-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_REMD.inp Output file : 1L2Y_REMD.out_GB000 Sidechain potential file : /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/pk376/unres-git/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm Bending parameter file : /users/pk376/unres-git/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/pk376/unres-git/unres/PARAM/scgauss.parm Threading database : /users/pk376/unres-git/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ Version 2.5 build 302 compiled Mon Jul 23 17:42:12 2012 compiled by jal47@matrix.chem.cornell.edu OS name: Linux OS release: 2.6.34.9-69.fc13.x86_64 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 flags: INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -g -ip -w -CB FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... ++++ End of compile info ++++ Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed(4)= 0 0 -46 -45086 ran_num 6.422640197456531E-013 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 2 Library routine used to diagonalize matrices. =========================== Parameters of the MD run =========================== The units are: positions: angstrom, time: 48.9 fs velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 energy: kcal/mol, temperature: K Number of time steps: 1000000 Initial time step of numerical integration: 0.20000 natural units 9.78000 fs A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. Short-range force cutoff 2.00 lambda 0.30 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 Maximum velocity threshold to reduce velocities: 20.00000 Frequency of property output: 10000 Frequency of coordinate output: 10000 Berendsen bath calculation Temperature: 300.00000 Coupling constant (tau): 1.00000 Momenta will be reset at zero every 1000 steps Velocities will be reset at random every 10000 steps ============================== End of MD run setup ============================= REMD setup NREP= 16 NSTEX= 100000 SYNC= T NSYN= 100000 TRAJCACHE= 1 tlist 250.000000000000 260.000000000000 270.000000000000 280.000000000000 290.000000000000 300.000000000000 310.000000000000 320.000000000000 330.000000000000 340.000000000000 350.000000000000 360.000000000000 370.000000000000 380.000000000000 390.000000000000 400.000000000000 mlist 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Total number of replicas 16 ============================== End of REMD run setup ============================= Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 PDB data will be read from file ../../../1L2Y.pdb Nres: 21 Backbone and SC coordinates as read from the PDB 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 nsup= 20 nstart_sup= 2 ITEL 1 21 0 2 14 1 3 5 1 4 8 1 5 4 1 6 13 1 7 7 1 8 5 1 9 19 1 10 16 1 11 10 1 12 10 2 13 20 1 14 12 1 15 12 1 16 10 1 17 18 2 18 20 2 19 20 2 20 20 1 21 12 0 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 ASN 2 -180.0 180.0 LEU 3 -180.0 180.0 TYR 4 -180.0 180.0 ILE 5 -180.0 180.0 GLN 6 -180.0 180.0 TRP 7 -180.0 180.0 LEU 8 -180.0 180.0 LYS 9 -180.0 180.0 ASP 10 -180.0 180.0 GLY 11 -180.0 180.0 GLY 12 -180.0 180.0 PRO 13 -180.0 180.0 SER 14 -180.0 180.0 SER 15 -180.0 180.0 GLY 16 -180.0 180.0 ARG 17 -180.0 180.0 PRO 18 -180.0 180.0 PRO 19 -180.0 180.0 PRO 20 -180.0 180.0 SER 21 -180.0 180.0 D 22 -180.0 180.0 nsup= 20 nsup= 20 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 21 IZ_SC= 0 Contact order: 0.308441558441558 Shifting contacts: 2 2 1 ILE 5 ASN 2 2 TRP 7 TYR 4 3 LEU 8 TYR 4 4 LEU 8 ILE 5 5 LYS 9 GLN 6 6 GLY 12 TRP 7 7 GLY 12 LEU 8 8 SER 14 GLY 11 9 SER 15 ASP 10 10 SER 15 GLY 11 11 PRO 19 TRP 7 12 PRO 20 LEU 3 13 PRO 20 TYR 4 14 PRO 20 TRP 7 Extended chain initial geometry. Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 D 22 3.800 90.000 180.000 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Replica exchange molecular dynamics (REMD) calculation. ******************************************************************************** Calling chainbuild Calling REMD MREMD 16 time before 2.343750000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 i2set 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 i,j,il,il1,i_index(i,j,il,il1) ifirst 1 nupa 1: 2 ndowna 1: nupa 2: 3 ndowna 2: 1 nupa 3: 4 ndowna 3: 2 nupa 4: 5 ndowna 4: 3 nupa 5: 6 ndowna 5: 4 nupa 6: 7 ndowna 6: 5 nupa 7: 8 ndowna 7: 6 nupa 8: 9 ndowna 8: 7 nupa 9: 10 ndowna 9: 8 nupa 10: 11 ndowna 10: 9 nupa 11: 12 ndowna 11: 10 nupa 12: 13 ndowna 12: 11 nupa 13: 14 ndowna 13: 12 nupa 14: 15 ndowna 14: 13 nupa 15: 16 ndowna 15: 14 nupa 16: ndowna 16: 15 REMD Temperature: 250.00000 ====================MD calculation start==================== Initial velocities randomly generated Initial velocities 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018 alpha-carbon coordinates centroid coordinates X Y Z X Y Z D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 D 22 3.800 90.000 180.000 0.000 180.000 180.000 Potential energy and its components Virtual-chain energies: EVDW= -1.680592E+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) ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional) ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional) 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) EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local) ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order) ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= 2.499553E+01 (total) Initial: Kinetic energy 2.63515E+01 potential energy 2.49955E+01 total energy 5.13470E+01 maximum acceleration 7.10627E-01 Setup time 6.250000000000000E-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 MIN ii_write= 1 REMD gather times= 40.7031250000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 1.00000 1 ACC 2 260.00000 0.00000 1 ACC 3 270.00000 1.00000 1 ACC 4 280.00000 1.00000 1 ACC 5 290.00000 1.00000 1 ACC 6 300.00000 1.00000 1 ACC 7 310.00000 0.00000 1 ACC 8 320.00000 1.00000 1 ACC 9 330.00000 1.00000 1 ACC 10 340.00000 0.00000 1 ACC 11 350.00000 1.00000 1 ACC 12 360.00000 1.00000 1 ACC 13 370.00000 1.00000 1 ACC 14 380.00000 1.00000 1 ACC 15 390.00000 1.00000 1 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.35448070508831 13.8446433589411 split increased to 2 itime 100323 itsplit 1 acceleration/energy drift too large 9.10122520864291 38.0141323325797 split increased to 2 itime 103166 itsplit 1 acceleration/energy drift too large 7.33321494991676 17.4365905621355 split increased to 2 itime 103334 itsplit 1 acceleration/energy drift too large 4.03416178930275 14.7407403165802 split increased to 2 itime 104813 itsplit 1 acceleration/energy drift too large 5.07776178961767 24.5089488434180 split increased to 2 itime 107051 itsplit 1 acceleration/energy drift too large 5.83433628505584 11.0882735379548 split increased to 2 itime 107519 itsplit 1 acceleration/energy drift too large 2.58209681131064 16.9909667876258 split increased to 2 itime 107763 itsplit 1 acceleration/energy drift too large 4.83068352453098 17.4988377320686 split increased to 2 itime 107878 itsplit 1 acceleration/energy drift too large 4.32781910400729 19.6525957626685 split increased to 2 itime 108393 itsplit 1 acceleration/energy drift too large 4.92725474578742 27.3936140459521 split increased to 2 itime 108690 itsplit 1 acceleration/energy drift too large 6.04694829592555 14.0820008455919 split increased to 2 itime 108824 itsplit 1 Velocities reset to random values, time 21999.80 acceleration/energy drift too large 2.31334984161789 11.0510007802944 split increased to 2 itime 113675 itsplit 1 acceleration/energy drift too large 9.08574561915987 36.2334279426986 split increased to 2 itime 113795 itsplit 1 acceleration/energy drift too large 2.85772593867820 20.5985997257337 split increased to 2 itime 115172 itsplit 1 acceleration/energy drift too large 5.63586016608634 13.3027742623851 split increased to 2 itime 115983 itsplit 1 acceleration/energy drift too large 6.20811917219129 16.7692644070182 split increased to 2 itime 117311 itsplit 1 acceleration/energy drift too large 7.62107699311359 30.3679961139096 split increased to 2 itime 117654 itsplit 1 Velocities reset to random values, time 23999.80 acceleration/energy drift too large 3.13359422976402 16.7704903423790 split increased to 2 itime 122162 itsplit 1 acceleration/energy drift too large 5.39673707607405 12.4650082655816 split increased to 2 itime 125438 itsplit 1 acceleration/energy drift too large 5.68067325824305 19.5477835104925 split increased to 2 itime 125841 itsplit 1 acceleration/energy drift too large 5.28867228957150 12.8872218727007 split increased to 2 itime 126987 itsplit 1 acceleration/energy drift too large 5.23392675566275 15.8307586052208 split increased to 2 itime 127635 itsplit 1 acceleration/energy drift too large 4.22226038060222 11.4869896794526 split increased to 2 itime 128683 itsplit 1 Velocities reset to random values, time 25999.80 acceleration/energy drift too large 10.2897108060629 47.2655773405908 split increased to 2 itime 131897 itsplit 1 acceleration/energy drift too large 4.63961305374192 19.7877922019811 split increased to 2 itime 132475 itsplit 1 acceleration/energy drift too large 3.79191474848373 11.2296364330073 split increased to 2 itime 133469 itsplit 1 acceleration/energy drift too large 5.55808496076198 13.0888388315887 split increased to 2 itime 134208 itsplit 1 acceleration/energy drift too large 3.40324385673822 10.9946173158140 split increased to 2 itime 135224 itsplit 1 acceleration/energy drift too large 2.40033467565452 14.5839349222692 split increased to 2 itime 135587 itsplit 1 acceleration/energy drift too large 2.20051529212891 12.1343147458011 split increased to 2 itime 137113 itsplit 1 Velocities reset to random values, time 27999.80 acceleration/energy drift too large 1.51243590564560 10.4125643397107 split increased to 2 itime 141421 itsplit 1 acceleration/energy drift too large 2.24851777080701 12.8862673504551 split increased to 2 itime 142525 itsplit 1 acceleration/energy drift too large 1.86181300710243 11.9943618375029 split increased to 2 itime 143745 itsplit 1 acceleration/energy drift too large 3.34931468736467 13.1747705305961 split increased to 2 itime 144553 itsplit 1 acceleration/energy drift too large 5.45961170533437 16.3411696913215 split increased to 2 itime 145648 itsplit 1 acceleration/energy drift too large 5.03682432677429 13.1728740518157 split increased to 2 itime 147537 itsplit 1 acceleration/energy drift too large 2.94172430796647 10.6658719607246 split increased to 2 itime 148657 itsplit 1 Velocities reset to random values, time 29999.80 acceleration/energy drift too large 3.36012645724516 18.2415358505736 split increased to 2 itime 150136 itsplit 1 acceleration/energy drift too large 4.50367798267562 10.9513549551997 split increased to 2 itime 152854 itsplit 1 acceleration/energy drift too large 6.64432852014870 23.2809343576262 split increased to 2 itime 154938 itsplit 1 acceleration/energy drift too large 9.68701714425696 27.7131509314324 split increased to 2 itime 157526 itsplit 1 acceleration/energy drift too large 5.02180381636210 15.2005372941025 split increased to 2 itime 158091 itsplit 1 acceleration/energy drift too large 9.98212667355771 40.9197199265875 split increased to 2 itime 158606 itsplit 1 acceleration/energy drift too large 5.92400546526831 10.8486740550381 split increased to 2 itime 158607 itsplit 1 Velocities reset to random values, time 31999.80 acceleration/energy drift too large 6.63677126385129 13.4519710405256 split increased to 2 itime 161183 itsplit 1 acceleration/energy drift too large 9.02309977671454 43.4743141599911 split increased to 2 itime 162685 itsplit 1 acceleration/energy drift too large 10.7477627647307 56.5206090523827 split increased to 2 itime 164614 itsplit 1 acceleration/energy drift too large 4.37339566286833 11.9320848031680 split increased to 2 itime 164825 itsplit 1 acceleration/energy drift too large 6.31903118179166 27.2735446963399 split increased to 2 itime 166474 itsplit 1 acceleration/energy drift too large 9.56855466219324 41.3133616825764 split increased to 2 itime 166745 itsplit 1 acceleration/energy drift too large 3.29687662847975 10.3954562349500 split increased to 2 itime 167046 itsplit 1 acceleration/energy drift too large 9.29598597418801 41.1802372258857 split increased to 2 itime 167521 itsplit 1 acceleration/energy drift too large 2.42206525721097 13.4448009896313 split increased to 2 itime 168510 itsplit 1 acceleration/energy drift too large 2.55136709205292 15.5962530869405 split increased