-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_MREMD.inp Output file : 1L2Y_MREMD.out_GB000 Sidechain potential file : /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-1 0-8k 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 3.1 build 0 Compiled Wed Nov 20 08:38:19 EST 2013 Compiled by pk376@matrix.chem.cornell.edu OS name: Linux OS release: Linux-2.6.34.9-69.fc13.x86_64 Fortran Compiler: /opt/intel/Compiler/11.1/046/bin /intel64/ifort MD Force field: GAB CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX -DPGI -DMP -DMPI ++++ 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 Total number of replicas 32 ============================== End of REMD run setup ============================= 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 SS_DEPTH -7.39571661678271 HT 0.000000000000000E+000 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 8 time before 2.343750000000000E-002 NREP= 16 i2rep 1 1 2 2 3 3 4 4 i2set 1 1 1 1 1 1 1 1 i,j,il,il1,i_index(i,j,il,il1) ifirst 1 2 nupa 1: 3 4 ndowna 1: nupa 2: 3 4 ndowna 2: nupa 3: 5 6 ndowna 3: 1 2 nupa 4: 5 6 ndowna 4: 1 2 nupa 5: 7 8 ndowna 5: 3 4 nupa 6: 7 8 ndowna 6: 3 4 nupa 7: 9 10 ndowna 7: 5 6 nupa 8: 9 10 ndowna 8: 5 6 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: 2.082625259986501E-017 5.819099991138752E-018 -2.000953681163500E-017 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 0.000 180.000 GLY 12 3.800 90.000 180.000 0.000 0.000 180.000 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 0.000 180.000 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 0.000 180.000 Potential energy and its components Virtual-chain energies: EVDW= -1.854624E+01 WEIGHT= 1.352790E+00 (SC-SC) EVDW2= 2.387106E+01 WEIGHT= 1.593040E+00 (SC-p) EES= -7.520330E+00 WEIGHT= 8.010569E-01 (p-p) EVDWPP= -2.624923E+01 WEIGHT= 1.137100E-01 (p-p VDW) ESTR= 8.665144E-27 WEIGHT= 1.000000E+00 (stretching) EBE= 1.082023E+00 WEIGHT= 1.138730E+00 (bending) ESC= 9.168846E+01 WEIGHT= 1.625800E-01 (SC local) ETORS= 2.664535E-15 WEIGHT= 2.223965E+00 (torsional) ETORSD= -2.547586E+00 WEIGHT= 1.930120E+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) ECORR4= -4.501075E+00 WEIGHT= 5.672548E-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) EELLO= 2.197932E+01 WEIGHT= 1.970561E-01 (electrostatic-local) ETURN3= -1.258124E+00 WEIGHT= 2.073316E+00 (turns, 3rd order) ETURN4= 9.498513E+00 WEIGHT= 8.760064E-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= 2.264125E+01 (total) Initial: Kinetic energy 2.63515E+01 potential energy 2.26412E+01 total energy 4.89928E+01 maximum acceleration 9.59318E-01 Setup time 3.515625000000000E-002 acceleration/energy drift too large 5.52096223627373 30.2576481198290 split increased to 2 itime 776 itsplit 1 acceleration/energy drift too large 6.12996191669062 32.7489836221582 split increased to 2 itime 1557 itsplit 1 acceleration/energy drift too large 1.61312447719228 12.8203730755910 split increased to 2 itime 1558 itsplit 1 acceleration/energy drift too large 4.83988204146452 26.1575411467794 split increased to 2 itime 1882 itsplit 1 acceleration/energy drift too large 5.31757823843249 12.4132005220493 split increased to 2 itime 2744 itsplit 1 acceleration/energy drift too large 7.48441836177942 25.8427082755808 split increased to 2 itime 2746 itsplit 1 acceleration/energy drift too large 5.35377496364137 20.9663754072443 split increased to 2 itime 3003 itsplit 1 acceleration/energy drift too large 5.50794024693835 25.0973051653464 split increased to 2 itime 3683 itsplit 1 acceleration/energy drift too large 3.93695275049900 14.1563168146069 split increased to 2 itime 4070 itsplit 1 acceleration/energy drift too large 3.16855002137921 10.4425934720914 split increased to 2 itime 4336 itsplit 1 acceleration/energy drift too large 3.76534924891489 12.4403582429723 split increased to 2 itime 4387 itsplit 1 acceleration/energy drift too large 7.02374296836291 22.3132100132628 split increased to 2 itime 4920 itsplit 1 acceleration/energy drift too large 5.35765520601897 17.1331535005298 split increased to 2 itime 6240 itsplit 1 acceleration/energy drift too large 5.53265707247039 13.2880826398223 split increased to 2 itime 6938 itsplit 1 acceleration/energy drift too large 1.84195209388677 11.3077078270368 split increased to 2 itime 7633 itsplit 1 acceleration/energy drift too large 11.2547094213224 43.6487677599973 split increased to 2 itime 7655 itsplit 1 acceleration/energy drift too large 2.43312411510038 11.0394351026467 split increased to 2 itime 7656 itsplit 1 acceleration/energy drift too large 4.81803111291750 21.0032130702992 split increased to 2 itime 8920 itsplit 1 acceleration/energy drift too large 4.07939616361409 10.0790452176611 split increased to 2 itime 9380 itsplit 1 Velocities reset to random values, time 1999.80 acceleration/energy drift too large 6.66418420870744 21.5938845286491 split increased to 2 itime 10016 itsplit 1 acceleration/energy drift too large 3.68095200707226 15.5586218340265 split increased to 2 itime 10666 itsplit 1 acceleration/energy drift too large 5.90599793572996 13.0354665280818 split increased to 2 itime 11486 itsplit 1 acceleration/energy drift too large 10.9724591435648 74.4265540758012 split increased to 2 itime 14539 itsplit 1 acceleration/energy drift too large 2.71641283601661 12.1179379049655 split increased to 2 itime 14939 itsplit 1 Velocities reset to random values, time 3999.80 acceleration/energy drift too large 10.3473093872846 34.5543008831488 split increased to 2 itime 21143 itsplit 1 acceleration/energy drift too large 4.68050809807107 14.9223730931786 split increased to 2 itime 22069 itsplit 1 acceleration/energy drift too large 2.18059890033971 10.4944818570833 split increased to 2 itime 24403 itsplit 1 acceleration/energy drift too large 4.67257083293288 13.5113109246212 split increased to 2 itime 26612 itsplit 1 acceleration/energy drift too large 3.99957559021391 11.1625010410242 split increased to 2 itime 27854 itsplit 1 acceleration/energy drift too large 2.91621212795126 10.0823093572567 split increased to 2 itime 28931 itsplit 1 Velocities reset to random values, time 5999.80 acceleration/energy drift too large 4.42898215413087 13.4608010060474 split increased to 2 itime 30695 itsplit 1 acceleration/energy drift too large 6.94379103724230 12.6426713865156 split increased to 2 itime 31253 itsplit 1 acceleration/energy drift too large 4.62747477734365 11.5083593947958 split increased to 2 itime 34085 itsplit 1 acceleration/energy drift too large 4.68897141839130 13.8326552337759 split increased to 2 itime 35096 itsplit 1 acceleration/energy drift too large 5.97103225143252 16.8958878466461 split increased to 2 itime 36427 itsplit 1 acceleration/energy drift too large 2.83361041343637 10.1870138704729 split increased to 2 itime 38962 itsplit 1 acceleration/energy drift too large 5.43761141917189 28.6215916436732 split increased to 2 itime 39573 itsplit 1 Velocities reset to random values, time 7999.80 acceleration/energy drift too large 6.71618202835124 21.8484426773590 split increased to 2 itime 40048 itsplit 1 acceleration/energy drift too large 4.78839206313862 11.3186039976041 split increased to 2 itime 44667 itsplit 1 acceleration/energy drift too large 5.61549338972115 13.7712955586614 split increased to 2 itime 45584 itsplit 1 acceleration/energy drift too large 4.88112923518931 18.1839033671836 split increased to 2 itime 47542 itsplit 1 acceleration/energy drift too large 4.18508498426990 12.0984587147884 split increased to 2 itime 49978 itsplit 1 Velocities reset to random values, time 9999.80 acceleration/energy drift too large 4.75712658213339 12.8868383152177 split increased to 2 itime 53072 itsplit 1 acceleration/energy drift too large 3.47876306053008 13.5970323416962 split increased to 2 itime 53659 itsplit 1 acceleration/energy drift too large 12.5497073475896 59.5476242197771 split increased to 2 itime 54295 itsplit 1 acceleration/energy drift too large 2.79298033614550 14.6471800667417 split increased to 2 itime 55902 itsplit 1 acceleration/energy drift too large 5.69793261864804 29.8524758090115 split increased to 2 itime 56302 itsplit 1 acceleration/energy drift too large 3.99009589011978 11.5529703605789 split increased to 2 itime 56569 itsplit 1 acceleration/energy drift too large 10.3352019178341 47.4155341563090 split increased to 2 itime 57296 itsplit 1 acceleration/energy drift too large 5.20266465897687 25.8988823584993 split increased to 2 itime 57497 itsplit 1 acceleration/energy drift too large 4.11983845869502 12.3783760780201 split increased to 2 itime 59062 itsplit 1 acceleration/energy drift too large 11.9920958913642 50.6698470165182 split increased to 2 itime 59118 itsplit 1 acceleration/energy drift too large 3.61921495016199 21.0327786523077 split increased to 4 itime 59118 itsplit 1 acceleration/energy drift too large 3.79669885939645 27.9339931572120 split increased to 2 itime 59398 itsplit 1 acceleration/energy drift too large 2.77673368418901 15.6216150622078 split increased to 2 itime 59734 itsplit 1 Velocities reset to random values, time 11999.80 acceleration/energy drift too large 11.6977569997741 63.2873247084235 split increased to 2 itime 61205 itsplit 1 acceleration/energy drift too large 2.46975302483821 11.7868981408189 split increased to 4 itime 61205 itsplit 2 acceleration/energy drift too large 4.53441825631752 10.9190885782135 split increased to 2 itime 61359 itsplit 1 acceleration/energy drift too large 4.86699382584374 17.0301858457051 split increased to 2 itime 61727 itsplit 1 acceleration/energy drift too large 9.80988749733368 42.3732888734135 split increased to 2 itime 62697 itsplit 1 acceleration/energy drift too large 7.85116578210938 35.9930639017263 split increased to 2 itime 66455 itsplit 1 acceleration/energy drift too large 4.60912609144356 19.3357209928814 split increased to 2 itime 69220 itsplit 1 Velocities reset to random values, time 13999.80 acceleration/energy drift too large 4.55975676190419 24.4710192583568 split increased to 2 itime 70260 itsplit 1 acceleration/energy drift too large 7.80846468417423 40.3800904563876 split increased to 2 itime 70553 itsplit 1 acceleration/energy drift too large 3.64034174015583 11.1920434422640 split increased to 2 itime 70723 itsplit 1 acceleration/energy drift too large 6.41647323325635 17.9807285521450 split increased to 2 itime 73456 itsplit 1 acceleration/energy drift too large 5.47215788047627 12.4059118011065 split increased to 2 itime 75099 itsplit 1 acceleration/energy