + itsplit 1 + acceleration/energy drift too large 3.46727590646042 + 10.4410338698411 split increased to 2 itime 983719 + itsplit 1 + acceleration/energy drift too large 5.15745027275192 + 14.3517863433870 split increased to 2 itime 984132 + itsplit 1 + acceleration/energy drift too large 5.60382704448450 + 33.8135120505602 split increased to 2 itime 984205 + itsplit 1 + acceleration/energy drift too large 10.7354551007698 + 41.0754013691474 split increased to 2 itime 984760 + itsplit 1 + acceleration/energy drift too large 4.13227015195393 + 13.2763627139170 split increased to 2 itime 986890 + itsplit 1 + acceleration/energy drift too large 5.24773554968488 + 20.4821532794208 split increased to 2 itime 987203 + itsplit 1 + acceleration/energy drift too large 2.72906214504816 + 13.2112571800807 split increased to 2 itime 987553 + itsplit 1 + acceleration/energy drift too large 6.78875247695467 + 10.8197900661571 split increased to 2 itime 987865 + itsplit 1 + acceleration/energy drift too large 3.08908612570232 + 17.0662214989227 split increased to 2 itime 988663 + itsplit 1 + acceleration/energy drift too large 2.12819697520283 + 10.9914915667223 split increased to 2 itime 988970 + itsplit 1 Velocities reset to random values, time 197999.80 + acceleration/energy drift too large 5.31336084563101 + 20.1247269319571 split increased to 2 itime 993048 + itsplit 1 + acceleration/energy drift too large 4.01904876552316 + 15.3342747479772 split increased to 2 itime 994096 + itsplit 1 + acceleration/energy drift too large 8.31183759775714 + 33.8268155226665 split increased to 2 itime 994111 + itsplit 1 + acceleration/energy drift too large 6.01317140278755 + 10.7920252565202 split increased to 2 itime 995266 + itsplit 1 + acceleration/energy drift too large 5.12941728574690 + 11.8982786194202 split increased to 2 itime 995668 + itsplit 1 + acceleration/energy drift too large 5.57555697467394 + 19.4554076874888 split increased to 2 itime 995915 + itsplit 1 + acceleration/energy drift too large 3.63926980681538 + 10.4007927953560 split increased to 2 itime 996505 + itsplit 1 + acceleration/energy drift too large 2.74788309447201 + 11.3400041220690 split increased to 2 itime 996905 + itsplit 1 + acceleration/energy drift too large 7.53816938717903 + 12.3424458674330 split increased to 2 itime 997275 + itsplit 1 + acceleration/energy drift too large 5.59712098102105 + 14.9258324621881 split increased to 2 itime 999687 + itsplit 1 + acceleration/energy drift too large 13.7419429546435 + 88.2455049087783 split increased to 2 itime 999918 + itsplit 1 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 + ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 writing restart at the end of run =================================== Timing =================================== - MD calculations setup: 1.17188E-02 - Energy & gradient evaluation: 4.61539E+02 + MD calculations setup: 7.81250E-03 + Energy & gradient evaluation: 3.73910E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 4.94711E+02 + MD steps: 4.14270E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 495.281250000000 sec + Total wall clock time 414.292968750000 sec