to 2 itime 169889 itsplit 1 Velocities reset to random values, time 33999.80 acceleration/energy drift too large 8.83122990483117 22.6521215967247 split increased to 2 itime 170303 itsplit 1 acceleration/energy drift too large 9.21009913786138 37.6561438646460 split increased to 2 itime 170521 itsplit 1 acceleration/energy drift too large 3.48739909254491 10.1034471242695 split increased to 2 itime 171396 itsplit 1 acceleration/energy drift too large 6.98696370027955 23.8374696957620 split increased to 2 itime 171515 itsplit 1 acceleration/energy drift too large 3.35531610328897 10.9981633001393 split increased to 2 itime 171580 itsplit 1 acceleration/energy drift too large 8.07241169933481 39.9957178029709 split increased to 2 itime 172646 itsplit 1 acceleration/energy drift too large 3.74425066749434 10.7421718827410 split increased to 2 itime 173898 itsplit 1 acceleration/energy drift too large 4.09077031120363 20.4138189459720 split increased to 2 itime 174085 itsplit 1 acceleration/energy drift too large 6.26747919763318 19.3655660658169 split increased to 2 itime 174385 itsplit 1 acceleration/energy drift too large 5.12079076084499 19.8211658321753 split increased to 2 itime 174408 itsplit 1 acceleration/energy drift too large 11.6070059234368 56.7944264555530 split increased to 2 itime 174542 itsplit 1 acceleration/energy drift too large 5.64271108431878 16.1575599927218 split increased to 2 itime 177089 itsplit 1 acceleration/energy drift too large 5.92551738900429 26.4343943067627 split increased to 2 itime 177561 itsplit 1 acceleration/energy drift too large 4.99199180829665 13.7084327060582 split increased to 2 itime 177843 itsplit 1 acceleration/energy drift too large 4.32576336099416 12.1621048922766 split increased to 2 itime 178120 itsplit 1 acceleration/energy drift too large 4.94170430783359 11.9934943440670 split increased to 2 itime 178559 itsplit 1 acceleration/energy drift too large 4.63063674500056 15.2037357814957 split increased to 2 itime 179629 itsplit 1 Velocities reset to random values, time 35999.80 acceleration/energy drift too large 2.40543951143176 13.6095987658594 split increased to 2 itime 183487 itsplit 1 acceleration/energy drift too large 7.59166874978070 16.9312036859759 split increased to 2 itime 185431 itsplit 1 acceleration/energy drift too large 4.73780332337024 11.9427673447535 split increased to 2 itime 189811 itsplit 1 Velocities reset to random values, time 37999.80 acceleration/energy drift too large 4.51385244779712 13.3188888785989 split increased to 2 itime 190291 itsplit 1 acceleration/energy drift too large 5.43517833888924 13.1128761945997 split increased to 2 itime 190475 itsplit 1 acceleration/energy drift too large 6.61543911793257 18.7309363335260 split increased to 2 itime 191542 itsplit 1 acceleration/energy drift too large 10.2079615199183 55.0917389987583 split increased to 2 itime 191713 itsplit 1 acceleration/energy drift too large 9.54919131748580 53.1830142226373 split increased to 2 itime 193417 itsplit 1 acceleration/energy drift too large 5.22498373776129 13.9161593831138 split increased to 2 itime 193823 itsplit 1 acceleration/energy drift too large 4.90175789355778 17.9210202820440 split increased to 2 itime 195121 itsplit 1 acceleration/energy drift too large 5.02477140817033 15.0376588234653 split increased to 2 itime 195906 itsplit 1 acceleration/energy drift too large 7.29923138334724 23.1812204832951 split increased to 2 itime 195965 itsplit 1 acceleration/energy drift too large 5.71234101740440 28.1120096098226 split increased to 2 itime 196182 itsplit 1 Velocities reset to random values, time 39999.80 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 81.4960937500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.50000 2 ACC 2 260.00000 0.00000 2 ACC 3 270.00000 1.00000 2 ACC 4 280.00000 0.50000 2 ACC 5 290.00000 1.00000 2 ACC 6 300.00000 1.00000 2 ACC 7 310.00000 0.00000 2 ACC 8 320.00000 1.00000 2 ACC 9 330.00000 1.00000 2 ACC 10 340.00000 0.50000 2 ACC 11 350.00000 0.50000 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= 3.906250000000000E-003 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 3.64029108679463 11.5808204189943 split increased to 2 itime 200127 itsplit 1 acceleration/energy drift too large 7.84893539743313 20.2866410836206 split increased to 2 itime 200971 itsplit 1 acceleration/energy drift too large 8.61828598982526 31.2234501134643 split increased to 2 itime 200991 itsplit 1 acceleration/energy drift too large 3.90898684769792 12.8182943612382 split increased to 2 itime 201106 itsplit 1 acceleration/energy drift too large 4.99620821795401 31.4141118797693 split increased to 2 itime 202501 itsplit 1 acceleration/energy drift too large 4.11614735585937 12.1594147833547 split increased to 2 itime 203548 itsplit 1 acceleration/energy drift too large 8.21142321791518 27.3137190575929 split increased to 2 itime 203955 itsplit 1 acceleration/energy drift too large 4.08842412054590 11.4467897768593 split increased to 2 itime 204624 itsplit 1 acceleration/energy drift too large 2.91511126819742 10.4004748089627 split increased to 2 itime 204625 itsplit 1 acceleration/energy drift too large 7.97609970177051 17.0341262811947 split increased to 2 itime 206420 itsplit 1 acceleration/energy drift too large 3.93332263000041 10.8824839165261 split increased to 2 itime 206962 itsplit 1 acceleration/energy drift too large 2.11294819353670 14.7854318315743 split increased to 2 itime 207256 itsplit 1 acceleration/energy drift too large 4.44706169021173 14.5530567176186 split increased to 2 itime 208568 itsplit 1 acceleration/energy drift too large 5.01020364970164 12.6036747656131 split increased to 2 itime 208643 itsplit 1 Velocities reset to random values, time 41999.80 acceleration/energy drift too large 5.78150176725295 33.3137796486345 split increased to 2 itime 212347 itsplit 1 acceleration/energy drift too large 2.48833566613545 10.2949905328240 split increased to 2 itime 214105 itsplit 1 acceleration/energy drift too large 3.64618927235946 18.7503821421103 split increased to 2 itime 214302 itsplit 1 acceleration/energy drift too large 3.07400599095336 11.3383323166579 split increased to 2 itime 215814 itsplit 1 acceleration/energy drift too large 4.42973008487847 20.3411262897984 split increased to 2 itime 216252 itsplit 1 acceleration/energy drift too large 5.62920671173806 32.2983009905205 split increased to 2 itime 218037 itsplit 1 acceleration/energy drift too large 5.45527892756425 21.9773808882954 split increased to 2 itime 219345 itsplit 1 acceleration/energy drift too large 4.15721010187859 20.5697747905902 split increased to 2 itime 219966 itsplit 1 acceleration/energy drift too large 5.33603019769579 30.3679010229435 split increased to 2 itime 219983 itsplit 1 Velocities reset to random values, time 43999.80 acceleration/energy drift too large 7.86255698363788 24.2910471349705 split increased to 2 itime 221224 itsplit 1 acceleration/energy drift too large 4.63244311550015 18.0541134191384 split increased to 2 itime 221403 itsplit 1 acceleration/energy drift too large 13.1527124335790 77.1748219974411 split increased to 2 itime 222333 itsplit 1 acceleration/energy drift too large 2.56016933409559 17.6552737911425 split increased to 2 itime 222334 itsplit 1 acceleration/energy drift too large 7.40887283834941 30.7362315013208 split increased to 2 itime 222409 itsplit 1 acceleration/energy drift too large 3.83870075950039 13.5024094254713 split increased to 2 itime 222526 itsplit 1 acceleration/energy drift too large 2.97288409075136 12.0415711331916 split increased to 2 itime 223341 itsplit 1 acceleration/energy drift too large 4.83229449875740 21.6789948138393 split increased to 2 itime 223849 itsplit 1 acceleration/energy drift too large 6.29460704954891 45.4627654416730 split increased to 2 itime 224172 itsplit 1 acceleration/energy drift too large 4.41765622249369 11.2907156327815 split increased to 2 itime 225102 itsplit 1 acceleration/energy drift too large 4.17195687990816 16.4423114033335 split increased to 2 itime 225108 itsplit 1 acceleration/energy drift too large 4.97740142086614 10.4943627686938 split increased to 2 itime 228677 itsplit 1 Velocities reset to random values, time 45999.80 acceleration/energy drift too large 4.27127350688728 16.0133778665926 split increased to 2 itime 230839 itsplit 1 acceleration/energy drift too large 3.84238305207740 15.3160425709751 split increased to 2 itime 233269 itsplit 1 acceleration/energy drift too large 5.96490424978640 35.8849072535118 split increased to 2 itime 233417 itsplit 1 acceleration/energy drift too large 0.969965490275774 15.0758079154002 split increased to 2 itime 233418 itsplit 1 acceleration/energy drift too large 7.37427950936088 53.9441579641732 split increased to 2 itime 233886 itsplit 1 acceleration/energy drift too large 9.41795446120100 46.6923483267551 split increased to 2 itime 234145 itsplit 1 acceleration/energy drift too large 5.72509711572049 31.9842401234587 split increased to 2 itime 234299 itsplit 1 acceleration/energy drift too large 5.04462270994681 11.9549114696995 split increased to 2 itime 236561 itsplit 1 acceleration/energy drift too large 4.77591180817061 15.8503289913584 split increased to 2 itime 236970 itsplit 1 acceleration/energy drift too large 9.56031823597878 38.5355027802804 split increased to 2 itime 237148 itsplit 1 acceleration/energy drift too large 2.55298889382046 10.1810238981961 split increased to 4 itime 237148 itsplit 1 acceleration/energy drift too large 5.07272249032121 16.1665416130016 split increased to 2 itime 237638 itsplit 1 acceleration/energy drift too large 5.27519412971984 24.3386506952302 split increased to 2 itime 237641 itsplit 1 acceleration/energy drift too large 3.76916747155580 19.3249777140934 split increased to 2 itime 238007 itsplit 1 acceleration/energy drift too large 9.50976115289862 35.9477138344235 split increased to 2 itime 238272 itsplit 1 acceleration/energy drift too large 8.52032923205173 36.0891822567616 split increased to 2 itime 238339 itsplit 1 acceleration/energy drift too large 4.37531723947444 28.2163048638802 split increased to 2 itime 238549 itsplit 1 acceleration/energy drift too large 5.83050845840029 62.0343502726120 split increased to 2 itime 238652 itsplit 1 acceleration/energy drift too large 2.94147085871858 18.3006940499288 split increased to 2 itime 238653 itsplit 1 acceleration/energy drift too large 5.10273834765773 13.3326960926028 split increased to 2 itime 238936 itsplit 1 acceleration/energy drift too large 4.23402871458675 18.9050545180794 split increased to 2 itime 239782 itsplit 1 Velocities reset to random values, time 47999.80 acceleration/energy drift too large 3.23999938998729 12.9551205421106 split increased to 2 itime 240340 itsplit 1 acceleration/energy drift too large 11.2944817033609 62.9989006860680 split increased to 2 itime 240342 itsplit 1 acceleration/energy drift too large 3.60501336178358 11.5827695216757 split increased to 2 itime 240549 itsplit 1 acceleration/energy drift too large 8.24479107287119 24.3249867142891 split increased to 2 itime 240788 itsplit 1 acceleration/energy drift too large 5.78210270383508 16.4390937845794 split increased to 2 itime 241766 itsplit 1 acceleration/energy drift too large 5.38095702852528 30.8541250240317 split increased to 2 itime 242631 itsplit 1 acceleration/energy drift too large 3.17985646556209 10.6175984679630 split increased to 2 itime 242632 itsplit 1 acceleration/energy drift too large 5.61402658474446 29.2120104128018 split increased to 2 itime 242875 itsplit 1 acceleration/energy drift too large 4.43724922702687 22.4636384195783 split increased to 2 itime 246160 itsplit 1 acceleration/energy drift too large 8.81223496649992 108.925008665967 split increased to 2 itime 246191 itsplit 1 acceleration/energy drift too large 7.98152961526920 30.4264224879624 split increased to 2 itime 247522 itsplit 1 Velocities reset to random values, time 49999.80 acceleration/energy drift too large 5.05546510683783 15.9312413868997 split increased to 2 itime 250021 itsplit 1 acceleration/energy drift too large 4.52138789692115 19.8559420953666 split increased to 2 itime 250499 itsplit 1 acceleration/energy drift too large 9.60363704417643 41.0002241451348 split increased to 2 itime 250515 itsplit 1 acceleration/energy drift too large 6.81843958352194 61.9698421949207 split increased to 2 itime 251527 itsplit 1 acceleration/energy drift too large 5.01191955199218 18.1865685157832 split increased