drift too large 4.51710859123275 27.8246337959767 split increased to 2 itime 76406 itsplit 1 acceleration/energy drift too large 4.73984297887243 14.9194988064925 split increased to 2 itime 76872 itsplit 1 acceleration/energy drift too large 6.00920853395200 16.1779705288285 split increased to 2 itime 77735 itsplit 1 acceleration/energy drift too large 5.99517005323580 13.5412080404750 split increased to 2 itime 78579 itsplit 1 acceleration/energy drift too large 4.09979171532423 11.1189570526687 split increased to 2 itime 78581 itsplit 1 acceleration/energy drift too large 4.60921688688787 14.6775966561977 split increased to 2 itime 78740 itsplit 1 acceleration/energy drift too large 3.73747665057647 11.0307445827144 split increased to 2 itime 78959 itsplit 1 acceleration/energy drift too large 5.65573169060239 18.0894782004693 split increased to 2 itime 79329 itsplit 1 acceleration/energy drift too large 2.79813940370635 11.3110696771280 split increased to 2 itime 79740 itsplit 1 acceleration/energy drift too large 6.86540355807712 32.0187502316872 split increased to 2 itime 79913 itsplit 1 Velocities reset to random values, time 15999.80 acceleration/energy drift too large 7.16413888935177 19.9345951368944 split increased to 2 itime 81293 itsplit 1 acceleration/energy drift too large 5.27812212634208 10.2693135846209 split increased to 2 itime 82876 itsplit 1 acceleration/energy drift too large 11.9363698049352 59.3189559290204 split increased to 2 itime 83141 itsplit 1 acceleration/energy drift too large 6.14705387814686 11.0648999977016 split increased to 2 itime 85055 itsplit 1 acceleration/energy drift too large 3.52652014997376 12.1125084506798 split increased to 2 itime 88885 itsplit 1 acceleration/energy drift too large 3.31124587517360 27.8877432233392 split increased to 2 itime 89949 itsplit 1 Velocities reset to random values, time 17999.80 acceleration/energy drift too large 4.24485277081510 10.2516723831682 split increased to 2 itime 95709 itsplit 1 acceleration/energy drift too large 5.97480262204672 17.4683720416003 split increased to 2 itime 98117 itsplit 1 acceleration/energy drift too large 5.91600565384317 18.3171449176164 split increased to 2 itime 99745 itsplit 1 Velocities reset to random values, time 19999.80 REMD synchro at 100000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 35.4414062500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.00000 2 ACC 2 260.00000 1.00000 2 ACC 3 270.00000 0.00000 2 ACC 4 280.00000 0.66667 3 REMD scatter time= 3.906250000000000E-003 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 4.17934371249592 10.2087980556613 split increased to 2 itime 101423 itsplit 1 acceleration/energy drift too large 6.71902465393580 21.3954448227706 split increased to 2 itime 103088 itsplit 1 acceleration/energy drift too large 4.14212052145930 10.2477771121734 split increased to 2 itime 103265 itsplit 1 acceleration/energy drift too large 2.86270849799843 16.9928188701110 split increased to 2 itime 106414 itsplit 1 acceleration/energy drift too large 4.53177559730538 11.4104194143493 split increased to 2 itime 106443 itsplit 1 acceleration/energy drift too large 4.18378287308024 14.5005011242331 split increased to 2 itime 108779 itsplit 1 acceleration/energy drift too large 3.22598315055832 12.6610528117019 split increased to 2 itime 108794 itsplit 1 acceleration/energy drift too large 6.46842098075620 29.2446490055127 split increased to 2 itime 109179 itsplit 1 acceleration/energy drift too large 7.33198987418711 23.8784665864745 split increased to 2 itime 109588 itsplit 1 Velocities reset to random values, time 21999.80 acceleration/energy drift too large 4.07483092898370 15.2316275058643 split increased to 2 itime 110279 itsplit 1 acceleration/energy drift too large 3.64692400598470 10.6619934251008 split increased to 2 itime 111456 itsplit 1 acceleration/energy drift too large 3.85390369821382 11.3062549687424 split increased to 2 itime 111457 itsplit 1 acceleration/energy drift too large 2.65446013571373 11.8140462542025 split increased to 2 itime 111574 itsplit 1 acceleration/energy drift too large 9.77762972964267 38.7168616272138 split increased to 2 itime 111946 itsplit 1 acceleration/energy drift too large 4.06646189192008 12.7941443273696 split increased to 2 itime 112101 itsplit 1 acceleration/energy drift too large 2.30009977904337 14.5748776196732 split increased to 2 itime 112102 itsplit 1 acceleration/energy drift too large 3.11559314638457 12.3996567956483 split increased to 2 itime 112228 itsplit 1 acceleration/energy drift too large 6.42906592389302 20.5492049862529 split increased to 2 itime 112432 itsplit 1 acceleration/energy drift too large 5.05074993788673 19.5702738091324 split increased to 2 itime 115678 itsplit 1 acceleration/energy drift too large 4.73192607788806 11.6639262949098 split increased to 2 itime 118201 itsplit 1 acceleration/energy drift too large 9.82798207139148 44.0083892371179 split increased to 2 itime 119150 itsplit 1 Velocities reset to random values, time 23999.80 acceleration/energy drift too large 9.35182898270605 30.7529040551124 split increased to 2 itime 120084 itsplit 1 acceleration/energy drift too large 6.47454305264028 14.1597663554861 split increased to 2 itime 120767 itsplit 1 acceleration/energy drift too large 5.75121475895426 31.5126053812392 split increased to 2 itime 121530 itsplit 1 acceleration/energy drift too large 5.85269657458831 14.6075456348999 split increased to 2 itime 121942 itsplit 1 acceleration/energy drift too large 3.54090402384738 13.1407731639353 split increased to 2 itime 124371 itsplit 1 acceleration/energy drift too large 10.3331096918765 52.5133480143010 split increased to 2 itime 129714 itsplit 1 Velocities reset to random values, time 25999.80 acceleration/energy drift too large 6.69684407284877 25.0759133399658 split increased to 2 itime 131813 itsplit 1 acceleration/energy drift too large 4.38307762532523 18.1062353093105 split increased to 2 itime 132199 itsplit 1 acceleration/energy drift too large 5.29885510902833 38.0704093150957 split increased to 2 itime 132622 itsplit 1 acceleration/energy drift too large 2.85438260830311 18.7164314768521 split increased to 2 itime 133181 itsplit 1 acceleration/energy drift too large 10.5920897391894 70.2904279693642 split increased to 2 itime 135874 itsplit 1 acceleration/energy drift too large 7.46036615847225 32.6234626144527 split increased to 2 itime 137718 itsplit 1 acceleration/energy drift too large 1.31915869612610 11.2994888049436 split increased to 2 itime 138847 itsplit 1 acceleration/energy drift too large 6.86981840972510 16.3256220950550 split increased to 2 itime 139281 itsplit 1 acceleration/energy drift too large 6.86293127945009 34.8138590523399 split increased to 2 itime 139581 itsplit 1 acceleration/energy drift too large 9.12960252436226 51.9124205480618 split increased to 2 itime 139819 itsplit 1 Velocities reset to random values, time 27999.80 acceleration/energy drift too large 2.94586804262428 14.1306372950158 split increased to 2 itime 143428 itsplit 1 acceleration/energy drift too large 6.04696930269584 26.2326220057806 split increased to 2 itime 143768 itsplit 1 acceleration/energy drift too large 3.44034274144510 10.8241372684479 split increased to 2 itime 144553 itsplit 1 acceleration/energy drift too large 4.40005254877327 11.7661551075243 split increased to 2 itime 146748 itsplit 1 acceleration/energy drift too large 8.22483430917424 12.4598072810491 split increased to 2 itime 149088 itsplit 1 acceleration/energy drift too large 7.52857273732077 31.3343094644287 split increased to 2 itime 149360 itsplit 1 Velocities reset to random values, time 29999.80 acceleration/energy drift too large 4.69526830624144 15.9496877155323 split increased to 2 itime 150685 itsplit 1 acceleration/energy drift too large 4.89342691578421 16.2827823201418 split increased to 2 itime 153494 itsplit 1 acceleration/energy drift too large 10.1167166229062 46.4257434770403 split increased to 2 itime 158250 itsplit 1 Velocities reset to random values, time 31999.80 acceleration/energy drift too large 2.90266792832498 16.1653405369373 split increased to 2 itime 161880 itsplit 1 acceleration/energy drift too large 6.16955865188669 18.4227137691214 split increased to 2 itime 162403 itsplit 1 acceleration/energy drift too large 3.40339172296479 14.5641070801041 split increased to 2 itime 163702 itsplit 1 acceleration/energy drift too large 1.42116937979120 10.5515496250852 split increased to 2 itime 165091 itsplit 1 acceleration/energy drift too large 2.50032822556853 14.6682160146179 split increased to 2 itime 166460 itsplit 1 Velocities reset to random values, time 33999.80 acceleration/energy drift too large 11.2676088599452 55.0268225107134 split increased to 2 itime 170845 itsplit 1 acceleration/energy drift too large 10.0584492935131 48.1950278987103 split increased to 2 itime 173044 itsplit 1 acceleration/energy drift too large 4.06800375548260 11.4104907706019 split increased to 2 itime 173300 itsplit 1 acceleration/energy drift too large 4.23811732793871 13.8587056078574 split increased to 2 itime 174142 itsplit 1 acceleration/energy drift too large 5.98240632587128 12.1728422710291 split increased to 2 itime 175337 itsplit 1 acceleration/energy drift too large 12.4001917299860 55.7579610310665 split increased to 2 itime 175903 itsplit 1 acceleration/energy drift too large 13.7138109000118 94.4108045050905 split increased to 2 itime 176224 itsplit 1 acceleration/energy drift too large 7.42152496537740 22.6618547705327 split increased to 2 itime 177374 itsplit 1 acceleration/energy drift too large 3.39518157926419 22.0998780473279 split increased to 2 itime 178172 itsplit 1 Velocities reset to random values, time 35999.80 acceleration/energy drift too large 4.17087543730249 19.1089099539533 split increased to 2 itime 182982 itsplit 1 acceleration/energy drift too large 2.41383969428954 12.2915628180420 split increased to 2 itime 184614 itsplit 1 acceleration/energy drift too large 11.7026346117434 50.7215076469975 split increased to 2 itime 186959 itsplit 1 acceleration/energy drift too large 3.35109011360501 20.1971093192822 split increased to 4 itime 186959 itsplit 1 acceleration/energy drift too large 7.74370998880844 30.1808904020168 split increased to 2 itime 187322 itsplit 1 acceleration/energy drift too large 5.83905188213531 15.1514408498309 split increased to 2 itime 189748 itsplit 1 acceleration/energy drift too large 4.18612495616765 13.3494170031651 split increased to 2 itime 189829 itsplit 1 Velocities reset to random values, time 37999.80 acceleration/energy drift too large 5.65450971213563 16.0492679051627 split increased to 2 itime 190385 itsplit 1 acceleration/energy drift too large 5.99788572869562 14.8470084380186 split increased to 2 itime 192152 itsplit 1 acceleration/energy drift too large 2.42266985844801 10.1890606959296 split increased to 2 itime 195046 itsplit 1 acceleration/energy drift too large 3.77678937362833 10.6782321260063 split increased to 2 itime 195522 itsplit 1 acceleration/energy drift too large 4.21858966366682 22.0878413973506 split increased to 2 itime 195622 itsplit 1 acceleration/energy drift too large 2.86907243915045 20.5047036681515 split increased to 2 itime 199601 itsplit 1 Velocities reset to random values, time 39999.80 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 71.1054687500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.25000 4 ACC 2 260.00000 0.75000 4 ACC 3 270.00000 0.25000 4 ACC 4 280.00000 0.60000 5 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 2.16881736150626 11.6211029017173 split increased to 2 itime 202587 itsplit 1 acceleration/energy drift too large 8.22320456541727 30.3705855961487 split increased to 2 itime 202883 itsplit 1 acceleration/energy drift too large 10.2449186576237 52.4739186173176 split increased to 2 itime 204780 itsplit 1 acceleration/energy drift too large 5.70024482129038 17.1856329871537 split increased to 2 itime 205830 itsplit 1 acceleration/energy drift too large 7.27900715160537 22.2819930132078 split increased to 2 itime 206065 itsplit 1 acceleration/energy drift too large 2.51285686180645 11.8421875094489 split increased to 2 itime 206720 itsplit 1 acceleration/energy drift too large 6.42747083441139 13.2041832820959 split increased to 2 itime 209143 itsplit 1 Velocities reset to random values, time 41999.80 acceleration/energy drift too large 10.9123416961225 46.5114458906699 split increased to 2 itime 213048 itsplit 1 acceleration/energy drift too large 6.60350217622471 12.8985249881525 split increased to 2 itime 213851 itsplit 1 acceleration/energy drift too large 5.36866243458460 15.2021030104828 split increased to 2 itime 214783 itsplit 1 acceleration/energy drift too large 6.54435622895922 12.2051670102381 split increased to 2 itime 215508 itsplit 1 acceleration/energy drift too large 6.32008944314661 21.0544655287285 split increased to 2 itime 219089 itsplit 1 Velocities reset to random values, time 43999.80 acceleration/energy drift too large 5.22890361539869 20.7056821001058 split increased to 2 itime 222371 itsplit 1 acceleration/energy drift too large 5.59391136942500 11.4500798593686 split increased to 2 itime 223478 itsplit 1 acceleration/energy drift too large 5.77150787771130 24.8518616086383 split increased to 2 itime 229175 itsplit 1 Velocities reset to random values, time 45999.80 acceleration/energy drift too large 5.73737565072782 19.1876737706425 split increased to 2 itime 230764 itsplit 1 acceleration/energy drift too large 5.29020896341819 19.9748904882164 split increased to 2 itime 234022 itsplit 1 acceleration/energy drift too large 4.33372838253363 18.4218149172096 split increased to 2 itime 234755 itsplit 1 acceleration/energy drift too large 5.19378510366194 17.4459855825311 split increased to 2 itime 236382 itsplit 1 acceleration/energy drift too large 6.88495807912893 33.0908934405284 split increased to 2 itime 237714 itsplit 1 acceleration/energy drift too large 2.62257468480003 12.4786925257212 split increased to 2 itime 237747 itsplit 1 acceleration/energy drift too large 7.38515821781302 26.9964527222263 split increased to 2 itime 239289 itsplit 1 Velocities reset to random values, time 47999.80 acceleration/energy drift too large 3.87346544198130 10.7184631294462 split increased to 2 itime 244002 itsplit 1 acceleration/energy drift too large 7.19782539757248 23.1604823482505 split increased to 2 itime 245186 itsplit 1 acceleration/energy drift too large 2.63927590317688 11.2769628510729 split increased to 2 itime 246299 itsplit 1 acceleration/energy drift too large 3.95993347856653 12.9941278037519 split increased to 2 itime 246884 itsplit 1 acceleration/energy drift too large 3.75138061314166 16.1523068508057 split increased to 2 itime 247147 itsplit 1 Velocities reset to random values, time 49999.80 acceleration/energy drift too large 2.41716028123349 11.9615216315768 split increased to 2 itime 250027 itsplit 1 acceleration/energy drift too large 5.61038686950059 19.2189311434819 split increased to 2 itime 252540 itsplit 1 acceleration/energy drift too large 10.7608195134490 54.1508956589706 split increased to 2 itime 253537 itsplit 1 acceleration/energy drift too large 5.35074089279080 16.5659967269322 split increased to 2 itime 253965 itsplit 1 acceleration/energy drift too large 4.32146540995298 11.1574002315605 split increased to 2 itime 255145 itsplit 1 acceleration/energy drift too large 7.08881474942714 21.9528411572390 split increased to 2 itime 257775 itsplit 1 Velocities reset to random values, time 51999.80 acceleration/energy drift too large 10.1408200722849 50.3267262746123 split increased to 2 itime 262272 itsplit 1 acceleration/energy drift too large 14.0801114406264 80.7757625408016 split increased to 2 itime 264245 itsplit 1 acceleration/energy drift too large 8.27643433714730 30.0496912570776 split increased to 2 itime 264746 itsplit 1 acceleration/energy drift too large 7.70912445419297 23.8755892757933 split increased to 2 itime 265529 itsplit 1 acceleration/energy drift too large 2.58366349253077 14.2106649628383 split increased to 2 itime 266377 itsplit 1 acceleration/energy drift too large 2.54844966095662 10.0312605383654 split increased to 2 itime 266378 itsplit 1 acceleration/energy drift too large 1.87200382710572 15.9691862763909 split increased to 2 itime 266550 itsplit 1 acceleration/energy drift too large 2.11944822971283 10.5344238021568 split increased to 2 itime 267413 itsplit 1 acceleration/energy drift too large 6.06534504237479 25.1621696006685 split increased to 2 itime 267770 itsplit 1 Velocities reset to random values, time 53999.80 acceleration/energy drift too large 2.47015319053648 14.2916974625748 split increased to 2 itime 270434 itsplit 1 acceleration/energy drift too large 5.98505566824517 15.4224749479059 split increased to 2 itime 271295 itsplit 1 acceleration/energy drift too large 6.80062035254884 30.7055153673426 split increased to 2 itime 271631 itsplit 1 acceleration/energy drift too large 4.31912564232714 11.1872069912410 split increased to 2 itime 271709 itsplit 1 Velocities reset to random values, time 55999.80 acceleration/energy drift too large 8.09330085807051 31.5790050396434 split increased to 2 itime 280504 itsplit 1 acceleration/energy drift too large 5.26339357777589 13.1359035985485 split increased to 2 itime 282028 itsplit 1 acceleration/energy drift too large 6.17033536925067 24.2433112778017 split increased to 2 itime 284418 itsplit 1 acceleration/energy drift too large 3.81914782313567 11.1219668578769 split increased to 2 itime 286804 itsplit 1 acceleration/energy drift too large 8.17560121596226 29.4655118725900 split increased to 2 itime 288581 itsplit 1 acceleration/energy drift too large 6.22086484098395 17.5779309578201 split increased to 2 itime 289035 itsplit 1 Velocities reset to random values, time 57999.80 acceleration/energy drift too large 5.27400121713009 11.4004243729492 split increased to 2 itime 290508 itsplit 1 acceleration/energy drift too large 11.9734582487957 78.0774137095788 split increased to 2 itime 293754 itsplit 1 acceleration/energy drift too large 3.52608872562150 28.3326988505369 split increased to 2 itime 293892 itsplit 1 acceleration/energy drift too large 2.10024895500591 15.0839684126750 split increased to 2 itime 299951 itsplit 1 Velocities reset to random values, time 59999.80 REMD synchro at 300000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 106.812500000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 7.812500000000000E-003 NREP 16 ACC 1 250.00000 0.16667 6 ACC 2 260.00000 0.66667 6 ACC 3 270.00000 0.16667 6 ACC 4 280.00000 0.72727 11 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 6.49996232559160 25.4805404481882 split increased to 2 itime 300131 itsplit 1 acceleration/energy drift too large 2.58006204880175 15.8783624241283 split increased to 2 itime 301505 itsplit 1 acceleration/energy drift too large 4.21970039382783 17.7665607199592 split increased to 2 itime 301794 itsplit 1 acceleration/energy drift too large 9.91588982907668 43.5430754465092 split increased to 2 itime 304322 itsplit 1 acceleration/energy drift too large 10.4692840581279 61.6454238861307 split increased to 2 itime 306415 itsplit 1 Velocities reset to random values, time 61999.80 acceleration/energy drift too large 5.26443143493143 11.4144139693146 split increased to 2 itime 311248 itsplit 1 acceleration/energy drift too large 4.76036100696084 20.7117609402572 split increased to 2 itime 311992 itsplit 1 acceleration/energy drift too large 3.16872410883438 18.6281690348853 split increased to 2 itime 314584 itsplit 1 acceleration/energy drift too large 5.83530582996696 22.5895132763382 split increased to 2 itime 314610 itsplit 1 acceleration/energy drift too large 6.17925344863328 19.1739389932938 split increased to 2 itime 319114 itsplit 1 acceleration/energy drift too large 4.30612352097854 10.2084841756287 split increased to 2 itime 319277 itsplit 1 Velocities reset to random values, time 63999.80 acceleration/energy drift too large 5.82909386848884 18.1396752863141 split increased to 2 itime 323272 itsplit 1 acceleration/energy drift too large 4.99594290967216 15.2612715869497 split increased to 2 itime 325276 itsplit 1 acceleration/energy drift too large 3.80274993500041 11.2636525275173 split increased to 2 itime 325768 itsplit 1 acceleration/energy drift too large 8.65670454357624 34.8542033024505 split increased to 2 itime 328800 itsplit 1 Velocities reset to random values, time 65999.80 acceleration/energy drift too large 12.3702744101952 67.9440822598173 split increased to 2 itime 331001 itsplit 1 acceleration/energy drift too large 4.96885932975669 27.3993910150084 split increased to 2 itime 333828 itsplit 1 acceleration/energy drift too large 6.73512206117244 23.4156513612148 split increased to 2 itime 336672 itsplit 1 acceleration/energy drift too large 4.67410275651991 14.1780830062519 split increased to 2 itime 337494 itsplit 1 Velocities