to 2 itime 251799 itsplit 1 acceleration/energy drift too large 7.14483123137104 20.7932850361492 split increased to 2 itime 252226 itsplit 1 acceleration/energy drift too large 5.31798110030693 31.6961813232419 split increased to 2 itime 252461 itsplit 1 acceleration/energy drift too large 4.15365906319537 12.2946056996686 split increased to 2 itime 252486 itsplit 1 acceleration/energy drift too large 3.61167752280191 10.1913311809426 split increased to 2 itime 252748 itsplit 1 acceleration/energy drift too large 4.40362732277444 11.6782656860820 split increased to 2 itime 253114 itsplit 1 acceleration/energy drift too large 6.18158963135055 46.7178019167412 split increased to 2 itime 253512 itsplit 1 acceleration/energy drift too large 5.03393247180098 11.3332578439481 split increased to 2 itime 253844 itsplit 1 acceleration/energy drift too large 5.30979425206005 29.1936964522308 split increased to 2 itime 254633 itsplit 1 acceleration/energy drift too large 3.19686669697974 12.9021212289249 split increased to 2 itime 254634 itsplit 1 acceleration/energy drift too large 4.79260254924054 28.5667905576579 split increased to 2 itime 255478 itsplit 1 acceleration/energy drift too large 4.65602354960583 17.7759492210056 split increased to 2 itime 255953 itsplit 1 acceleration/energy drift too large 11.3169090224622 161.243959808749 split increased to 2 itime 257193 itsplit 1 acceleration/energy drift too large 8.06907814347340 32.2475694627116 split increased to 2 itime 257260 itsplit 1 acceleration/energy drift too large 2.60388286259137 12.1280694685579 split increased to 2 itime 259399 itsplit 1 acceleration/energy drift too large 6.45796619230735 47.5864464837099 split increased to 2 itime 259484 itsplit 1 acceleration/energy drift too large 7.94273027558313 66.5456672752248 split increased to 2 itime 259959 itsplit 1 Velocities reset to random values, time 51999.80 acceleration/energy drift too large 3.88797891070357 26.3442062749857 split increased to 2 itime 260276 itsplit 1 acceleration/energy drift too large 6.99349480011820 47.7837841253383 split increased to 2 itime 260301 itsplit 1 acceleration/energy drift too large 1.57731869998459 11.8990813440203 split increased to 4 itime 260301 itsplit 1 acceleration/energy drift too large 4.61447338962169 22.9151619947389 split increased to 2 itime 260776 itsplit 1 acceleration/energy drift too large 7.17899670696612 26.4749022442379 split increased to 2 itime 260862 itsplit 1 acceleration/energy drift too large 5.46685601351314 17.8321954757611 split increased to 2 itime 261818 itsplit 1 acceleration/energy drift too large 8.37501437872455 89.1916118826271 split increased to 2 itime 262814 itsplit 1 acceleration/energy drift too large 5.22467116630451 17.0237090007236 split increased to 2 itime 263665 itsplit 1 acceleration/energy drift too large 5.71210911345283 21.1408707305939 split increased to 2 itime 263901 itsplit 1 acceleration/energy drift too large 6.10003549896224 23.5490643132228 split increased to 2 itime 263994 itsplit 1 acceleration/energy drift too large 8.20268850051587 23.1777812019148 split increased to 2 itime 264177 itsplit 1 acceleration/energy drift too large 3.88188908844422 13.9856854971536 split increased to 2 itime 264691 itsplit 1 acceleration/energy drift too large 3.59644744767693 23.4348027889077 split increased to 2 itime 265041 itsplit 1 acceleration/energy drift too large 5.85747097230420 18.3512257605687 split increased to 2 itime 266239 itsplit 1 acceleration/energy drift too large 2.55022222561286 12.8061798642678 split increased to 2 itime 268645 itsplit 1 acceleration/energy drift too large 4.49085679966644 16.3684860363880 split increased to 2 itime 269570 itsplit 1 Velocities reset to random values, time 53999.80 acceleration/energy drift too large 5.25274366751194 18.4603368822076 split increased to 2 itime 270538 itsplit 1 acceleration/energy drift too large 6.23882492153760 17.5633522160038 split increased to 2 itime 272608 itsplit 1 acceleration/energy drift too large 3.85640416013364 11.2906373571186 split increased to 2 itime 274105 itsplit 1 acceleration/energy drift too large 2.27744594892197 12.2783170997514 split increased to 2 itime 274415 itsplit 1 acceleration/energy drift too large 5.47426144025225 36.0315271901256 split increased to 2 itime 276125 itsplit 1 acceleration/energy drift too large 3.50232950588160 19.7353095226570 split increased to 2 itime 276304 itsplit 1 acceleration/energy drift too large 8.17273252379029 22.0871395331734 split increased to 2 itime 276917 itsplit 1 acceleration/energy drift too large 2.69832241928415 11.4024695909039 split increased to 2 itime 276920 itsplit 1 acceleration/energy drift too large 5.19830199417168 19.2870506887228 split increased to 2 itime 278296 itsplit 1 acceleration/energy drift too large 4.06193721784993 17.8967177753917 split increased to 2 itime 278400 itsplit 1 acceleration/energy drift too large 4.76262838690433 16.8576361345615 split increased to 2 itime 279030 itsplit 1 acceleration/energy drift too large 6.32215556102713 18.6070140960166 split increased to 2 itime 279400 itsplit 1 Velocities reset to random values, time 55999.80 acceleration/energy drift too large 9.53183291554470 38.8386245693009 split increased to 2 itime 280549 itsplit 1 acceleration/energy drift too large 6.25186221347915 24.9729745449266 split increased to 2 itime 284519 itsplit 1 acceleration/energy drift too large 3.65361022732287 16.6195900592584 split increased to 2 itime 285728 itsplit 1 acceleration/energy drift too large 5.33403394746487 26.1281201328799 split increased to 2 itime 285760 itsplit 1 acceleration/energy drift too large 2.62165596395872 13.1436333511659 split increased to 2 itime 285761 itsplit 1 acceleration/energy drift too large 5.15436874113173 11.9231750150784 split increased to 2 itime 285768 itsplit 1 acceleration/energy drift too large 7.16533442633403 20.0645867637737 split increased to 2 itime 287397 itsplit 1 acceleration/energy drift too large 1.91625130967802 11.5153196792092 split increased to 2 itime 287722 itsplit 1 acceleration/energy drift too large 8.82931554738403 34.5773118577314 split increased to 2 itime 287851 itsplit 1 acceleration/energy drift too large 3.50626692461012 11.9416730995477 split increased to 2 itime 287870 itsplit 1 acceleration/energy drift too large 5.24492781059974 21.5243431484944 split increased to 2 itime 289264 itsplit 1 Velocities reset to random values, time 57999.80 acceleration/energy drift too large 4.05468605190852 10.8682178066819 split increased to 2 itime 290191 itsplit 1 acceleration/energy drift too large 9.29502144483686 39.1096035695160 split increased to 2 itime 290298 itsplit 1 acceleration/energy drift too large 2.31173117760042 12.0622389720738 split increased to 2 itime 290299 itsplit 1 acceleration/energy drift too large 3.54261923057887 13.1195576565950 split increased to 2 itime 290506 itsplit 1 acceleration/energy drift too large 5.79536333255481 23.5741534507117 split increased to 2 itime 292647 itsplit 1 acceleration/energy drift too large 5.99924730273468 20.0698313414361 split increased to 2 itime 292718 itsplit 1 acceleration/energy drift too large 6.35924310780247 16.2280087407269 split increased to 2 itime 292911 itsplit 1 acceleration/energy drift too large 5.82423666300645 17.4629347582618 split increased to 2 itime 293751 itsplit 1 acceleration/energy drift too large 7.24553177111816 32.5662412451276 split increased to 2 itime 294774 itsplit 1 acceleration/energy drift too large 6.36445641210212 13.9138433683522 split increased to 2 itime 295849 itsplit 1 acceleration/energy drift too large 4.56658437011661 14.1075785477974 split increased to 2 itime 296826 itsplit 1 acceleration/energy drift too large 4.54062199257411 10.0371432287181 split increased to 2 itime 297975 itsplit 1 acceleration/energy drift too large 2.58573152638697 10.5501840834612 split increased to 2 itime 298375 itsplit 1 acceleration/energy drift too large 11.5891608933544 64.8807244383626 split increased to 2 itime 298484 itsplit 1 acceleration/energy drift too large 6.52639196492389 15.5757699308264 split increased to 2 itime 298951 itsplit 1 acceleration/energy drift too large 7.79986462023410 23.8326950552251 split increased to 2 itime 299991 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 MIN ii_write= 1 REMD gather times= 122.675781250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.66667 3 ACC 2 260.00000 0.00000 3 ACC 3 270.00000 1.00000 3 ACC 4 280.00000 0.33333 3 ACC 5 290.00000 1.00000 3 ACC 6 300.00000 1.00000 3 ACC 7 310.00000 0.33333 3 ACC 8 320.00000 0.66667 3 ACC 9 330.00000 0.66667 3 ACC 10 340.00000 0.66667 3 ACC 11 350.00000 0.33333 3 ACC 12 360.00000 1.00000 3 ACC 13 370.00000 1.00000 3 ACC 14 380.00000 1.00000 3 ACC 15 390.00000 1.00000 3 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 6.07766675587740 10.8241477766531 split increased to 2 itime 300133 itsplit 1 acceleration/energy drift too large 4.75846444841410 14.5604650991464 split increased to 2 itime 303934 itsplit 1 acceleration/energy drift too large 5.22647671248841 10.6215557321656 split increased to 2 itime 304175 itsplit 1 acceleration/energy drift too large 4.12123751922885 10.4884747829284 split increased to 2 itime 304241 itsplit 1 acceleration/energy drift too large 3.44221399788850 12.5272103618110 split increased to 2 itime 305570 itsplit 1 acceleration/energy drift too large 4.76812859718214 11.9262480965619 split increased to 2 itime 306955 itsplit 1 acceleration/energy drift too large 4.05763667676570 11.6018843772727 split increased to 2 itime 307011 itsplit 1 acceleration/energy drift too large 8.57919462477725 33.3581529060793 split increased to 2 itime 307097 itsplit 1 Velocities reset to random values, time 61999.80 acceleration/energy drift too large 6.92603373546451 23.0425935316238 split increased to 2 itime 311284 itsplit 1 acceleration/energy drift too large 5.69419384421165 10.6518772866196 split increased to 2 itime 311518 itsplit 1 acceleration/energy drift too large 4.36921418148261 10.5453353318495 split increased to 2 itime 311609 itsplit 1 acceleration/energy drift too large 7.66272761309504 27.8487547661130 split increased to 2 itime 312257 itsplit 1 acceleration/energy drift too large 2.63617479536375 16.8144269054514 split increased to 2 itime 315902 itsplit 1 acceleration/energy drift too large 5.79319186200584 10.1007897717378 split increased to 2 itime 316703 itsplit 1 acceleration/energy drift too large 5.27985600934854 18.1388084599452 split increased to 2 itime 319001 itsplit 1 acceleration/energy drift too large 3.16937329679056 24.1620605719490 split increased to 2 itime 319172 itsplit 1 Velocities reset to random values, time 63999.80 acceleration/energy drift too large 3.79058375708654 10.4544440528750 split increased to 2 itime 321177 itsplit 1 acceleration/energy drift too large 3.59098679493595 12.6293077222021 split increased to 2 itime 325605 itsplit 1 acceleration/energy drift too large 4.83128899002368 13.5463157451227 split increased to 2 itime 325964 itsplit 1 acceleration/energy drift too large 2.73760723337011 14.6765139285750 split increased to 2 itime 326989 itsplit 1 acceleration/energy drift too large 3.44172973932176 13.9426206532177 split increased to 2 itime 328675 itsplit 1 acceleration/energy drift too large 6.06097052407765 14.8954531282660 split increased to 2 itime 329720 itsplit 1 Velocities reset to random values, time 65999.80 acceleration/energy drift too large 5.11344591654875 10.8060672290211 split increased to 2 itime 332612 itsplit 1 acceleration/energy drift too large 3.42383979993469 22.5718390049174 split increased to 2 itime 332634 itsplit 1 acceleration/energy drift too large 2.67433160861011 13.6487718252882 split increased to 2 itime 333274 itsplit 1 acceleration/energy drift too large 5.23068412448105 21.0344405516192 split increased to 2 itime 335082 itsplit 1 acceleration/energy drift too large 7.75048509436381 27.2706652588561 split increased to 2 itime 338775 itsplit 1 Velocities reset to random values, time 67999.80 acceleration/energy drift too large 4.19274336283247 11.2992188723966 split increased to 2 itime 342384 itsplit 1 Velocities reset to random values, time 69999.80 acceleration/energy drift too large 2.62179598425635 16.2468969877411 split increased to 2 itime 351204 itsplit 1 acceleration/energy drift too large 4.40465975334449 13.1137697025318 split increased to 2 itime 351240 itsplit 1 acceleration/energy drift too large 