reset to random values, time 67999.80 acceleration/energy drift too large 4.38341967987895 12.3387664462395 split increased to 2 itime 341368 itsplit 1 acceleration/energy drift too large 4.95965441431178 11.2019310790003 split increased to 2 itime 341910 itsplit 1 acceleration/energy drift too large 2.81631279124594 19.6629560425064 split increased to 2 itime 342369 itsplit 1 acceleration/energy drift too large 5.30805689722811 15.6354540228692 split increased to 2 itime 344075 itsplit 1 acceleration/energy drift too large 5.93163421689138 24.1072961118975 split increased to 2 itime 345559 itsplit 1 acceleration/energy drift too large 6.67789576272149 18.6167707770070 split increased to 2 itime 346672 itsplit 1 acceleration/energy drift too large 7.01407403587426 16.3185714414258 split increased to 2 itime 346739 itsplit 1 acceleration/energy drift too large 4.90144927917411 24.8732091506905 split increased to 2 itime 347823 itsplit 1 acceleration/energy drift too large 5.03381894235578 19.6452821994381 split increased to 2 itime 349489 itsplit 1 acceleration/energy drift too large 11.7242682304727 63.0212313293702 split increased to 2 itime 349699 itsplit 1 Velocities reset to random values, time 69999.80 acceleration/energy drift too large 5.09267080756254 12.6311631096094 split increased to 2 itime 351743 itsplit 1 acceleration/energy drift too large 5.75520505765500 19.8677370147375 split increased to 2 itime 351847 itsplit 1 acceleration/energy drift too large 6.67264568992455 19.3641394827380 split increased to 2 itime 352607 itsplit 1 acceleration/energy drift too large 4.70543836290285 15.5865450958695 split increased to 2 itime 356566 itsplit 1 acceleration/energy drift too large 2.76904349113884 15.5059143758396 split increased to 2 itime 357504 itsplit 1 Velocities reset to random values, time 71999.80 acceleration/energy drift too large 7.15927735907959 23.2172286203546 split increased to 2 itime 368736 itsplit 1 Velocities reset to random values, time 73999.80 acceleration/energy drift too large 7.11357282846481 23.9751576451092 split increased to 2 itime 372296 itsplit 1 acceleration/energy drift too large 2.99372684187043 17.8227875423887 split increased to 2 itime 373982 itsplit 1 acceleration/energy drift too large 5.01726181115793 18.8320778666683 split increased to 2 itime 374959 itsplit 1 acceleration/energy drift too large 10.8331375174575 54.7614933355484 split increased to 2 itime 375032 itsplit 1 acceleration/energy drift too large 3.29180885859479 15.5657861488734 split increased to 2 itime 376099 itsplit 1 acceleration/energy drift too large 4.59393117629835 25.0601642367421 split increased to 2 itime 376148 itsplit 1 acceleration/energy drift too large 2.23638715991377 10.1257347974241 split increased to 2 itime 376149 itsplit 1 acceleration/energy drift too large 2.72289067936150 11.0882209082805 split increased to 2 itime 376992 itsplit 1 acceleration/energy drift too large 9.71751733286233 40.5344471258466 split increased to 2 itime 377745 itsplit 1 Velocities reset to random values, time 75999.80 acceleration/energy drift too large 6.66208714851058 15.8383538582103 split increased to 2 itime 382003 itsplit 1 acceleration/energy drift too large 2.94255366526444 11.7408896378324 split increased to 2 itime 387881 itsplit 1 acceleration/energy drift too large 6.57082299145938 26.2002495514376 split increased to 2 itime 387883 itsplit 1 acceleration/energy drift too large 6.41286248333091 21.0533394584010 split increased to 2 itime 388315 itsplit 1 acceleration/energy drift too large 4.43574296880089 11.5619235106307 split increased to 2 itime 388636 itsplit 1 acceleration/energy drift too large 8.94717810480495 35.7816405596013 split increased to 2 itime 389244 itsplit 1 acceleration/energy drift too large 3.19731217535774 12.3895544638850 split increased to 2 itime 389245 itsplit 1 Velocities reset to random values, time 77999.80 acceleration/energy drift too large 6.67884029721190 23.6700301964307 split increased to 2 itime 390343 itsplit 1 acceleration/energy drift too large 5.80187243579720 20.1981262201935 split increased to 2 itime 393655 itsplit 1 acceleration/energy drift too large 6.12152284092122 22.0941501063336 split increased to 2 itime 393734 itsplit 1 acceleration/energy drift too large 3.42770997438472 25.3781643568897 split increased to 2 itime 394638 itsplit 1 acceleration/energy drift too large 1.30367113074551 10.3210786960360 split increased to 2 itime 397840 itsplit 1 acceleration/energy drift too large 7.59151736257134 26.6280567997637 split increased to 2 itime 398974 itsplit 1 Velocities reset to random values, time 79999.80 REMD synchro at 400000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 142.480468750000 0.000000000000000E+000 REMD writing rst time= 7.812500000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.37500 8 ACC 2 260.00000 0.50000 8 ACC 3 270.00000 0.12500 8 ACC 4 280.00000 0.75000 16 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 5.32493170788472 29.0273560614869 split increased to 2 itime 400525 itsplit 1 acceleration/energy drift too large 4.46714535146728 12.0739543456654 split increased to 2 itime 400675 itsplit 1 acceleration/energy drift too large 2.83861688858299 16.9042719057586 split increased to 2 itime 401880 itsplit 1 acceleration/energy drift too large 2.72783328127732 18.4961231729049 split increased to 2 itime 402689 itsplit 1 acceleration/energy drift too large 2.87792931319310 12.5384142559374 split increased to 2 itime 402996 itsplit 1 acceleration/energy drift too large 10.2045431477155 44.1786058470144 split increased to 2 itime 403949 itsplit 1 acceleration/energy drift too large 5.12755122441736 28.3412063709133 split increased to 2 itime 404230 itsplit 1 acceleration/energy drift too large 4.93539820867640 14.8646700631729 split increased to 2 itime 404745 itsplit 1 acceleration/energy drift too large 2.26380006107873 11.4113934103430 split increased to 2 itime 406020 itsplit 1 acceleration/energy drift too large 2.03481141539749 12.5825513081388 split increased to 2 itime 407983 itsplit 1 acceleration/energy drift too large 3.45294110899470 18.8113934159324 split increased to 2 itime 408029 itsplit 1 Velocities reset to random values, time 81999.80 acceleration/energy drift too large 2.67253406127380 24.0210422458926 split increased to 2 itime 413810 itsplit 1 acceleration/energy drift too large 10.2153655598504 40.2354588978436 split increased to 2 itime 414933 itsplit 1 acceleration/energy drift too large 2.90457257441889 17.0862959784272 split increased to 2 itime 415957 itsplit 1 acceleration/energy drift too large 3.50552082213194 13.1964980853214 split increased to 2 itime 416727 itsplit 1 acceleration/energy drift too large 9.09933566753670 38.5786861541891 split increased to 2 itime 417681 itsplit 1 Velocities reset to random values, time 83999.80 acceleration/energy drift too large 2.52569745759244 12.2162956891196 split increased to 2 itime 421928 itsplit 1 acceleration/energy drift too large 5.97599437511640 21.6916512321359 split increased to 2 itime 422780 itsplit 1 acceleration/energy drift too large 2.93863228809361 16.8537947732041 split increased to 2 itime 422941 itsplit 1 acceleration/energy drift too large 2.93453683405904 15.3323143382362 split increased to 2 itime 423131 itsplit 1 acceleration/energy drift too large 2.31931728762659 12.5637825433506 split increased to 2 itime 423187 itsplit 1 acceleration/energy drift too large 4.10046716656242 12.5943568909533 split increased to 2 itime 425255 itsplit 1 acceleration/energy drift too large 2.42342886407603 12.7312638629128 split increased to 2 itime 425865 itsplit 1 acceleration/energy drift too large 6.87487825345447 19.6560086206610 split increased to 2 itime 426401 itsplit 1 acceleration/energy drift too large 7.58162641443428 28.3890728282636 split increased to 2 itime 427856 itsplit 1 Velocities reset to random values, time 85999.80 acceleration/energy drift too large 5.23436279590845 13.2659959282567 split increased to 2 itime 430146 itsplit 1 acceleration/energy drift too large 2.57092937493091 16.9506897266982 split increased to 2 itime 430248 itsplit 1 acceleration/energy drift too large 6.85989085558364 21.9655316769294 split increased to 2 itime 434731 itsplit 1 acceleration/energy drift too large 3.35864697559107 24.3445385247188 split increased to 2 itime 436206 itsplit 1 acceleration/energy drift too large 2.93649920762540 14.9837967030107 split increased to 2 itime 438271 itsplit 1 Velocities reset to random values, time 87999.80 acceleration/energy drift too large 11.9839476543948 45.5988815114562 split increased to 2 itime 443145 itsplit 1 acceleration/energy drift too large 4.75610599949915 10.2239474142417 split increased to 2 itime 443458 itsplit 1 acceleration/energy drift too large 6.91685859740854 25.5013553977978 split increased to 2 itime 444651 itsplit 1 acceleration/energy drift too large 4.40182820866005 11.4282118050382 split increased to 2 itime 444709 itsplit 1 acceleration/energy drift too large 4.89313263112850 24.3588451086808 split increased to 2 itime 445068 itsplit 1 acceleration/energy drift too large 2.10285917866903 10.6266819576768 split increased to 2 itime 445981 itsplit 1 acceleration/energy drift too large 2.03275188080230 12.3292723321576 split increased to 2 itime 446997 itsplit 1 acceleration/energy drift too large 3.58241644230275 14.1628557835081 split increased to 2 itime 447329 itsplit 1 acceleration/energy drift too large 7.53431730217662 27.6606453385028 split increased to 2 itime 447544 itsplit 1 acceleration/energy drift too large 5.01202671082395 12.7748084773939 split increased to 2 itime 449720 itsplit 1 Velocities reset to random values, time 89999.80 acceleration/energy drift too large 9.11980813756612 40.1106668707255 split increased to 2 itime 457136 itsplit 1 acceleration/energy drift too large 4.15511697559627 11.2763140537899 split increased to 2 itime 457997 itsplit 1 acceleration/energy drift too large 5.44256048797883 10.3897340637927 split increased to 2 itime 459519 itsplit 1 Velocities reset to random values, time 91999.80 acceleration/energy drift too large 5.86532861379937 21.5017840644272 split increased to 2 itime 461736 itsplit 1 acceleration/energy drift too large 11.5841062442136 67.8849373198122 split increased to 2 itime 463081 itsplit 1 acceleration/energy drift too large 8.60093452310442 27.6138425515302 split increased to 2 itime 467825 itsplit 1 acceleration/energy drift too large 3.83122319363030 12.5094109597700 split increased to 2 itime 468373 itsplit 1 acceleration/energy drift too large 4.10344973966051 25.1696738097453 split increased to 2 itime 468981 itsplit 1 acceleration/energy drift too large 6.28292584349362 19.4935601087376 split increased to 2 itime 469650 itsplit 1 Velocities reset to random values, time 93999.80 acceleration/energy drift too large 4.77455905647420 15.3055689234106 split increased to 2 itime 470340 itsplit 1 acceleration/energy drift too large 10.0559569690840 44.2380164314920 split increased to 2 itime 470858 itsplit 1 acceleration/energy drift too large 2.72860411809443 10.9077396171635 split increased to 2 itime 470859 itsplit 1 acceleration/energy drift too large 5.88070012312465 20.3823667897915 split increased to 2 itime 470901 itsplit 1 acceleration/energy drift too large 4.90262160587327 29.4009004277612 split increased to 2 itime 472409 itsplit 1 acceleration/energy drift too large 7.90320804156566 29.5495966188750 split increased to 2 itime 475468 itsplit 1 Velocities reset to random values, time 95999.80 acceleration/energy drift too large 2.06711437896088 11.4512419344409 split increased to 2 itime 481452 itsplit 1 acceleration/energy drift too large 3.79051786105195 10.9275676106106 split increased to 2 itime 481501 itsplit 1 acceleration/energy drift too large 3.37891418350268 11.9266618198760 split increased to 2 itime 482212 itsplit 1 acceleration/energy drift too large 4.82979694178335 10.7125498060470 split increased to 2 itime 482618 itsplit 1 acceleration/energy drift too large 3.41589362275692 14.5025730813520 split increased to 2 itime 484880 itsplit 1 Velocities reset to random values, time 97999.80 acceleration/energy drift too large 9.85024167101188 47.1476124144211 split increased to 2 itime 493106 itsplit 1 acceleration/energy drift too large 3.42819885516005 30.4138720725235 split increased to 2 itime 498140 itsplit 1 acceleration/energy drift too large 5.37336121855919 12.1381874767450 split increased to 2 itime 498593 itsplit 1 acceleration/energy drift too large 8.35391326976259 26.9161430000085 split increased to 2 itime 498722 itsplit 1 Velocities reset to random values, time 99999.80 REMD synchro at 500000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 178.164062500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.30000 10 ACC 2 260.00000 0.40000 10 ACC 3 270.00000 0.10000 10 ACC 4 280.00000 0.79167 24 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 6.13650507562149 21.7613101487031 split increased to 2 itime 502474 itsplit 1 acceleration/energy drift too large 3.41254129436965 13.7786724631385 split increased to 2 itime 505274 itsplit 1 Velocities reset to random values, time 101999.80 acceleration/energy drift too large 10.2550715509833 51.8026501815320 split increased to 2 itime 511823 itsplit 1 acceleration/energy drift too large 10.4300195773746 45.4167559931097 split increased to 2 itime 513861 itsplit 1 acceleration/energy drift too large 3.91348312636596 24.8358250138375 split increased to 4 itime 513861 itsplit 1 acceleration/energy drift too large 5.64311570312450 15.0131455123082 split increased to 2 itime 514297 itsplit 1 acceleration/energy drift too large 1.42268073126194 13.7426344402459 split increased to 2 itime 514406 itsplit 1 acceleration/energy drift too large 5.91366708149794 13.3470197340095 split increased to 2 itime 514506 itsplit 1 acceleration/energy drift too large 8.89187799160198 28.6465325002970 split increased to 2 itime 514678 itsplit 1 acceleration/energy drift too large 2.57052796504428 13.3005239189833 split increased to 4 itime 514678 itsplit 1 acceleration/energy drift too large 4.35848451439378 11.4731453503445 split increased to 2 itime 516020 itsplit 1 acceleration/energy drift too large 3.50507996194288 12.0351373786745 split increased to 2 itime 516909 itsplit 1 acceleration/energy drift too large 4.48797751992146 24.6332833515170 split increased to 2 itime 517113 itsplit 1 acceleration/energy drift too large 3.72529623839987 10.5462745109289 split increased to 2 itime 517488 itsplit 1 acceleration/energy drift too large 3.37235072508537 11.4515723456415 split increased to 2 itime 517575 itsplit 1 Velocities reset to random values, time 103999.80 acceleration/energy drift too large 5.57216516981162 31.7556654926238 split increased to 2 itime 521577 itsplit 1 acceleration/energy drift too large 3.78213921917849 16.0139356873618 split increased to 2 itime 521693 itsplit 1 acceleration/energy drift too large 6.79103354346967 10.9484625608204 split increased to 2 itime 521736 itsplit 1 acceleration/energy drift too large 9.13908059108645 34.8535046616486 split increased to 2 itime 524292 itsplit 1 acceleration/energy drift too large 6.87972100488863 19.0796552139991 split increased to 2 itime 524621 itsplit 1 acceleration/energy drift too large 7.13395894349088 19.2147820884866 split increased to 2 itime 525776 itsplit 1 acceleration/energy drift too large 4.25521386666944 11.0712111276330 split increased to 2 itime 526217 itsplit 1 Velocities reset to random values, time 105999.80 acceleration/energy drift too large 5.70056831351558 14.2155200455811 split increased to 2 itime 531892 itsplit 1 acceleration/energy drift too large 4.96324960977166 19.2271794245826 split increased to 2 itime 533706 itsplit 1 acceleration/energy drift too large 4.44930692359676 10.0207095389912 split increased to 2 itime 533994 itsplit 1 acceleration/energy drift too large 12.5729967050467 74.0549996172125 split increased to 2 itime 538959 itsplit 1 Velocities reset to random values, time 107999.80 acceleration/energy drift too large 2.67982397950877 13.5410873862349 split increased to 2 itime 540436 itsplit 1 acceleration/energy drift too large 4.45346156053157 11.0152357347393 split increased to 2 itime 541858 itsplit 1 acceleration/energy drift too large 6.15461266807888 25.5648716546203 split increased to 2 itime 544403 itsplit 1 acceleration/energy drift too large 4.67329952007614 18.7675843450349 split increased to 2 itime 545293 itsplit 1 acceleration/energy drift too large 6.09508000329448 11.4371657718246 split increased to 2 itime 545721 itsplit 1 acceleration/energy drift too large 4.89598254926829 15.7158116129413 split increased to 2 itime 546908 itsplit 1 acceleration/energy drift too large 6.65521607753979 29.6040425398555 split increased to 2 itime 547856 itsplit 1 acceleration/energy drift too large 2.88047482560459 11.8288673762495 split increased to 2 itime 548084 itsplit 1 Velocities reset to random values, time 109999.80 acceleration/energy drift too large 4.54724327519890 10.7228710057252 split increased to 2 itime 551092 itsplit 1 acceleration/energy drift too large 3.35500166435063 29.4102209520937 split increased to 2 itime 551279 itsplit 1 acceleration/energy drift too large 13.7047946558257 72.4703531295341 split increased to 2 itime 551722 itsplit 1 acceleration/energy drift too large 2.92703728261359 13.8839061114102 split increased to 4 itime 551722 itsplit 2 acceleration/energy drift too large 10.3979824683532 52.6634517758608 split increased to 2 itime 551950 itsplit 1 acceleration/energy drift too large 12.4870909637965 64.9501480684714 split increased to 2 itime 555414 itsplit 1 acceleration/energy drift too large 7.08737472491506 23.8147139214870 split increased to 2 itime 555524 itsplit 1 acceleration/energy drift too large 10.8573908944145 57.8048434184198 split increased to 2 itime 555854 itsplit 1 acceleration/energy drift too large 6.35280827471664 18.4437481779184 split increased to 2 itime 556668 itsplit 1 Velocities reset to random values, time 111999.80 acceleration/energy drift too large 6.28339125295257 17.4493982665097 split increased to 2 itime 560320 itsplit 1 acceleration/energy drift too large 2.45579031049088 14.0841964901882 split increased to 2 itime 563730 itsplit 1 acceleration/energy drift too large 2.20984758353291 13.0048779452826 split increased to 2 itime 565061 itsplit 1 Velocities reset to random values, time 113999.80 acceleration/energy drift too large 5.34740854603147 11.9951127058679 split increased to 2 itime 570004 itsplit 1 acceleration/energy drift too large 4.94751727518024 25.1760577346454 split increased to 2 itime 571088 itsplit 1 acceleration/energy drift too large 5.65163082323002 15.0758320824058 split increased to 2 itime 577853 itsplit 1 acceleration/energy drift too large 7.10903040873281 26.0403507057773 split increased to 2 itime 578085 itsplit 1 acceleration/energy drift too large 8.61079031440322 54.8866240140092 split increased to 2 itime 579840 itsplit 1 Velocities reset to random values, time 115999.80 acceleration/energy drift too large 2.64866117688739 11.2785828070202 split increased to 2 itime 580953 itsplit 1 acceleration/energy drift too large 3.95911427761635 10.5741485920854 split increased to 2 itime 581162 itsplit 1 acceleration/energy drift too large 3.63831327260785 10.5328693565908 split increased to 2 itime 583110 itsplit 1 acceleration/energy drift too large 10.1414458548409 49.7139244736561 split increased to 2 itime 583431 itsplit 1 acceleration/energy drift too large 3.85606487816132 10.0930682381403 split increased to 2 itime 584213 itsplit 1 acceleration/energy drift too large 3.78569234652247 20.2575336451594 split increased to 2 itime 584714 itsplit 1 acceleration/energy drift too large 6.08980862046736 14.1004077746522 split increased to 2 itime 586627 itsplit 1 acceleration/energy drift too large 4.25683496866720 11.8040950247322 split increased to 2 itime 586895 itsplit 1 acceleration/energy drift too large 12.3723153430617 61.5653886168644 split increased to 2 itime 587080 itsplit 1 acceleration/energy drift too large 4.00480398992742 11.6336874665953 split increased to 2 itime 588010 itsplit 1 acceleration/energy drift too large 5.47917253326589 20.8953880142594 split increased to 2 itime 589868 itsplit 1 acceleration/energy drift too large 9.99209878960268 42.6855308830422 split increased to 2 itime 589946 itsplit 1 Velocities reset to random values, time 117999.80 acceleration/energy drift too large 5.65279440920450 16.8410895025587 split increased to 2 itime 591202 itsplit 1 acceleration/energy drift too large 7.39413064176121 29.6545293404646 split increased to 2 itime 591989 itsplit 1 acceleration/energy drift too large 2.28576860873103 15.9030392312553 split increased to 2 itime 591990 itsplit 1 acceleration/energy drift too large 11.9520156035650 67.3310141453148 split increased to 2 itime 594362 