5.03507271155133 10.4560271961448 split increased to 2 itime 351249 itsplit 1 acceleration/energy drift too large 4.86608746470851 25.0922468819268 split increased to 2 itime 353281 itsplit 1 acceleration/energy drift too large 8.74985933109997 34.9316148544256 split increased to 2 itime 356677 itsplit 1 acceleration/energy drift too large 3.56406207258775 10.4752887031890 split increased to 2 itime 356989 itsplit 1 acceleration/energy drift too large 5.61153750176249 18.0620612870272 split increased to 2 itime 358116 itsplit 1 acceleration/energy drift too large 4.43861446085209 22.0272133050345 split increased to 2 itime 358147 itsplit 1 acceleration/energy drift too large 5.91201889244300 15.3791076086729 split increased to 2 itime 358737 itsplit 1 acceleration/energy drift too large 3.97160701871715 10.8784136909497 split increased to 2 itime 358848 itsplit 1 Velocities reset to random values, time 71999.80 acceleration/energy drift too large 4.76083594317882 12.0414034238304 split increased to 2 itime 361313 itsplit 1 acceleration/energy drift too large 5.37586761620795 17.5370386894735 split increased to 2 itime 364179 itsplit 1 acceleration/energy drift too large 6.22744230012241 23.9264878326282 split increased to 2 itime 364666 itsplit 1 acceleration/energy drift too large 5.37849423933318 28.7599246015068 split increased to 2 itime 365051 itsplit 1 acceleration/energy drift too large 5.15684759541444 16.8220738832904 split increased to 2 itime 365749 itsplit 1 acceleration/energy drift too large 6.58153491584516 23.5751270385877 split increased to 2 itime 366549 itsplit 1 acceleration/energy drift too large 1.88564641261838 16.5285514906273 split increased to 2 itime 366550 itsplit 1 Velocities reset to random values, time 73999.80 acceleration/energy drift too large 6.42819413746919 19.2022623719648 split increased to 2 itime 370308 itsplit 1 acceleration/energy drift too large 7.68849979005426 26.3712365349223 split increased to 2 itime 370741 itsplit 1 acceleration/energy drift too large 6.64359258953225 17.6780292942082 split increased to 2 itime 373653 itsplit 1 acceleration/energy drift too large 5.36387204093286 24.1448352998582 split increased to 2 itime 374632 itsplit 1 acceleration/energy drift too large 3.67087598742650 10.5305977688170 split increased to 2 itime 375474 itsplit 1 acceleration/energy drift too large 11.1226298201210 56.5640202913500 split increased to 2 itime 377670 itsplit 1 acceleration/energy drift too large 1.89087148150809 11.4267198153424 split increased to 2 itime 378000 itsplit 1 Velocities reset to random values, time 75999.80 acceleration/energy drift too large 8.98850266681585 43.2493594683055 split increased to 2 itime 380523 itsplit 1 acceleration/energy drift too large 2.06816876996664 12.9220015497403 split increased to 2 itime 380524 itsplit 1 acceleration/energy drift too large 9.60567614855503 58.3210666213169 split increased to 2 itime 380836 itsplit 1 acceleration/energy drift too large 2.39090374777370 17.0632962590724 split increased to 2 itime 380837 itsplit 1 acceleration/energy drift too large 3.29853904398010 20.5214337491257 split increased to 2 itime 383563 itsplit 1 acceleration/energy drift too large 4.73880464773287 13.5663174112965 split increased to 2 itime 383652 itsplit 1 acceleration/energy drift too large 7.29111174454555 24.4818690256853 split increased to 2 itime 384278 itsplit 1 acceleration/energy drift too large 6.56997907179818 22.8522790571525 split increased to 2 itime 384279 itsplit 1 acceleration/energy drift too large 2.70981536196542 12.3358659913794 split increased to 2 itime 386253 itsplit 1 acceleration/energy drift too large 2.32102484710323 17.0682482993278 split increased to 2 itime 387254 itsplit 1 acceleration/energy drift too large 2.66021524061225 14.4614031356135 split increased to 2 itime 387298 itsplit 1 acceleration/energy drift too large 4.15397784121815 12.3232270734992 split increased to 2 itime 388801 itsplit 1 acceleration/energy drift too large 4.75798586317919 17.2318019328056 split increased to 2 itime 389015 itsplit 1 acceleration/energy drift too large 3.48376008575851 27.0920657733166 split increased to 2 itime 389071 itsplit 1 Velocities reset to random values, time 77999.80 acceleration/energy drift too large 9.34132822233123 14.1299459352593 split increased to 2 itime 393325 itsplit 1 acceleration/energy drift too large 3.53975057094461 29.3105358293453 split increased to 2 itime 397100 itsplit 1 acceleration/energy drift too large 10.0049920273749 50.2397248626102 split increased to 2 itime 399388 itsplit 1 acceleration/energy drift too large 2.54711262704641 12.6910927337916 split increased to 4 itime 399388 itsplit 2 acceleration/energy drift too large 5.46262086552822 17.9983230473407 split increased to 2 itime 399797 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 MIN ii_write= 1 REMD gather times= 164.062500000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.75000 4 ACC 2 260.00000 0.00000 4 ACC 3 270.00000 0.75000 4 ACC 4 280.00000 0.25000 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 0.50000 4 ACC 9 330.00000 0.75000 4 ACC 10 340.00000 0.75000 4 ACC 11 350.00000 0.50000 4 ACC 12 360.00000 1.00000 4 ACC 13 370.00000 0.75000 4 ACC 14 380.00000 1.00000 4 ACC 15 390.00000 1.00000 4 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 5.71207132172949 12.9463594619800 split increased to 2 itime 400099 itsplit 1 acceleration/energy drift too large 8.34850791190807 29.9277564895180 split increased to 2 itime 403073 itsplit 1 acceleration/energy drift too large 5.19373752054904 15.6040608505331 split increased to 2 itime 403881 itsplit 1 acceleration/energy drift too large 7.46832581423188 18.2111880301842 split increased to 2 itime 405282 itsplit 1 acceleration/energy drift too large 5.46596215770641 10.3789247750593 split increased to 2 itime 405288 itsplit 1 acceleration/energy drift too large 2.38438004043562 10.2868368387867 split increased to 2 itime 405927 itsplit 1 acceleration/energy drift too large 7.03732193903913 18.2129980711924 split increased to 2 itime 407200 itsplit 1 Velocities reset to random values, time 81999.80 acceleration/energy drift too large 5.03153305452181 21.4339115048159 split increased to 2 itime 410151 itsplit 1 acceleration/energy drift too large 3.75853376985387 14.5703104070751 split increased to 2 itime 411244 itsplit 1 acceleration/energy drift too large 6.02099667872600 19.0143764076154 split increased to 2 itime 413063 itsplit 1 acceleration/energy drift too large 5.86298045495196 34.6096099685146 split increased to 2 itime 416955 itsplit 1 acceleration/energy drift too large 5.14258718020759 21.8064241015623 split increased to 2 itime 417013 itsplit 1 acceleration/energy drift too large 6.22110687087945 10.2035958611021 split increased to 2 itime 417248 itsplit 1 acceleration/energy drift too large 3.09918909289270 11.7704523921461 split increased to 2 itime 417583 itsplit 1 acceleration/energy drift too large 1.50679512475557 13.3303051257955 split increased to 4 itime 417583 itsplit 1 acceleration/energy drift too large 6.70250994097654 24.1937697163829 split increased to 2 itime 419896 itsplit 1 Velocities reset to random values, time 83999.80 acceleration/energy drift too large 4.22194690913700 13.8332714924942 split increased to 2 itime 423520 itsplit 1 acceleration/energy drift too large 5.82232540138945 16.3663344713537 split increased to 2 itime 424037 itsplit 1 acceleration/energy drift too large 3.99607050498344 14.9605798269824 split increased to 2 itime 424718 itsplit 1 acceleration/energy drift too large 4.91701955234869 28.6639978719811 split increased to 2 itime 424908 itsplit 1 acceleration/energy drift too large 4.25128758035625 21.6899946168418 split increased to 2 itime 427208 itsplit 1 acceleration/energy drift too large 3.71294185839611 16.5713878139662 split increased to 2 itime 427255 itsplit 1 Velocities reset to random values, time 85999.80 acceleration/energy drift too large 2.96462232888096 10.0834846412296 split increased to 2 itime 430253 itsplit 1 acceleration/energy drift too large 5.59487437996206 27.9843237756155 split increased to 2 itime 430869 itsplit 1 acceleration/energy drift too large 5.13294587815154 24.4546885548349 split increased to 2 itime 432617 itsplit 1 acceleration/energy drift too large 5.29659024530973 26.5201387412203 split increased to 2 itime 433343 itsplit 1 acceleration/energy drift too large 3.00501816602540 12.9375428237120 split increased to 2 itime 433344 itsplit 1 acceleration/energy drift too large 3.73365910015374 14.5351590386227 split increased to 2 itime 433390 itsplit 1 acceleration/energy drift too large 4.32293666268891 19.6627409949905 split increased to 2 itime 433709 itsplit 1 acceleration/energy drift too large 6.52465870186193 29.9768949391426 split increased to 2 itime 434694 itsplit 1 acceleration/energy drift too large 5.37484028193743 14.7511999134078 split increased to 2 itime 435178 itsplit 1 acceleration/energy drift too large 4.07129818583356 13.8266906513137 split increased to 2 itime 436408 itsplit 1 acceleration/energy drift too large 5.30288671343334 16.5228103301032 split increased to 2 itime 437200 itsplit 1 acceleration/energy drift too large 3.61185926503092 11.4760999284788 split increased to 2 itime 437348 itsplit 1 acceleration/energy drift too large 7.09496473299269 22.1762007359791 split increased to 2 itime 437960 itsplit 1 acceleration/energy drift too large 3.36766165064590 13.1774297629055 split increased to 2 itime 439688 itsplit 1 Velocities reset to random values, time 87999.80 acceleration/energy drift too large 6.00287588822552 25.4985104983943 split increased to 2 itime 440793 itsplit 1 acceleration/energy drift too large 6.89476470137271 19.3185433577334 split increased to 2 itime 440802 itsplit 1 acceleration/energy drift too large 4.84382504494316 25.1129951350233 split increased to 2 itime 440829 itsplit 1 acceleration/energy drift too large 3.98818766405409 19.1643710214830 split increased to 2 itime 441861 itsplit 1 acceleration/energy drift too large 4.31561243948357 11.6071671658382 split increased to 2 itime 442409 itsplit 1 acceleration/energy drift too large 7.75629182316262 30.6715202558308 split increased to 2 itime 443145 itsplit 1 acceleration/energy drift too large 8.10905156776023 31.7586078839683 split increased to 2 itime 443526 itsplit 1 acceleration/energy drift too large 5.61722516667647 18.4211097751804 split increased to 2 itime 443804 itsplit 1 acceleration/energy drift too large 2.98849428189056 11.7024416616717 split increased to 2 itime 445676 itsplit 1 acceleration/energy drift too large 4.60323295168567 28.0008959564913 split increased to 2 itime 445720 itsplit 1 acceleration/energy drift too large 2.00135401562538 10.1340731634422 split increased to 2 itime 445967 itsplit 1 acceleration/energy drift too large 6.79474589439384 22.2844299570468 split increased to 2 itime 446222 itsplit 1 acceleration/energy drift too large 6.05841335495080 22.7832718425835 split increased to 2 itime 447086 itsplit 1 acceleration/energy drift too large 5.47025757241198 21.1806063967866 split increased to 2 itime 447413 itsplit 1 acceleration/energy drift too large 6.28227899298396 17.4067619201100 split increased to 2 itime 447775 itsplit 1 acceleration/energy drift too large 2.58664406879878 19.3284809823980 split increased to 2 itime 449608 itsplit 1 Velocities reset to random values, time 89999.80 acceleration/energy drift too large 5.20953815531127 18.6396952186743 split increased to 2 itime 450890 itsplit 1 acceleration/energy drift too large 3.32712756977863 12.1814485829973 split increased to 2 itime 452449 itsplit 1 acceleration/energy drift too large 4.69457675801215 11.0673247789955 split increased to 2 itime 452609 itsplit 1 acceleration/energy drift too large 4.20155102300153 25.4388516898503 split increased to 2 itime 453514 itsplit 1 acceleration/energy drift too large 7.58441117674498 26.9112795896092 split increased to 2 itime 455123 itsplit 1 acceleration/energy drift too large 6.67456474609787 14.6651365023740 split increased to 2 itime 456098 itsplit 1 acceleration/energy drift too large 6.68289405989964 11.6684158997720 split increased to 2 itime 456842 itsplit 1 acceleration/energy drift too large 4.33883048944411 12.6286251816921 split increased to 2 itime 457257 itsplit 1 acceleration/energy drift too large 4.13463669355379 10.9748535478564 split increased to 2 itime 457280 itsplit 1 acceleration/energy drift