itsplit 1 acceleration/energy drift too large 8.12226784338269 32.8016333625779 split increased to 2 itime 595578 itsplit 1 acceleration/energy drift too large 9.64190489492777 41.0415699266696 split increased to 2 itime 596639 itsplit 1 acceleration/energy drift too large 5.29458956305827 17.2054992065185 split increased to 2 itime 596866 itsplit 1 acceleration/energy drift too large 4.32283687155241 13.7329137229292 split increased to 2 itime 597244 itsplit 1 acceleration/energy drift too large 5.71623168104527 16.0112454773388 split increased to 2 itime 599314 itsplit 1 Velocities reset to random values, time 119999.80 REMD synchro at 600000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 213.839843750000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.33333 12 ACC 2 260.00000 0.33333 12 ACC 3 270.00000 0.08333 12 ACC 4 280.00000 0.75862 29 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 1.96378919303669 11.6381826031193 split increased to 2 itime 600761 itsplit 1 acceleration/energy drift too large 9.57942729717024 37.8370811718215 split increased to 2 itime 600765 itsplit 1 acceleration/energy drift too large 4.80056596664212 15.9055140418011 split increased to 2 itime 601198 itsplit 1 acceleration/energy drift too large 2.66786950855939 15.8176033042936 split increased to 2 itime 601486 itsplit 1 acceleration/energy drift too large 5.91833002634705 14.8832157129661 split increased to 2 itime 606034 itsplit 1 acceleration/energy drift too large 4.63615688571700 13.9048896889697 split increased to 2 itime 606387 itsplit 1 acceleration/energy drift too large 10.4619543478080 45.8577417607386 split increased to 2 itime 606456 itsplit 1 acceleration/energy drift too large 4.43183574452229 20.5195686416413 split increased to 2 itime 606592 itsplit 1 acceleration/energy drift too large 7.70234298749965 24.5429432694940 split increased to 2 itime 607971 itsplit 1 acceleration/energy drift too large 3.00083389648853 19.7308431827365 split increased to 2 itime 608614 itsplit 1 Velocities reset to random values, time 121999.80 acceleration/energy drift too large 7.92560584050899 27.8951139858107 split increased to 2 itime 614550 itsplit 1 acceleration/energy drift too large 4.14019080726154 11.9886015179904 split increased to 2 itime 614706 itsplit 1 acceleration/energy drift too large 6.31170204612663 28.0307452516115 split increased to 2 itime 614866 itsplit 1 acceleration/energy drift too large 10.7830850983067 64.9829245310915 split increased to 2 itime 619420 itsplit 1 acceleration/energy drift too large 2.37037691635026 13.3662858363982 split increased to 4 itime 619420 itsplit 2 Velocities reset to random values, time 123999.80 acceleration/energy drift too large 4.01600402099820 10.8969504974299 split increased to 2 itime 622508 itsplit 1 acceleration/energy drift too large 4.58251383978812 14.7650481326685 split increased to 2 itime 622963 itsplit 1 acceleration/energy drift too large 3.74725293714702 11.6740575364923 split increased to 2 itime 625306 itsplit 1 acceleration/energy drift too large 6.93224679507207 18.5574853574190 split increased to 2 itime 627367 itsplit 1 acceleration/energy drift too large 2.42912033761586 13.2542555132774 split increased to 2 itime 627833 itsplit 1 acceleration/energy drift too large 4.92360671121761 14.5738650965458 split increased to 2 itime 628028 itsplit 1 Velocities reset to random values, time 125999.80 acceleration/energy drift too large 6.40377841558155 19.9696019130411 split increased to 2 itime 630358 itsplit 1 acceleration/energy drift too large 1.78032985920441 12.6867762578165 split increased to 2 itime 630517 itsplit 1 acceleration/energy drift too large 2.41539021362087 13.6648450942296 split increased to 2 itime 632333 itsplit 1 acceleration/energy drift too large 4.33494161819931 10.3505501054893 split increased to 2 itime 632649 itsplit 1 acceleration/energy drift too large 9.27560026378491 38.9755858920106 split increased to 2 itime 634988 itsplit 1 acceleration/energy drift too large 4.68737615210203 12.9674509177316 split increased to 2 itime 636078 itsplit 1 acceleration/energy drift too large 3.55737395999643 10.7953743791962 split increased to 2 itime 636137 itsplit 1 acceleration/energy drift too large 5.62620927863390 18.3434316583332 split increased to 2 itime 638073 itsplit 1 acceleration/energy drift too large 2.70532224906033 10.1798567552104 split increased to 2 itime 638425 itsplit 1 Velocities reset to random values, time 127999.80 acceleration/energy drift too large 8.66021355973768 33.4625463389495 split increased to 2 itime 643266 itsplit 1 acceleration/energy drift too large 3.39945384602488 10.1003781734592 split increased to 2 itime 645676 itsplit 1 acceleration/energy drift too large 6.07987264298656 16.0331223707494 split increased to 2 itime 648674 itsplit 1 acceleration/energy drift too large 5.63427270705266 11.3908880785043 split increased to 2 itime 649996 itsplit 1 Velocities reset to random values, time 129999.80 acceleration/energy drift too large 5.28591416491993 14.8996153707178 split increased to 2 itime 650969 itsplit 1 acceleration/energy drift too large 1.93739618559575 13.2597029898814 split increased to 2 itime 652347 itsplit 1 acceleration/energy drift too large 4.59884008304321 11.3908712500636 split increased to 2 itime 653663 itsplit 1 acceleration/energy drift too large 7.73736964716356 38.1817814114604 split increased to 2 itime 654943 itsplit 1 acceleration/energy drift too large 3.80257229177762 10.8689564084771 split increased to 2 itime 655322 itsplit 1 acceleration/energy drift too large 2.75296840340959 15.1677778041949 split increased to 2 itime 655479 itsplit 1 acceleration/energy drift too large 2.28114676486544 12.3679343079403 split increased to 2 itime 656136 itsplit 1 acceleration/energy drift too large 13.2702714986262 94.4718674617195 split increased to 2 itime 659203 itsplit 1 acceleration/energy drift too large 2.68290913966884 16.7126918739845 split increased to 4 itime 659203 itsplit 2 Velocities reset to random values, time 131999.80 acceleration/energy drift too large 6.06578230130721 27.0237677678295 split increased to 2 itime 660233 itsplit 1 acceleration/energy drift too large 2.31554180817383 10.7574763284033 split increased to 2 itime 660234 itsplit 1 acceleration/energy drift too large 6.03348036298339 26.1470318527420 split increased to 2 itime 660977 itsplit 1 acceleration/energy drift too large 7.29388663794550 13.9689873535169 split increased to 2 itime 661387 itsplit 1 acceleration/energy drift too large 5.47965546509220 19.0759554731623 split increased to 2 itime 661437 itsplit 1 acceleration/energy drift too large 4.78332067268369 10.2488858937025 split increased to 2 itime 661679 itsplit 1 acceleration/energy drift too large 3.89474817707026 15.1824916243999 split increased to 2 itime 664856 itsplit 1 acceleration/energy drift too large 4.82757475037370 12.7125117757823 split increased to 2 itime 665004 itsplit 1 acceleration/energy drift too large 2.82117842725993 18.1699787400113 split increased to 2 itime 665785 itsplit 1 acceleration/energy drift too large 5.16137015645680 13.0204329074062 split increased to 2 itime 666283 itsplit 1 acceleration/energy drift too large 4.99215297416012 12.3362969715448 split increased to 2 itime 668228 itsplit 1 acceleration/energy drift too large 5.13892389515551 20.8912491510906 split increased to 2 itime 668761 itsplit 1 Velocities reset to random values, time 133999.80 acceleration/energy drift too large 10.1675982071226 48.0489203572038 split increased to 2 itime 673776 itsplit 1 acceleration/energy drift too large 2.56413703402463 11.9279952603223 split increased to 4 itime 673776 itsplit 2 acceleration/energy drift too large 2.35252059131755 11.6043725097785 split increased to 2 itime 674420 itsplit 1 acceleration/energy drift too large 5.65115286886535 19.4541949955113 split increased to 2 itime 674921 itsplit 1 acceleration/energy drift too large 1.09845813933182 13.0131613543532 split increased to 2 itime 674922 itsplit 1 acceleration/energy drift too large 6.32171360573966 25.9064175564087 split increased to 2 itime 675454 itsplit 1 acceleration/energy drift too large 1.70489549834997 11.0197096618008 split increased to 2 itime 675572 itsplit 1 acceleration/energy drift too large 7.39736251582639 21.9962513531081 split increased to 2 itime 677088 itsplit 1 Velocities reset to random values, time 135999.80 acceleration/energy drift too large 8.44053192464875 34.0966454555823 split increased to 2 itime 680381 itsplit 1 acceleration/energy drift too large 4.51300263330278 12.1894462932551 split increased to 2 itime 681863 itsplit 1 acceleration/energy drift too large 7.78394988890317 33.1251060582066 split increased to 2 itime 686687 itsplit 1 Velocities reset to random values, time 137999.80 acceleration/energy drift too large 5.93949444611198 14.3704046236860 split increased to 2 itime 690346 itsplit 1 acceleration/energy drift too large 4.95126951476788 24.0101574219630 split increased to 2 itime 690838 itsplit 1 acceleration/energy drift too large 3.85808667025802 20.9555336135464 split increased to 2 itime 690839 itsplit 1 acceleration/energy drift too large 3.77847650311979 13.2954747858500 split increased to 2 itime 691507 itsplit 1 acceleration/energy drift too large 5.97315285725781 19.1646427919301 split increased to 2 itime 693063 itsplit 1 acceleration/energy drift too large 6.46438632176381 25.4736114112006 split increased to 2 itime 693226 itsplit 1 acceleration/energy drift too large 3.38778395216772 14.0283417870505 split increased to 2 itime 693564 itsplit 1 acceleration/energy drift too large 9.81354502036804 42.0736665316571 split increased to 2 itime 693689 itsplit 1 acceleration/energy drift too large 6.24095210300483 15.0794400114372 split increased to 2 itime 694167 itsplit 1 acceleration/energy drift too large 3.19329034961771 11.3137752538518 split increased to 2 itime 694969 itsplit 1 acceleration/energy drift too large 3.45920055620734 24.4507284791580 split increased to 2 itime 695954 itsplit 1 acceleration/energy drift too large 6.37850586519598 21.6697751936551 split increased to 2 itime 696069 itsplit 1 acceleration/energy drift too large 4.32128687563604 12.7388263227708 split increased to 2 itime 697684 itsplit 1 acceleration/energy drift too large 5.36090074982323 17.8182512992673 split increased to 2 itime 698445 itsplit 1 acceleration/energy drift too large 3.08523350089059 10.1042945459729 split increased to 2 