too large 3.43849825159746 12.8110401398300 split increased to 2 itime 457621 itsplit 1 acceleration/energy drift too large 3.62053743236681 15.6078027805415 split increased to 2 itime 459207 itsplit 1 acceleration/energy drift too large 5.25937279029496 34.4016809009295 split increased to 2 itime 459934 itsplit 1 Velocities reset to random values, time 91999.80 acceleration/energy drift too large 5.12353780297772 36.8983886338051 split increased to 2 itime 460113 itsplit 1 acceleration/energy drift too large 6.80772422237991 26.2283834026153 split increased to 2 itime 462999 itsplit 1 acceleration/energy drift too large 2.77741493051902 10.1092428033650 split increased to 2 itime 463566 itsplit 1 acceleration/energy drift too large 5.24187751196089 11.8194547437371 split increased to 2 itime 463576 itsplit 1 acceleration/energy drift too large 4.01428360568487 13.8739675118642 split increased to 2 itime 464141 itsplit 1 acceleration/energy drift too large 5.69419784607206 38.3764478752122 split increased to 2 itime 465976 itsplit 1 acceleration/energy drift too large 13.2042929316216 58.6271951177432 split increased to 2 itime 466636 itsplit 1 acceleration/energy drift too large 2.63567633549479 11.6403508601015 split increased to 2 itime 467472 itsplit 1 Velocities reset to random values, time 93999.80 acceleration/energy drift too large 5.10546285865149 16.4005552628492 split increased to 2 itime 472599 itsplit 1 acceleration/energy drift too large 5.75447062513305 20.8641855559396 split increased to 2 itime 475800 itsplit 1 acceleration/energy drift too large 3.74766873335163 11.7735913214451 split increased to 2 itime 478245 itsplit 1 acceleration/energy drift too large 8.06562039215200 23.3925671940576 split increased to 2 itime 478525 itsplit 1 Velocities reset to random values, time 95999.80 acceleration/energy drift too large 6.84343729725816 32.9079266535098 split increased to 2 itime 481310 itsplit 1 acceleration/energy drift too large 9.17581477500274 41.0853030940486 split increased to 2 itime 482963 itsplit 1 acceleration/energy drift too large 6.28070625966611 17.7302519675813 split increased to 2 itime 483046 itsplit 1 acceleration/energy drift too large 4.21710733803607 18.4115697520822 split increased to 2 itime 485275 itsplit 1 acceleration/energy drift too large 4.80342092214674 16.0980679382606 split increased to 2 itime 487662 itsplit 1 acceleration/energy drift too large 4.32570920881215 10.4742493037187 split increased to 2 itime 488983 itsplit 1 acceleration/energy drift too large 6.12506048028423 20.7106424959836 split increased to 2 itime 489936 itsplit 1 Velocities reset to random values, time 97999.80 acceleration/energy drift too large 8.44801155346415 34.2112031501455 split increased to 2 itime 490094 itsplit 1 acceleration/energy drift too large 5.29713693828657 12.9308979369603 split increased to 2 itime 494036 itsplit 1 acceleration/energy drift too large 3.40748426011928 13.6193321782272 split increased to 2 itime 494332 itsplit 1 acceleration/energy drift too large 5.10659605191796 12.7078219685672 split increased to 2 itime 496332 itsplit 1 acceleration/energy drift too large 5.15881023967515 10.2174486428275 split increased to 2 itime 497933 itsplit 1 acceleration/energy drift too large 3.30927059995153 11.2460850499674 split increased to 2 itime 498076 itsplit 1 acceleration/energy drift too large 2.55086427188497 14.8923659481319 split increased to 2 itime 498133 itsplit 1 acceleration/energy drift too large 3.51134911349549 10.9459869404619 split increased to 2 itime 498326 itsplit 1 acceleration/energy drift too large 8.79102005154873 20.9653351508991 split increased to 2 itime 498933 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 MIN ii_write= 1 REMD gather times= 205.101562500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.80000 5 ACC 2 260.00000 0.00000 5 ACC 3 270.00000 0.80000 5 ACC 4 280.00000 0.40000 5 ACC 5 290.00000 0.80000 5 ACC 6 300.00000 0.60000 5 ACC 7 310.00000 0.60000 5 ACC 8 320.00000 0.60000 5 ACC 9 330.00000 0.60000 5 ACC 10 340.00000 0.80000 5 ACC 11 350.00000 0.60000 5 ACC 12 360.00000 1.00000 5 ACC 13 370.00000 0.80000 5 ACC 14 380.00000 1.00000 5 ACC 15 390.00000 1.00000 5 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 8.32256653578622 34.6181709004767 split increased to 2 itime 500413 itsplit 1 acceleration/energy drift too large 2.82305846646002 21.4499384719614 split increased to 2 itime 502501 itsplit 1 acceleration/energy drift too large 4.30266502961531 30.1477348065987 split increased to 2 itime 504960 itsplit 1 Velocities reset to random values, time 101999.80 acceleration/energy drift too large 3.64222416352689 11.4110799135266 split increased to 2 itime 510653 itsplit 1 acceleration/energy drift too large 4.61414259403940 10.9733112610136 split increased to 2 itime 514159 itsplit 1 acceleration/energy drift too large 5.97565686882792 25.9069867717770 split increased to 2 itime 516855 itsplit 1 Velocities reset to random values, time 103999.80 acceleration/energy drift too large 4.01640846294708 11.7117082466496 split increased to 2 itime 521660 itsplit 1 Velocities reset to random values, time 105999.80 acceleration/energy drift too large 2.91066343325500 18.5242751047258 split increased to 2 itime 532895 itsplit 1 acceleration/energy drift too large 4.73136076427247 11.4004636651319 split increased to 2 itime 534289 itsplit 1 acceleration/energy drift too large 4.02742079827788 12.3340182529647 split increased to 2 itime 535238 itsplit 1 acceleration/energy drift too large 4.18548686661115 11.0246835252392 split increased to 2 itime 535281 itsplit 1 acceleration/energy drift too large 7.26372518172864 36.2219230160685 split increased to 2 itime 537079 itsplit 1 acceleration/energy drift too large 5.14035389938236 11.7327691344663 split increased to 2 itime 538689 itsplit 1 Velocities reset to random values, time 107999.80 acceleration/energy drift too large 4.51563341206380 18.2265785388783 split increased to 2 itime 543148 itsplit 1 acceleration/energy drift too large 6.98600930187806 22.0281616780724 split increased to 2 itime 546150 itsplit 1 acceleration/energy drift too large 9.44138902436643 42.8546790236988 split increased to 2 itime 547997 itsplit 1 Velocities reset to random values, time 109999.80 acceleration/energy drift too large 7.33555091066331 21.2409581249673 split increased to 2 itime 553375 itsplit 1 acceleration/energy drift too large 8.40346215240483 34.6060139412084 split increased to 2 itime 555425 itsplit 1 acceleration/energy drift too large 5.08160965493349 26.5305101209948 split increased to 2 itime 555449 itsplit 1 acceleration/energy drift too large 2.19775154762170 11.6997216870408 split increased to 2 itime 557387 itsplit 1 acceleration/energy drift too large 1.47915811498575 11.4181550998662 split increased to 2 itime 558458 itsplit 1 acceleration/energy drift too large 7.40674688751249 25.7980250531580 split increased to 2 itime 558603 itsplit 1 acceleration/energy drift too large 2.48970509995056 17.5507929255567 split increased to 2 itime 559965 itsplit 1 Velocities reset to random values, time 111999.80 acceleration/energy drift too large 5.86918439243631 12.4501797213461 split increased to 2 itime 562926 itsplit 1 acceleration/energy drift too large 4.94862795250665 17.1223079582701 split increased to 2 itime 563105 itsplit 1 acceleration/energy drift too large 3.34733629114778 22.1435474310822 split increased to 2 itime 563904 itsplit 1 acceleration/energy drift too large 3.49793975071332 15.0572661539993 split increased to 2 itime 565582 itsplit 1 acceleration/energy drift too large 4.94365652341386 10.8167815942916 split increased to 2 itime 565600 itsplit 1 acceleration/energy drift too large 2.13497412849550 12.5559497501989 split increased to 2 itime 567167 itsplit 1 acceleration/energy drift too large 6.29262639367615 10.7149302190480 split increased to 2 itime 568237 itsplit 1 acceleration/energy drift too large 3.90945429151435 15.2573143048390 split increased to 2 itime 568542 itsplit 1 acceleration/energy drift too large 5.20493539487758 10.7128442098068 split increased to 2 itime 568849 itsplit 1 acceleration/energy drift too large 2.54095273602809 16.3004797274468 split increased to 2 itime 569406 itsplit 1 Velocities reset to random values, time 113999.80 acceleration/energy drift too large 9.17742326968023 29.0544029524750 split increased to 2 itime 570936 itsplit 1 acceleration/energy drift too large 6.54840608785262 13.9759503442289 split increased to 2 itime 571056 itsplit 1 acceleration/energy drift too large 2.80492652769202 12.3897453587319 split increased to 2 itime 574135 itsplit 1 acceleration/energy drift too large 7.95827299688954 27.0970890315635 split increased to 2 itime 574629 itsplit 1 acceleration/energy drift too large 4.58484924675718 10.2462644251674 split increased to 2 itime 575745 itsplit 1 acceleration/energy drift too large 2.25332404536768 12.8302912384764 split increased to 2 itime 577521 itsplit 1 acceleration/energy drift too large 10.4563882258878 69.0682147756401 split increased to 2 itime 577843 itsplit 1 Velocities reset to random values, time 115999.80 acceleration/energy drift too large 2.94382091468212 15.2183446455799 split increased to 2 itime 587079 itsplit 1 acceleration/energy drift too large 9.72831816375565 40.5767003244547 split increased to 2 itime 588820 itsplit 1 acceleration/energy drift too large 5.29814542992048 16.3104778243298 split increased to 2 itime 588879 itsplit 1 acceleration/energy drift too large 4.86769954611960 33.4984288460723 split increased to 2 itime 589038 itsplit 1 acceleration/energy drift too large 1.48259598710568 11.5791942939149 split increased to 2 itime 589160 itsplit 1 acceleration/energy drift too large 5.99904653062700 42.6177655926637 split increased to 2 itime 589366 itsplit 1 Velocities reset to random values, time 117999.80 acceleration/energy drift too large 2.53215878853365 10.7678049460087 split increased to 2 itime 591046 itsplit 1 acceleration/energy drift too large 6.04885358313373 16.3385215728903 split increased to 2 itime 594530 itsplit 1 acceleration/energy drift too large 3.21143097147966 17.4828366698872 split increased to 2 itime 595187 itsplit 1 acceleration/energy drift too large 5.82613753161231 14.5700923952942 split increased to 2 itime 596338 itsplit 1 acceleration/energy drift too large 8.09167763309047 30.6607984676892 split increased to 2 itime 597454 itsplit 1 acceleration/energy drift too large 5.06490467569374 15.1352963669831 split increased to 2 itime 597655 itsplit 1 acceleration/energy drift too large 5.95798811350407 13.7152227253521 split increased to 2 itime 599854 itsplit 1 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 MIN ii_write= 1 REMD gather times= 246.597656250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.66667 6 ACC 2 260.00000 0.16667 6 ACC 3 270.00000 0.66667 6 ACC 4 280.00000 0.33333 6 ACC 5 290.00000 0.83333 6 ACC 6 300.00000 0.50000 6 ACC 7 310.00000 0.50000 6 ACC 8 320.00000 0.66667 6 ACC 9 330.00000 0.66667 6 ACC 10 340.00000 0.66667 6 ACC 11 350.00000 0.66667 6 ACC 12 360.00000 1.00000 6 ACC 13 370.00000 0.83333 6 ACC 14 380.00000 1.00000 6 ACC 15 390.00000 0.83333 6 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 9.71715874518612 59.8032874173844 split increased to 2 itime 607171 itsplit 1 acceleration/energy drift too large 4.40624250666789 12.4735464516614 split increased to 2 itime 608452 itsplit 1 acceleration/energy drift too large 4.92471626019456 12.8749967985790 split increased to 2 itime 608619 itsplit 1 acceleration/energy drift too large 2.92638293351378 17.2687629694548 split increased to 2 itime 608847 itsplit 1 Velocities reset to random values, time 121999.80 acceleration/energy drift too large 6.76222420680634 20.4787665723596 split increased to 2 itime 610526 itsplit 1 acceleration/energy drift too large 5.35938999590726 15.7494533417325 split increased to 2 itime 611332 itsplit 1 acceleration/energy drift too large 5.33524414069573 10.9140893048528 split increased to 2 itime 612114 itsplit 1 acceleration/energy drift too large 2.85977337754126 17.0767507163904 split increased to 2 itime 612265 itsplit 1 acceleration/energy drift too large 3.01761334880526 11.9009045695825 split increased to 2 itime 615109 itsplit 1 acceleration/energy drift too large 5.76895029471224 14.0020953103614 split increased to 2 itime 616290 itsplit 1 Velocities reset to random values, time 123999.80 acceleration/energy drift