itime 699541 itsplit 1 Velocities reset to random values, time 139999.80 REMD synchro at 700000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 249.519531250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.35714 14 ACC 2 260.00000 0.35714 14 ACC 3 270.00000 0.07143 14 ACC 4 280.00000 0.72727 33 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 8.71712155062556 33.5072667815886 split increased to 2 itime 705414 itsplit 1 acceleration/energy drift too large 5.61962906832314 13.2457651744474 split increased to 2 itime 708632 itsplit 1 Velocities reset to random values, time 141999.80 acceleration/energy drift too large 6.44585386562821 38.6413323157742 split increased to 2 itime 710178 itsplit 1 acceleration/energy drift too large 5.87499260957238 27.5599658060526 split increased to 2 itime 711406 itsplit 1 acceleration/energy drift too large 9.11193289071173 40.0736789522565 split increased to 2 itime 711709 itsplit 1 acceleration/energy drift too large 2.59211141320019 13.1320275929318 split increased to 2 itime 713100 itsplit 1 acceleration/energy drift too large 2.74515403067154 10.8153389072186 split increased to 2 itime 713530 itsplit 1 acceleration/energy drift too large 3.50999948083756 10.0830836246995 split increased to 2 itime 714341 itsplit 1 acceleration/energy drift too large 5.70218059971810 12.6039094490348 split increased to 2 itime 714387 itsplit 1 acceleration/energy drift too large 5.84555029402403 39.7374575916010 split increased to 2 itime 714915 itsplit 1 Velocities reset to random values, time 143999.80 acceleration/energy drift too large 11.7721173415737 61.8532622946670 split increased to 2 itime 720375 itsplit 1 acceleration/energy drift too large 3.70274110107479 21.9857487962291 split increased to 2 itime 722176 itsplit 1 acceleration/energy drift too large 6.26956204105007 18.1888778825175 split increased to 2 itime 722412 itsplit 1 acceleration/energy drift too large 3.83337534381826 16.1663806086950 split increased to 2 itime 722434 itsplit 1 acceleration/energy drift too large 2.67514962704550 12.1138854183229 split increased to 2 itime 722645 itsplit 1 acceleration/energy drift too large 3.26167804903766 15.9652226001032 split increased to 2 itime 725084 itsplit 1 acceleration/energy drift too large 2.69902770844230 10.2317190459437 split increased to 2 itime 726352 itsplit 1 acceleration/energy drift too large 2.38106510395763 12.0097362460579 split increased to 2 itime 728124 itsplit 1 acceleration/energy drift too large 4.09097377768023 12.2733137023295 split increased to 2 itime 729076 itsplit 1 acceleration/energy drift too large 2.00623181758130 11.1813434073448 split increased to 2 itime 729805 itsplit 1 acceleration/energy drift too large 1.81746814142411 12.1270189782978 split increased to 2 itime 729927 itsplit 1 Velocities reset to random values, time 145999.80 acceleration/energy drift too large 6.30171898653417 26.9332205320552 split increased to 2 itime 730448 itsplit 1 acceleration/energy drift too large 4.09789844919381 12.0417552342048 split increased to 2 itime 731145 itsplit 1 acceleration/energy drift too large 2.73308834492697 16.2661868478427 split increased to 2 itime 731362 itsplit 1 acceleration/energy drift too large 9.27944111411627 46.3391757629225 split increased to 2 itime 732256 itsplit 1 acceleration/energy drift too large 1.94236498933447 12.4101487281980 split increased to 2 itime 732257 itsplit 1 acceleration/energy drift too large 5.50306040868782 17.9944901353772 split increased to 2 itime 732581 itsplit 1 acceleration/energy drift too large 2.70798748275415 16.5384327302314 split increased to 2 itime 732760 itsplit 1 acceleration/energy drift too large 5.20603024460984 14.8024244230431 split increased to 2 itime 735555 itsplit 1 Velocities reset to random values, time 147999.80 acceleration/energy drift too large 4.51935684389718 11.2060039808851 split increased to 2 itime 746862 itsplit 1 acceleration/energy drift too large 7.57723771632449 27.5655099497784 split increased to 2 itime 747831 itsplit 1 acceleration/energy drift too large 6.70692765878672 20.1428183704622 split increased to 2 itime 749480 itsplit 1 Velocities reset to random values, time 149999.80 acceleration/energy drift too large 2.95871265869162 19.6753677498138 split increased to 2 itime 752117 itsplit 1 acceleration/energy drift too large 10.0761219189002 49.4993481507667 split increased to 2 itime 753329 itsplit 1 acceleration/energy drift too large 4.68108098859650 23.2541412083268 split increased to 2 itime 753335 itsplit 1 acceleration/energy drift too large 7.82483812264385 26.6090083172844 split increased to 2 itime 755256 itsplit 1 acceleration/energy drift too large 6.30043786410311 25.8970084708371 split increased to 2 itime 755471 itsplit 1 acceleration/energy drift too large 4.81037887981775 10.8554679887815 split increased to 2 itime 755613 itsplit 1 acceleration/energy drift too large 5.95694658496908 15.1630153272357 split increased to 2 itime 758237 itsplit 1 acceleration/energy drift too large 4.30210782789837 12.6008300192189 split increased to 2 itime 758456 itsplit 1 acceleration/energy drift too large 5.09699013416595 12.6372021157292 split increased to 2 itime 758906 itsplit 1 acceleration/energy drift too large 4.95511357209333 19.8205842668419 split increased to 2 itime 759379 itsplit 1 acceleration/energy drift too large 1.44703519904851 12.2631942864162 split increased to 2 itime 759380 itsplit 1 Velocities reset to random values, time 151999.80 acceleration/energy drift too large 3.86804444739608 13.2881999627374 split increased to 2 itime 760540 itsplit 1 acceleration/energy drift too large 3.93152273863088 11.1882483230881 split increased to 2 itime 760590 itsplit 1 acceleration/energy drift too large 4.32853759670472 10.9617936057278 split increased to 2 itime 760876 itsplit 1 acceleration/energy drift too large 8.98124740107984 33.0041095210235 split increased to 2 itime 761256 itsplit 1 acceleration/energy drift too large 6.47115509271955 28.9900994753856 split increased to 2 itime 761762 itsplit 1 acceleration/energy drift too large 7.42242698149734 25.9057091698444 split increased to 2 itime 763038 itsplit 1 acceleration/energy drift too large 4.54022908914888 12.1102826558000 split increased to 2 itime 763134 itsplit 1 acceleration/energy drift too large 10.3421119805922 54.2807901391931 split increased to 2 itime 764218 itsplit 1 acceleration/energy drift too large 6.23713027726598 20.1092406564759 split increased to 2 itime 766353 itsplit 1 acceleration/energy drift too large 5.98697107122912 25.5299170773581 split increased to 2 itime 766998 itsplit 1 acceleration/energy drift too large 7.46756174010912 24.2131948282495 split increased to 2 itime 769359 itsplit 1 acceleration/energy drift too large 5.80770424804647 15.7271064834330 split increased to 2 itime 769535 itsplit 1 Velocities reset to random values, time 153999.80 acceleration/energy drift too large 3.77980028408596 16.3210699451899 split increased to 2 itime 770383 itsplit 1 acceleration/energy drift too large 5.40141839583742 14.7181677295055 split increased to 2 itime 771003 itsplit 1 acceleration/energy drift too large 5.77936597013653 15.2383364672246 split increased to 2 itime 773845 itsplit 1 acceleration/energy drift too large 2.73291905596801 11.9577963816351 split increased to 2 itime 778857 itsplit 1 Velocities reset to random values, time 155999.80 acceleration/energy drift too large 11.7640147461158 62.2040647539116 split increased to 2 itime 780483 itsplit 1 acceleration/energy drift too large 4.96581771860312 11.1091968067813 split increased to 2 itime 787610 itsplit 1 Velocities reset to random values, time 157999.80 acceleration/energy drift too large 2.56709627090463 13.1676750619354 split increased to 2 itime 795440 itsplit 1 acceleration/energy drift too large 6.24999496939122 19.4944290191357 split increased to 2 itime 796413 itsplit 1 acceleration/energy drift too large 2.46803050969701 10.6672184459973 split increased to 2 itime 796669 itsplit 1 acceleration/energy drift too large 5.65438322951697 20.1889331273561 split increased to 2 itime 797737 itsplit 1 acceleration/energy drift too large 7.21842618244476 16.2493068405891 split increased to 2 itime 798946 itsplit 1 Velocities reset to random values, time 159999.80 REMD synchro at 800000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 285.757812500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.31250 16 ACC 2 260.00000 0.31250 16 ACC 3 270.00000 0.06250 16 ACC 4 280.00000 0.74359 39 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 2.17539362802573 12.5512201940332 split increased to 2 itime 800073 itsplit 1 acceleration/energy drift too large 8.43898716212119 16.0771808267397 split increased to 2 itime 800258 itsplit 1 acceleration/energy drift too large 4.76570378714015 16.1423908929987 split increased to 2 itime 803728 itsplit 1 acceleration/energy drift too large 4.74616783083488 16.6418700693617 split increased to 2 itime 804198 itsplit 1 acceleration/energy drift too large 6.79030300544150 23.9206393800696 split increased to 2 itime 805130 itsplit 1 acceleration/energy drift too large 4.62432379739605 15.0426138899308 split increased to 2 itime 806760 itsplit 1 acceleration/energy drift too large 10.6068957378003 24.6820243095101 split increased to 2 itime 806987 itsplit 1 acceleration/energy drift too large 4.83576006191019 14.3066070908599 split increased to 2 itime 808998 itsplit 1 Velocities reset to random values, time 161999.80 acceleration/energy drift too large 10.8853254657301 54.1273329813965 split increased to 2 itime 810971 itsplit 1 acceleration/energy drift too large 4.53936845692511 24.3998561385874 split increased to 2 itime 813416 itsplit 1 acceleration/energy drift too large 2.00146474765907 12.9181144375591 split increased to 2 itime 813499 itsplit 1 acceleration/energy drift too large 3.57707350019532 24.8682544643142 split increased to 2 itime 816251 itsplit 1 acceleration/energy drift too large 3.44809577831474 21.5634110551467 split increased to 2 itime 816534 itsplit 1 acceleration/energy drift too large 10.9543391299600 68.4465446068496 split increased to 2 itime 818144 itsplit 1 acceleration/energy drift too large 5.32441351691723 12.1120016495625 split increased to 2 itime 819080 itsplit 1 Velocities reset to random values, time 163999.80 acceleration/energy drift too large 5.39991149265490 17.2277947644528 split increased to 2 itime 820063 itsplit 1 acceleration/energy drift