too large 5.00627731892210 15.9344036924909 split increased to 2 itime 620150 itsplit 1 acceleration/energy drift too large 5.30241147190562 11.3698028078059 split increased to 2 itime 621072 itsplit 1 acceleration/energy drift too large 12.7833135883039 67.1337457993802 split increased to 2 itime 621304 itsplit 1 acceleration/energy drift too large 2.32973725771269 10.2049498086886 split increased to 4 itime 621304 itsplit 2 acceleration/energy drift too large 3.29420355352208 12.3258359780711 split increased to 2 itime 622091 itsplit 1 acceleration/energy drift too large 5.71930806506670 15.7387058099748 split increased to 2 itime 623030 itsplit 1 acceleration/energy drift too large 6.15119168429779 17.2693746264671 split increased to 2 itime 624095 itsplit 1 acceleration/energy drift too large 4.93999527772330 13.3315197418524 split increased to 2 itime 625495 itsplit 1 acceleration/energy drift too large 4.60198952011376 15.9485900764603 split increased to 2 itime 625821 itsplit 1 acceleration/energy drift too large 12.0556188261804 69.8860709807945 split increased to 2 itime 626286 itsplit 1 acceleration/energy drift too large 6.27665329714280 26.6759763933355 split increased to 2 itime 627929 itsplit 1 acceleration/energy drift too large 5.16841085528000 25.5642572830610 split increased to 2 itime 628484 itsplit 1 acceleration/energy drift too large 5.50937764328620 19.4157357197023 split increased to 2 itime 628606 itsplit 1 acceleration/energy drift too large 3.05591740403203 24.4386443236678 split increased to 2 itime 629539 itsplit 1 acceleration/energy drift too large 2.76462414439163 10.4596700568920 split increased to 2 itime 629713 itsplit 1 Velocities reset to random values, time 125999.80 acceleration/energy drift too large 5.04120310602140 12.6078173736158 split increased to 2 itime 631644 itsplit 1 acceleration/energy drift too large 2.39949902546027 17.0504778937893 split increased to 2 itime 632769 itsplit 1 acceleration/energy drift too large 3.34177919588478 28.0613572847578 split increased to 2 itime 635478 itsplit 1 acceleration/energy drift too large 5.39761527381098 18.3093460100015 split increased to 2 itime 636093 itsplit 1 acceleration/energy drift too large 4.54932031628597 13.8642384182678 split increased to 2 itime 639646 itsplit 1 Velocities reset to random values, time 127999.80 acceleration/energy drift too large 6.91273824347971 35.1469077072675 split increased to 2 itime 640532 itsplit 1 acceleration/energy drift too large 2.65603008549948 13.4475672506537 split increased to 2 itime 642883 itsplit 1 acceleration/energy drift too large 4.39385041471738 11.0331370806649 split increased to 2 itime 645983 itsplit 1 acceleration/energy drift too large 7.11392505819986 21.3984211886317 split increased to 2 itime 647683 itsplit 1 acceleration/energy drift too large 2.59892604791826 10.7126511335512 split increased to 2 itime 649346 itsplit 1 acceleration/energy drift too large 8.43553973350020 37.9038255467908 split increased to 2 itime 649675 itsplit 1 acceleration/energy drift too large 2.30066816759875 27.7993441832080 split increased to 2 itime 649676 itsplit 1 Velocities reset to random values, time 129999.80 acceleration/energy drift too large 3.83954662955577 10.5153298841480 split increased to 2 itime 651801 itsplit 1 acceleration/energy drift too large 3.76427566550022 10.9121844353233 split increased to 2 itime 652185 itsplit 1 acceleration/energy drift too large 2.86185143034784 20.4232202744548 split increased to 2 itime 652275 itsplit 1 acceleration/energy drift too large 4.29396444820257 10.1068911404815 split increased to 2 itime 654113 itsplit 1 acceleration/energy drift too large 5.76822631513329 25.6356596718263 split increased to 2 itime 655791 itsplit 1 acceleration/energy drift too large 1.92256810542904 17.0238302079479 split increased to 2 itime 655792 itsplit 1 acceleration/energy drift too large 3.90414522769411 13.6878200408195 split increased to 2 itime 657293 itsplit 1 acceleration/energy drift too large 4.73886927221301 22.3124043189652 split increased to 2 itime 658104 itsplit 1 acceleration/energy drift too large 5.61217960662995 20.8143472632252 split increased to 2 itime 659317 itsplit 1 acceleration/energy drift too large 5.27624729087840 11.3642346101039 split increased to 2 itime 659927 itsplit 1 Velocities reset to random values, time 131999.80 acceleration/energy drift too large 7.27138544505715 22.0522021734202 split increased to 2 itime 661344 itsplit 1 acceleration/energy drift too large 6.76997060492267 18.7689454989263 split increased to 2 itime 663264 itsplit 1 acceleration/energy drift too large 1.89498881590130 11.6924984697133 split increased to 2 itime 663265 itsplit 1 acceleration/energy drift too large 4.71012071753865 24.7361124863986 split increased to 2 itime 665990 itsplit 1 acceleration/energy drift too large 4.25256813735382 16.7266556658472 split increased to 2 itime 668575 itsplit 1 Velocities reset to random values, time 133999.80 acceleration/energy drift too large 2.97028645724151 15.4115514672812 split increased to 2 itime 670170 itsplit 1 acceleration/energy drift too large 4.71276635535120 13.9001211104302 split increased to 2 itime 670546 itsplit 1 acceleration/energy drift too large 4.05665159859389 13.6518927915944 split increased to 2 itime 670791 itsplit 1 acceleration/energy drift too large 4.81382067786864 10.7371078384639 split increased to 2 itime 671360 itsplit 1 acceleration/energy drift too large 2.35211449692875 16.1371186919273 split increased to 2 itime 674269 itsplit 1 acceleration/energy drift too large 3.45858212223954 10.6453284092327 split increased to 2 itime 676102 itsplit 1 acceleration/energy drift too large 3.18069158781499 10.5184494090905 split increased to 2 itime 677010 itsplit 1 acceleration/energy drift too large 8.27044292755897 17.8680409062391 split increased to 2 itime 677100 itsplit 1 Velocities reset to random values, time 135999.80 acceleration/energy drift too large 3.81821696054580 24.2526821441175 split increased to 2 itime 681744 itsplit 1 acceleration/energy drift too large 6.99061182290122 24.7359107735812 split increased to 2 itime 684913 itsplit 1 acceleration/energy drift too large 3.98290241303336 11.7275853703771 split increased to 2 itime 686533 itsplit 1 acceleration/energy drift too large 4.86885150597400 15.2934903355320 split increased to 2 itime 686885 itsplit 1 acceleration/energy drift too large 4.71754649980239 12.8462508471881 split increased to 2 itime 687700 itsplit 1 acceleration/energy drift too large 4.57767748221234 11.0000678006552 split increased to 2 itime 688084 itsplit 1 Velocities reset to random values, time 137999.80 acceleration/energy drift too large 13.2997689068681 94.4635984333734 split increased to 2 itime 692228 itsplit 1 acceleration/energy drift too large 8.77309310113610 19.8602818129925 split increased to 2 itime 693015 itsplit 1 acceleration/energy drift too large 3.71047698450896 21.9360083048692 split increased to 2 itime 694769 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 MIN ii_write= 1 REMD gather times= 287.238281250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.57143 7 ACC 2 260.00000 0.14286 7 ACC 3 270.00000 0.57143 7 ACC 4 280.00000 0.42857 7 ACC 5 290.00000 0.85714 7 ACC 6 300.00000 0.42857 7 ACC 7 310.00000 0.57143 7 ACC 8 320.00000 0.57143 7 ACC 9 330.00000 0.57143 7 ACC 10 340.00000 0.71429 7 ACC 11 350.00000 0.71429 7 ACC 12 360.00000 1.00000 7 ACC 13 370.00000 0.85714 7 ACC 14 380.00000 1.00000 7 ACC 15 390.00000 0.71429 7 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 10.3778105513077 45.5705698821442 split increased to 2 itime 700713 itsplit 1 acceleration/energy drift too large 7.27573280681885 24.9773549123473 split increased to 2 itime 701689 itsplit 1 acceleration/energy drift too large 6.95000881352936 21.0349886412081 split increased to 2 itime 703581 itsplit 1 acceleration/energy drift too large 5.69628876858718 23.8161175695906 split increased to 2 itime 704264 itsplit 1 acceleration/energy drift too large 3.93928634771575 10.1940724001607 split increased to 2 itime 704705 itsplit 1 acceleration/energy drift too large 6.27973560454849 14.9305840329817 split increased to 2 itime 707585 itsplit 1 acceleration/energy drift too large 6.31623307196396 19.7653590101662 split increased to 2 itime 707795 itsplit 1 acceleration/energy drift too large 5.64308742094512 16.3528520241839 split increased to 2 itime 708635 itsplit 1 acceleration/energy drift too large 4.64674972802479 18.9843998879432 split increased to 2 itime 709649 itsplit 1 Velocities reset to random values, time 141999.80 acceleration/energy drift too large 9.57199415528501 44.9230058722958 split increased to 2 itime 710918 itsplit 1 acceleration/energy drift too large 6.27829155238554 20.2094809942395 split increased to 2 itime 712410 itsplit 1 acceleration/energy drift too large 4.94108339671913 16.2454096534851 split increased to 2 itime 714916 itsplit 1 acceleration/energy drift too large 1.58139072088629 11.3134504660929 split increased to 2 itime 717821 itsplit 1 acceleration/energy drift too large 5.62619364680017 19.0758211139970 split increased to 2 itime 719701 itsplit 1 Velocities reset to random values, time 143999.80 acceleration/energy drift too large 8.90664511810799 30.7245742938004 split increased to 2 itime 720639 itsplit 1 acceleration/energy drift too large 4.18101659782279 14.5463771146216 split increased to 2 itime 721665 itsplit 1 acceleration/energy drift too large 6.31798074268771 18.6648250851177 split increased to 2 itime 723347 itsplit 1 acceleration/energy drift too large 5.45922533867425 12.5303171763889 split increased to 2 itime 724356 itsplit 1 acceleration/energy drift too large 3.66629266475106 14.9568924600617 split increased to 2 itime 727915 itsplit 1 acceleration/energy drift too large 9.13010064304933 37.8993733018647 split increased to 2 itime 728265 itsplit 1 acceleration/energy drift too large 5.32719379476917 19.3222371399577 split increased to 2 itime 729233 itsplit 1 Velocities reset to random values, time 145999.80 acceleration/energy drift too large 7.21564885130355 18.1218745084352 split increased to 2 itime 733183 itsplit 1 acceleration/energy drift too large 4.18084418088015 11.0738642328025 split increased to 2 itime 733427 itsplit 1 acceleration/energy drift too large 5.87958189450254 24.7461867274068 split increased to 2 itime 735277 itsplit 1 acceleration/energy drift too large 6.18748492772104 14.9326830525905 split increased to 2 itime 735435 itsplit 1 acceleration/energy drift too large 6.83995181617502 16.7581154678553 split increased to 2 itime 737989 itsplit 1 acceleration/energy drift too large 1.67490689483482 10.7839989694902 split increased to 2 itime 737990 itsplit 1 acceleration/energy drift too large 6.79184559076221 15.8180365298599 split increased to 2 itime 739398 itsplit 1 Velocities reset to random values, time 147999.80 acceleration/energy drift too large 3.30831403126013 11.1859602450591 split increased to 2 itime 742022 itsplit 1 acceleration/energy drift too large 4.07888915912230 13.2748829366573 split increased to 2 itime 742027 itsplit 1 acceleration/energy drift too large 5.72499011188089 15.3263852424929 split increased to 2 itime 742738 itsplit 1 acceleration/energy drift too large 7.83185407579471 19.4951971527134 split increased to 2 itime 743233 itsplit 1 acceleration/energy drift too large 6.52887497863429 21.4564475249590 split increased to 2 itime 749310 itsplit 1 Velocities reset to random values, time 149999.80 acceleration/energy drift too large 4.94921375391011 12.2242079505662 split increased to 2 itime 750276 itsplit 1 acceleration/energy drift too large 11.1679888745769 62.0550631922757 split increased to 2 itime 752053 itsplit 1 acceleration/energy drift too large 4.89572586133282 10.7894332258531 split increased to 2 itime 755735 itsplit 1 acceleration/energy drift too large 4.63367814375340 16.0053753500892 split increased to 2 itime 755990 itsplit 1 acceleration/energy drift too large 6.70881450263157 21.9401424860544 split increased to 2 itime 756758 itsplit 1 acceleration/energy drift too large 2.59574291918531 15.1827344266691 split increased to 2 itime 757037 itsplit 1 Velocities reset to random values, time 151999.80 acceleration/energy drift too large 7.32034953554721 19.8162048344026 split increased to 2 itime 760706 itsplit 1 acceleration/energy drift too large 7.48416048631258 27.1719402067542 split increased to 2 itime 762342 itsplit 1 acceleration/energy drift too large 4.18588105437259 15.4932857043460 split increased to 2 itime 762864 itsplit 1 acceleration/energy drift too large 6.54325795200421 20.9453564287120 split increased to 2 itime 763167 itsplit 1 acceleration/energy drift too large 1.45408992370410 10.6691353890354 split increased to 2 itime 763168 itsplit 1 acceleration/energy drift too large 2.82344793669962 14.7804760111857 split increased to 2 itime 764078 itsplit 1 acceleration/energy drift too large 8.31820693210541 33.9992073588097 split increased to 2 itime 766434 itsplit 1 acceleration/energy drift too large 2.96568614245952 11.4882593662374 split increased to 2 itime 767142 itsplit 1 Velocities reset to random values, time 153999.80 acceleration/energy drift too large 6.97846234309328 21.1599471495579 split increased to 2 itime 770104 itsplit 1 acceleration/energy drift too large 6.07186105990665 17.0411709570779 split increased to 2 itime 772282 itsplit 1 acceleration/energy drift too large 4.13149609079361 16.1542632063644 split increased to 2 itime 773044 itsplit 1 acceleration/energy drift too large 3.58024752183285 10.9986196865224 split increased to 2 itime 774074 itsplit 1 acceleration/energy drift too large 4.65933869631464 11.3020894912283 split increased to 2 itime 775762 itsplit 1 acceleration/energy drift too large 6.64324453541183 23.8329909845452 split increased to 2 itime 777131 itsplit 1 Velocities reset to random values, time 155999.80 acceleration/energy drift too large 6.21725848487174 25.5192016738765 split increased to 2 itime 781969 itsplit 1 acceleration/energy drift too large 5.28482788139553 11.5832453886868 split increased to 2 itime 782431 itsplit 1 acceleration/energy drift too large 5.41197131488078 20.5645222904982 split increased to 2 itime 785602 itsplit 1 acceleration/energy drift too large 4.21617607792446 12.4151289744401 split increased to 2 itime 785662 itsplit 1 acceleration/energy drift too large 5.65334441539085 19.8128836173558 split increased to 2 itime 785798 itsplit 1 acceleration/energy drift too large 6.83070723864076 19.6384142278756 split increased to 2 itime 786290 itsplit 1 acceleration/energy drift too large 5.46846480378341 13.6903747152896 split increased to 2 itime 786291 itsplit 1 acceleration/energy drift too large 13.0371271915984 83.8643176917916 split increased to 2 itime 786459 itsplit 1 acceleration/energy drift too large 2.53750747410760 13.1257901957793 split increased to 4 itime 786459 itsplit 1 acceleration/energy drift too large 5.05341198342882 18.6910663504077 split increased to 2 itime 786526 itsplit 1 acceleration/energy drift too large 5.54498610041270 10.1127896865556 split increased to 2 itime 788113 itsplit 1 acceleration/energy drift too large 2.90616231253841 17.3750446284212 split increased to 2 itime 788363 itsplit 1 acceleration/energy drift too large 5.71484421940178 14.9752755984658 split increased to 2 itime 788521 itsplit 1 Velocities reset to random values, time 157999.80 acceleration/energy drift too large 3.48438872244240 11.0277705412612 split increased to 2 itime 791053 itsplit 1 acceleration/energy drift too large 7.28480866116712 21.8225684294232 split increased to 2 itime 793001 itsplit 1 acceleration/energy drift too large 3.15715745140506 17.8421191129000 split increased to 2 itime 793953 itsplit 1 acceleration/energy drift too large 3.15369662510729 11.0968276137573 split increased to 2 itime 794883 itsplit 1 acceleration/energy drift too large 7.72057481913265 24.8835100133885 split increased to 2 itime 798908 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 MIN ii_write= 1 REMD gather times= 328.550781250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.50000 8 ACC 2 260.00000 0.12500 8 ACC 3 270.00000 0.62500 8 ACC 4 280.00000 0.37500 8 ACC 5 290.00000 0.87500 8 ACC 6 300.00000 0.50000 8 ACC 7 310.00000 0.50000 8 ACC 8 320.00000 0.62500 8 ACC 9 330.00000 0.62500 8 ACC 10 340.00000 0.75000 8 ACC 11 350.00000 0.62500 8 ACC 12 360.00000 0.87500 8 ACC 13 370.00000 0.87500 8 ACC 14 380.00000 1.00000 8 ACC 15 390.00000 0.62500 8 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 3.38237005481425 13.0177372503329 split increased to 2 itime 800382 itsplit 1 acceleration/energy drift too large 3.68687740502707 13.1131661952979 split increased to 2 itime 800387 itsplit 1 acceleration/energy drift too large 6.62429806890289 12.2670178116433 split increased to 2 itime 800938 itsplit 1 acceleration/energy drift too large 6.00459371892473 15.9760740580868 split increased to 2 itime 802758 itsplit 1 acceleration/energy drift too large 4.17606065745418 10.2323470782529 split increased to 2 itime 803761 itsplit 1 acceleration/energy drift too large 7.14104757757157 20.7982096617325 split increased to 2 itime 804047 itsplit 1 acceleration/energy drift too large 2.83314361087813 12.8493895575084 split increased to 4 itime 804047 itsplit 1 acceleration/energy drift too large 3.33130572746387 14.4036278564385 split increased to 2 itime 806263 itsplit 1 acceleration/energy drift too large 12.1916474879637 56.5697056781182 split increased to 2 itime 807235 itsplit 1 acceleration/energy drift too large 6.24713930055895 18.6589292216253 split increased to 2 itime 808243 itsplit 1 acceleration/energy drift too large 6.03295922073790 40.7623276865984 split increased to 2 itime 808686 itsplit 1 acceleration/energy drift too large 3.76743568790769 14.6040332829347 split increased to 2 itime 809142 itsplit 1 acceleration/energy drift too large 4.13754874438400 18.2337725436080 split increased to 2 itime 809623 itsplit 1 Velocities reset to random values, time 161999.80 acceleration/energy drift too large 4.61915591810941 15.2083008276129 split increased to 2 itime 812048 itsplit 1 acceleration/energy drift too large 6.67026259160006 16.1113234821336 split increased to 2 itime 813913 itsplit 1 acceleration/energy drift too large 5.58387686436455 34.9327419785173 split increased to 2 itime 815133 itsplit 1 acceleration/energy drift too large 4.08276807715154 19.0777719391742 split increased to 2 itime 816262 itsplit 1 acceleration/energy drift too large 5.27950585884284 24.6189440909066 split increased to 2 itime 816612 itsplit 1 acceleration/energy drift too large 6.81190392531213 24.6797017641099 split increased to 2 itime 816866 itsplit 1 acceleration/energy drift too large 2.93320265977883 21.3972634743811 split increased to 2 itime 817074 itsplit 1 acceleration/energy drift too large 7.48598917794396 32.6082284070652 split increased to 2 itime 817318 itsplit 1 acceleration/energy drift too large 8.26129258186401 30.6228226158735 split increased to 2 itime 817966 itsplit 1 acceleration/energy drift too large 4.77570704216971 22.0248529530527 split increased to 2 itime 818008 itsplit 1 acceleration/energy drift too large 5.35228511113650 15.6578021514609 split increased to 2 itime 818163 itsplit 1 acceleration/energy drift too large 4.46753689895765 24.3214321902305 split increased to 2 itime 818329 itsplit 1 acceleration/energy drift too large 8.65704282458737 35.8732029872120 split increased to 2 itime 819528 itsplit 1 acceleration/energy drift too large 5.78007710800197 22.0861024992975 split increased to 2 itime 819529 itsplit 1 acceleration/energy drift too large 4.87823055857814 29.8210517689087 split increased to 2 itime 819530 itsplit 1 acceleration/energy drift too large 5.74715504704695 25.1059119223681 split increased to 2 itime 819900 itsplit 1 Velocities reset to random values, time 163999.80 acceleration/energy drift too large 7.76147643858833 29.4585233985278 split increased to 2 itime 821760 itsplit 1 acceleration/energy drift too large 3.83798515116589 13.2033374964672 split increased to 2 itime 821770 itsplit 1 acceleration/energy drift too large 2.49919679902956 14.0079057484298 split increased to 2 itime 822357 itsplit 1 acceleration/energy drift too large 5.82407528491353 25.3257064881128 split increased to 2 itime 824671 itsplit 1 acceleration/energy drift too large 5.32627469315376 27.4006405978295 split increased to 2 itime 825001 itsplit 1 acceleration/energy drift too large 2.33214372413994 14.2912364737723 split increased to 2 itime 825739 itsplit 1 acceleration/energy drift too large 6.22466386010683 17.9960686598819 split increased to 2 itime 826578 itsplit 1 acceleration/energy drift too large 5.40935382198015 12.1564640761943 split increased to 2 itime 827613 itsplit 1 acceleration/energy drift too large 6.86826673909432 29.2659566477914 split increased to 2 itime 827895 itsplit 1 acceleration/energy drift too large 1.84483561906871 10.2687803467267 split increased to 2 itime 827906 itsplit 1 acceleration/energy drift too large 4.41335974905746 13.2407898890004 split increased to 2 itime 828514 itsplit 1 acceleration/energy drift too large 3.02034561393073 16.6338408090693 split increased to 2 itime 829946 itsplit 1 Velocities reset to random values, time 165999.80 acceleration/energy drift too large 3.08452972545759 10.5044340844618 split increased to 2 itime 830652 itsplit 1 acceleration/energy drift too large 4.25104832653793 23.6020327369768 split increased to 2 itime 831232 itsplit 1 acceleration/energy drift too large 3.85856743565436 17.0170700739114 split increased to 2 itime 831257 itsplit 1 acceleration/energy drift too large 5.83119008389862 17.2210768793317 split increased to 2 itime 831821 itsplit 1 acceleration/energy drift too large 2.72811395369507 12.2677516099127 split increased to 2 itime 832689 itsplit 1 acceleration/energy drift too large 6.59370874136313 28.4885900900972 split increased to 2 itime 835818 itsplit 1 acceleration/energy drift too large 2.43937127054156 15.7146173182305 split increased to 2 itime 836053 itsplit 1 acceleration/energy drift too large 6.92352713455002 22.3954301350214 split increased to 2 itime 836152 itsplit 1 acceleration/energy drift too large 10.3377921290485 65.7154067717737 split increased to 2 itime 836657 itsplit 1 acceleration/energy drift too large 6.19757696466051 20.0374099530676 split increased to 2 itime 836994 itsplit 1 acceleration/energy drift too large 2.92297915921742 10.2742942501505 split increased to 2 itime 838306 itsplit 1 acceleration/energy drift too large 2.40425053490664 10.9015965976524 split increased to 2 itime 838561 itsplit 1 acceleration/energy drift too large 4.97086160917120 12.5812660991000 split increased to 2 itime 839160 itsplit 1 Velocities reset to random values, time 167999.80 acceleration/energy drift too large 4.42382407486215 20.5996592580773 split increased to 2 itime 840102 itsplit 1 acceleration/energy drift too large 4.35570287778676 12.7768539335291 split increased to 2 itime 840130 itsplit 1 acceleration/energy drift too large 11.9814639271485 70.1879084920940 split increased to 2 itime 841497 itsplit 1 acceleration/energy drift too large 3.68225950799101 15.1774100075725 split increased to 2 itime 842027 itsplit 1 acceleration/energy drift too large 5.52356101604260 21.6925019980335 split increased to 2 itime 842475 itsplit 1 acceleration/energy drift too large 4.84176523358378 20.1892075942597 split increased to 2 itime 843439 itsplit 1 acceleration/energy drift too large 4.34206175859455 20.2417658406234 split increased to 2 itime 844110 itsplit 1 acceleration/energy drift too large 5.39278510422845 11.7355225791856 split increased to 2 itime 847857 itsplit 1 acceleration/energy drift too large 9.32972240718352 42.9981090151215 split increased to 2 itime 848216 itsplit 1 acceleration/energy drift too large 2.45326740453658 10.4502112328651 split increased to 2 itime 848663 itsplit 1 Velocities reset to random values, time 169999.80 acceleration/energy drift too large 4.01177317857258 15.4009906152363 split increased to 2 itime 852663 itsplit 1 acceleration/energy drift too large 5.32832053515490 12.1204317802878 split increased to 2 itime 852686 itsplit 1 acceleration/energy drift too large 3.98636743684713 15.6031059097922 split increased to 2 itime 852761 itsplit 1 acceleration/energy drift too large 6.09133283299758 19.8555633563983 split increased to 2 itime 854979 itsplit 1 acceleration/energy drift too large 3.29060199291763 13.0109398182878 split increased to 2 itime 856327 itsplit 1 acceleration/energy drift too large 5.42684472176758 15.2348467137553 split increased to 2 itime 857245 itsplit 1 acceleration/energy drift too large 6.58400124516784 20.3796919761434 split increased to 2 itime 859603 itsplit 1 Velocities reset to random values, time 171999.80 acceleration/energy drift too large 4.80220914999480 10.1339151576946 split increased to 2 itime 860051 itsplit 1 acceleration/energy drift too large 5.61406210317378 13.1287090195770 split increased to 2 itime 862241 itsplit 1 acceleration/energy drift too large 8.68857308572128 35.3468372891964 split increased to 2 itime 862544 itsplit 1 acceleration/energy drift too large 7.72016803392450 34.0202217339789 split increased to 2 itime 863102 itsplit 1 acceleration/energy drift too large 4.46722802391829 20.6389178636878 split increased to 2 itime 864411 itsplit 1 acceleration/energy drift too large 4.26167219403029 17.7515715413730 split increased to 2 itime 865334 itsplit 1 acceleration/energy drift too large 4.22973432515897 15.7119262696159 split increased to 2 itime 865360 itsplit 1 acceleration/energy drift too large 3.42514822772696 28.5112804028908 split increased to 2 itime 865600 itsplit 1 acceleration/energy drift too large 7.56665436731381 13.8427274354859 split increased to 2 itime 866445 itsplit 1 acceleration/energy drift too large 5.75578779139162 16.2833218762952 split increased to 2 itime 866518 itsplit 1 acceleration/energy drift too large 14.1661847765509 76.8908589401424 split increased to 2 itime 866547 itsplit 1 acceleration/energy drift too large 4.76568051040051 17.5682634591496 split increased to 2 itime 866640 itsplit 1 acceleration/energy drift too large 3.61741601860296 14.7319553745138 split increased to 2 itime 866664 itsplit 1 acceleration/energy drift too large 4.23149370106149 11.2728063972302 split increased to 2 itime 867981 itsplit 1 acceleration/energy drift too large 4.37261015614908 16.2752457006339 split increased to 2 itime 868277 itsplit 1 acceleration/energy drift too large 5.39311996656503 14.8284667670240 split increased to 2 itime 868886 itsplit 1 acceleration/energy drift too large 6.42637114225298 25.3752062598473 split increased to 2 itime 869480 itsplit 1 acceleration/energy drift too large 3.61218759810998 10.1041583750837 split increased to 2 itime 869842 itsplit 1 Velocities reset to random values, time 173999.80 acceleration/energy drift too large 5.26224574508002 13.9609489980110 split increased to 2 itime 870684 itsplit 1 acceleration/energy drift too large 4.58902038030952 15.1875174577019 split increased to 2 itime 873573 itsplit 1 acceleration/energy drift too large 13.9613658556561 89.6770171184682 split increased to 2 itime 876474 itsplit 1 acceleration/energy drift too large 5.19745848633278 13.5552548236322 split increased to 2 itime 876664 itsplit 1 acceleration/energy drift too large 7.21262992004234 26.1162178372731 split increased to 2 itime 878940 itsplit 1 acceleration/energy drift too large 3.19181255264547 26.8749444803355 split increased to 2 itime 879426 itsplit 1 Velocities reset to random values, time 175999.80 acceleration/energy drift too large 3.06977792748143 10.9931982294421 split increased to 2 itime 880666 itsplit 1 acceleration/energy drift too large 2.75694849461784 11.7667639269563 split increased to 2 itime 882687 itsplit 1 acceleration/energy drift too large 2.09375992110116 12.8053419691018 split increased to 2 itime 882743 itsplit 1 acceleration/energy drift too large 7.06028544458109 23.8162294557140 split increased to 2 itime 884464 itsplit 1 acceleration/energy drift too large 4.64639653219010 17.7407870408273 split increased to 2 itime 884469 itsplit 1 acceleration/energy drift too large 7.70312672473051 16.5990540034600 split increased to 2 itime 885812 itsplit 1 acceleration/energy drift too large 10.5966941671069 56.4906800020849 split increased to 2 itime 887024 itsplit 1 acceleration/energy drift too large 4.52503097126906 10.1162669551670 split increased to 2 itime 887317 itsplit 1 Velocities reset to random values, time 177999.80 acceleration/energy drift too large 8.69619961973597 34.2998760748367 split increased to 2 itime 893460 itsplit 1 acceleration/energy drift too large 4.81374567429138 21.4606246013860 split increased to 2 itime 894160 itsplit 1 acceleration/energy drift too large 6.40577581382601 18.0537684065880 split increased to 2 itime 895597 itsplit 1 acceleration/energy drift too large 8.92645731056566 41.9458186500683 split increased to 2 itime 896355 itsplit 1 acceleration/energy drift too large 7.61581689275868 20.6076007994704 split increased to 2 itime 898012 itsplit 1 Velocities reset to random values, time 179999.80 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 369.171875000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.44444 9 ACC 2 260.00000 0.11111 9 ACC 3 270.00000 0.66667 9 ACC 4 280.00000 0.33333 9 ACC 5 290.00000 0.88889 9 ACC 6 300.00000 0.55556 9 ACC 7 310.00000 0.44444 9 ACC 8 320.00000 0.55556 9 ACC 9 330.00000 0.55556 9 ACC 10 340.00000 0.77778 9 ACC 11 350.00000 0.55556 9 ACC 12 360.00000 0.88889 9 ACC 13 370.00000 0.88889 9 ACC 14 380.00000 1.00000 9 ACC 15 390.00000 0.66667 9 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 8.05481103337943 31.1250684426175 split increased to 2 itime 900965 itsplit 1 acceleration/energy drift too large 2.61701571818722 11.2523407808492 split increased to 2 itime 901069 itsplit 1 acceleration/energy drift too large 5.02527464245620 30.8075250634187 split increased to 2 itime 902459 itsplit 1 acceleration/energy drift too large 3.63754398330254 13.0323950177681 split increased to 2 itime 905694 itsplit 1 acceleration/energy drift too large 5.15769862220467 20.1188377501454 split increased to 2 itime 909430 itsplit 1 acceleration/energy drift too large 7.64897381808747 43.5816957290465 split increased to 2 itime 909945 itsplit 1 Velocities reset to random values, time 181999.80 acceleration/energy drift too large 6.43965794544967 19.4895452720833 split increased to 2 itime 915325 itsplit 1 acceleration/energy drift too large 3.57245023717684 12.2804834660481 split increased to 2 itime 917812 itsplit 1 acceleration/energy drift too large 2.76618512052184 16.0797115374640 split increased to 2 itime 918571 itsplit 1 acceleration/energy drift too large 3.93706142966390 13.8735354497499 split increased to 2 itime 918967 itsplit 1 acceleration/energy drift too large 5.55311303360152 10.7282234186528 split increased to 2 itime 919348 itsplit 1 Velocities reset to random values, time 183999.80 acceleration/energy drift too large 2.69169427088324 11.0914612938132 split increased to 2 itime 920811 itsplit 1 acceleration/energy drift too large 6.22566156787866 15.1582361098060 split increased to 2 itime 921276 itsplit 1 acceleration/energy drift too large 2.98890256972757 11.1881202362247 split increased to 2 itime 921277 itsplit 1 acceleration/energy drift too large 5.27814141151621 10.6341631584489 split increased to 2 itime 925823 itsplit 1 acceleration/energy drift too large 5.81284524109278 24.5891252197165 split increased to 2 itime 927653 itsplit 1 acceleration/energy drift too large 5.48119060386932 10.8480485065602 split increased to 2 itime 927898 itsplit 1 acceleration/energy drift too large 8.51979883796464 42.4999980680505 split increased to 2 itime 928346 itsplit 1 Velocities reset to random values, time 185999.80 acceleration/energy drift too large 4.80529118356420 25.2031100504070 split increased to 2 itime 930834 itsplit 1 acceleration/energy drift too large 5.02860584553965 12.7568458295912 split increased to 2 itime 931692 itsplit 1 acceleration/energy drift too large 4.89229708246707 12.5377126475266 split increased to 2 itime 932447 itsplit 1 acceleration/energy drift too large 4.55470478641012 12.4519867462869 split increased to 2 itime 934346 itsplit 1 acceleration/energy drift too large 4.69468097998586 11.9087258610449 split increased to 2 itime 934689 itsplit 1 acceleration/energy drift too large 3.18264593449796 11.0633353061993 split increased to 2 itime 934793 itsplit 1 acceleration/energy drift too large 4.53434968843685 24.6277881599707 split increased to 2 itime 935343 itsplit 1 acceleration/energy drift too large 4.90733753505980 10.5255027704337 split increased to 2 itime 935641 itsplit 1 acceleration/energy drift too large 2.75682345103759 19.4700407057487 split increased to 2 itime 936307 itsplit 1 acceleration/energy drift too large 4.60486379485938 10.2498467363683 split increased to 2 itime 936429 itsplit 1 acceleration/energy drift too large 5.79733375322079 24.1610180437751 split increased to 2 itime 937093 itsplit 1 acceleration/energy drift too large 5.51725381536469 32.0439873409124 split increased to 2 itime 937975 itsplit 1 acceleration/energy drift too large 6.51073858825441 28.7804807643715 split increased to 2 itime 939602 itsplit 1 Velocities reset to random values, time 187999.80 acceleration/energy drift too large 4.69124760082540 18.9492456626369 split increased to 2 itime 940209 itsplit 1 acceleration/energy drift too large 6.74917361811743 26.4067228155295 split increased to 2 itime 940552 itsplit 1 acceleration/energy drift too large 2.30403830889995 11.0353766604116 split increased to 2 itime 940553 itsplit 1 acceleration/energy drift too large 7.58938092984247 22.9615923802984 split increased to 2 itime 942358 itsplit 1 acceleration/energy drift too large 2.76641659989110 14.3964130983322 split increased to 2 itime 942788 itsplit 1 Velocities reset to random values, time 189999.80 acceleration/energy drift too large 6.58530653390531 22.4859420632773 split increased to 2 itime 953719 itsplit 1 acceleration/energy drift too large 2.20946495883106 11.2370277953960 split increased to 2 itime 953862 itsplit 1 acceleration/energy drift too large 5.02444840583848 16.0241584872741 split increased to 2 itime 955055 itsplit 1 Velocities reset to random values, time 191999.80 acceleration/energy drift too large 2.10299074366612 19.5004738340991 split increased to 2 itime 960574 itsplit 1 acceleration/energy drift too large 5.41995275991857 17.5218697503181 split increased to 2 itime 961110 itsplit 1 acceleration/energy drift too large 11.9102885387065 71.0034174953536 split increased to 2 itime 965692 itsplit 1 acceleration/energy drift too large 11.1274389276124 65.4047394032986 split increased to 2 itime 966331 itsplit 1 acceleration/energy drift too large 4.24867145405369 12.0764923969973 split increased to 2 itime 966904 itsplit 1 acceleration/energy drift too large 3.82817695875608 10.1489345125422 split increased to 2 itime 966955 itsplit 1 acceleration/energy drift too large 7.47896016748512 27.6262383698179 split increased to 2 itime 968640 itsplit 1 Velocities reset to random values, time 193999.80 acceleration/energy drift too large 3.94393782285029 10.5862614622132 split increased to 2 itime 972125 itsplit 1 acceleration/energy drift too large 5.76091206616941 11.5268674559521 split increased to 2 itime 975965 itsplit 1 acceleration/energy drift too large 5.71679793282402 14.0795604230499 split increased to 2 itime 977564 itsplit 1 acceleration/energy drift too large 3.62396320322734 28.6225936301255 split increased to 2 itime 979056 itsplit 1 Velocities reset to random values, time 195999.80 acceleration/energy drift too large 4.18453503321953 11.0635650122307 split increased to 2 itime 980017 itsplit 1 acceleration/energy drift too large 7.73835889693810 24.2414778992307 split increased to 2 itime 980985 itsplit 1 acceleration/energy drift too large 12.3730317994160 71.8787411639125 split increased to 2 itime 981576 itsplit 1 acceleration/energy drift too large 1.75743579269170 12.6933438961326 split increased to 2 itime 983419 itsplit 1 acceleration/energy drift too large 6.32615527831737 17.2147332675926 split increased to 2 itime 985069 itsplit 1 Velocities reset to random values, time 197999.80 acceleration/energy drift too large 6.26052207476379 18.1020521060995 split increased to 2 itime 991330 itsplit 1 acceleration/energy drift too large 4.67394120722699 10.8622066679894 split increased to 2 itime 994289 itsplit 1 acceleration/energy drift too large 5.22911240035505 12.3138345895850 split increased to 2 itime 995212 itsplit 1 acceleration/energy drift too large 6.33230397412798 16.8702364297813 split increased to 2 itime 996909 itsplit 1 acceleration/energy drift too large 4.53146621264599 18.1733607039933 split increased to 2 itime 998421 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 MIN ii_write= 1 writing restart at the end of run =================================== Timing =================================== MD calculations setup: 1.17188E-02 Energy & gradient evaluation: 3.75598E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 4.09824E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 409.886718750000 sec