too large 1.77314356133966 14.9633963711270 split increased to 2 itime 820064 itsplit 1 acceleration/energy drift too large 4.72602817543723 10.9256019375356 split increased to 2 itime 820536 itsplit 1 acceleration/energy drift too large 2.58402941216628 13.1875737053157 split increased to 2 itime 821962 itsplit 1 acceleration/energy drift too large 2.59316645189961 11.8150831444866 split increased to 2 itime 822008 itsplit 1 acceleration/energy drift too large 7.84009241952735 24.2658608702363 split increased to 2 itime 822103 itsplit 1 acceleration/energy drift too large 5.40319326930534 11.8982735402260 split increased to 2 itime 828348 itsplit 1 Velocities reset to random values, time 165999.80 acceleration/energy drift too large 6.71875130754419 25.2611187087503 split increased to 2 itime 831456 itsplit 1 acceleration/energy drift too large 4.75516614909809 10.9424768668879 split increased to 2 itime 834717 itsplit 1 acceleration/energy drift too large 6.34497564015413 13.1115145670315 split increased to 2 itime 835201 itsplit 1 acceleration/energy drift too large 9.00927314031548 40.7609719260337 split increased to 2 itime 839087 itsplit 1 acceleration/energy drift too large 1.22659978428022 12.5016354638147 split increased to 2 itime 839088 itsplit 1 acceleration/energy drift too large 6.03700234552312 30.5646722275483 split increased to 2 itime 839615 itsplit 1 Velocities reset to random values, time 167999.80 acceleration/energy drift too large 7.10747507063090 25.3635534227041 split increased to 2 itime 841100 itsplit 1 acceleration/energy drift too large 8.32288501793419 34.6701853060050 split increased to 2 itime 844191 itsplit 1 acceleration/energy drift too large 9.99478444587331 48.9481013666828 split increased to 2 itime 845529 itsplit 1 acceleration/energy drift too large 1.55884572897033 12.5580476891549 split increased to 2 itime 846633 itsplit 1 acceleration/energy drift too large 6.19247638241802 18.6356054457107 split increased to 2 itime 846822 itsplit 1 acceleration/energy drift too large 4.44580831767416 13.3168174221503 split increased to 2 itime 848773 itsplit 1 Velocities reset to random values, time 169999.80 acceleration/energy drift too large 5.12667595074069 18.1083848008558 split increased to 2 itime 851129 itsplit 1 acceleration/energy drift too large 5.31495230794195 17.2173388901390 split increased to 2 itime 853536 itsplit 1 acceleration/energy drift too large 3.98424321291486 11.2007054137181 split increased to 2 itime 856516 itsplit 1 acceleration/energy drift too large 5.94878179603460 22.5719085136287 split increased to 2 itime 857147 itsplit 1 acceleration/energy drift too large 6.57095914763455 24.4479957178359 split increased to 2 itime 858182 itsplit 1 acceleration/energy drift too large 15.3232982653803 94.3096408953427 split increased to 2 itime 858464 itsplit 1 acceleration/energy drift too large 2.59847752037541 11.3246345994573 split increased to 4 itime 858464 itsplit 1 Velocities reset to random values, time 171999.80 acceleration/energy drift too large 5.86756542175849 21.7992406500632 split increased to 2 itime 864829 itsplit 1 acceleration/energy drift too large 10.4436714273162 27.5466902558856 split increased to 2 itime 865917 itsplit 1 acceleration/energy drift too large 11.0395332028414 47.1948502836328 split increased to 2 itime 865988 itsplit 1 acceleration/energy drift too large 3.89956981575038 16.9814889591811 split increased to 2 itime 868423 itsplit 1 Velocities reset to random values, time 173999.80 acceleration/energy drift too large 10.5985918498050 44.4108923204752 split increased to 2 itime 871992 itsplit 1 acceleration/energy drift too large 8.13458200903626 33.7407162724200 split increased to 2 itime 872087 itsplit 1 acceleration/energy drift too large 11.8357510065204 52.5074558124040 split increased to 2 itime 873183 itsplit 1 acceleration/energy drift too large 2.92477123284909 13.2448634858232 split increased to 4 itime 873183 itsplit 2 acceleration/energy drift too large 13.7853538755129 70.7123452348024 split increased to 2 itime 873556 itsplit 1 acceleration/energy drift too large 4.96866389423669 17.3093549158449 split increased to 2 itime 874158 itsplit 1 acceleration/energy drift too large 4.58459324574727 11.4561303759212 split increased to 2 itime 875643 itsplit 1 acceleration/energy drift too large 10.6717496401822 54.4071662121665 split increased to 2 itime 877229 itsplit 1 acceleration/energy drift too large 2.00786172593375 11.1712743875438 split increased to 2 itime 878489 itsplit 1 Velocities reset to random values, time 175999.80 acceleration/energy drift too large 5.26879753513507 14.4381583717057 split increased to 2 itime 882787 itsplit 1 acceleration/energy drift too large 5.55233467491308 23.6300250093994 split increased to 2 itime 882907 itsplit 1 acceleration/energy drift too large 4.70041044413669 10.9848991926025 split increased to 2 itime 884645 itsplit 1 acceleration/energy drift too large 4.94437942485239 11.7892974456294 split increased to 2 itime 884751 itsplit 1 acceleration/energy drift too large 4.95630064513139 18.4719051548976 split increased to 2 itime 886382 itsplit 1 Velocities reset to random values, time 177999.80 acceleration/energy drift too large 1.96044152101068 10.6558465484199 split increased to 2 itime 893369 itsplit 1 acceleration/energy drift too large 6.02734564193341 12.1338237904880 split increased to 2 itime 893424 itsplit 1 acceleration/energy drift too large 2.40096382265142 15.4450431909484 split increased to 2 itime 897886 itsplit 1 Velocities reset to random values, time 179999.80 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 321.726562500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.38889 18 ACC 2 260.00000 0.27778 18 ACC 3 270.00000 0.05556 18 ACC 4 280.00000 0.72093 43 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 5.71514740344568 13.6281022847843 split increased to 2 itime 901782 itsplit 1 acceleration/energy drift too large 10.9934125524854 50.2920299901713 split increased to 2 itime 902127 itsplit 1 acceleration/energy drift too large 4.92210231899982 12.0766504648517 split increased to 2 itime 902804 itsplit 1 acceleration/energy drift too large 5.06414109114000 14.2657111988921 split increased to 2 itime 905587 itsplit 1 acceleration/energy drift too large 8.80994117321351 37.1826606402313 split increased to 2 itime 906631 itsplit 1 Velocities reset to random values, time 181999.80 acceleration/energy drift too large 2.65597561486335 11.0743041903160 split increased to 2 itime 912387 itsplit 1 acceleration/energy drift too large 6.92818824344209 21.6155762558959 split increased to 2 itime 913588 itsplit 1 acceleration/energy drift too large 7.90083716565405 24.8690866265602 split increased to 2 itime 917888 itsplit 1 acceleration/energy drift too large 5.72687020356758 11.5825835742799 split increased to 2 itime 918816 itsplit 1 acceleration/energy drift too large 5.01468640740298 19.8130402657057 split increased to 2 itime 918891 itsplit 1 acceleration/energy drift too large 4.34456565370958 13.0765561632187 split increased to 2 itime 919091 itsplit 1 acceleration/energy drift too large 5.13617802622190 29.7591878227575 split increased to 2 itime 919424 itsplit 1 acceleration/energy drift too large 2.42414098178573 12.0654053523613 split increased to 2 itime 919803 itsplit 1 Velocities reset to random values, time 183999.80 acceleration/energy drift too large 10.0299038928884 36.9966299551508 split increased to 2 itime 921986 itsplit 1 acceleration/energy drift too large 9.45590486003000 47.1828560890575 split increased to 2 itime 923509 itsplit 1 acceleration/energy drift too large 3.46040715411608 12.7825352307440 split increased to 2 itime 924383 itsplit 1 acceleration/energy drift too large 3.80214408147408 14.3969163375044 split increased to 2 itime 924843 itsplit 1 acceleration/energy drift too large 3.94481731359246 11.9708459217980 split increased to 2 itime 926962 itsplit 1 acceleration/energy drift too large 6.74396860154954 20.5349934875906 split increased to 2 itime 927389 itsplit 1 acceleration/energy drift too large 5.36040437534790 24.0102532988524 split increased to 2 itime 928350 itsplit 1 acceleration/energy drift too large 9.40919850314354 38.5645800820981 split increased to 2 itime 928389 itsplit 1 acceleration/energy drift too large 4.76092473844312 22.0826209787343 split increased to 2 itime 928518 itsplit 1 acceleration/energy drift too large 5.08310445130870 28.8011943712841 split increased to 2 itime 928698 itsplit 1 acceleration/energy drift too large 5.80923182526519 19.9865900842357 split increased to 2 itime 928809 itsplit 1 acceleration/energy drift too large 5.05275172801476 25.2725941418263 split increased to 2 itime 929248 itsplit 1 acceleration/energy drift too large 5.09103105832141 15.0930332101291 split increased to 2 itime 929703 itsplit 1 Velocities reset to random values, time 185999.80 acceleration/energy drift too large 4.64506418891334 11.9026814324449 split increased to 2 itime 933499 itsplit 1 acceleration/energy drift too large 4.89490435290292 12.4256492154126 split increased to 2 itime 933508 itsplit 1 acceleration/energy drift too large 11.5212392174343 49.0721979383186 split increased to 2 itime 934307 itsplit 1 acceleration/energy drift too large 7.96207446992124 15.3971126015964 split increased to 2 itime 934441 itsplit 1 acceleration/energy drift too large 5.18789351652513 31.8563691834639 split increased to 2 itime 938672 itsplit 1 acceleration/energy drift too large 4.69739470897338 19.5092742586902 split increased to 2 itime 938686 itsplit 1 acceleration/energy drift too large 11.1361674824060 44.5748378770871 split increased to 2 itime 939647 itsplit 1 acceleration/energy drift too large 2.74764415959506 11.0611121170992 split increased to 4 itime 939647 itsplit 2 Velocities reset to random values, time 187999.80 acceleration/energy drift too large 2.27413896383589 11.5024099975308 split increased to 2 itime 941508 itsplit 1 acceleration/energy drift too large 6.40475883836654 19.1225403660707 split increased to 2 itime 943926 itsplit 1 acceleration/energy drift too large 4.46571535199885 12.3810367292577 split increased to 2 itime 946426 itsplit 1 acceleration/energy drift too large 4.66958758076823 19.0846618206654 split increased to 2 itime 948340 itsplit 1 Velocities reset to random values, time 189999.80 acceleration/energy drift too large 4.87691136276983 14.4578093291878 split increased to 2 itime 951179 itsplit 1 acceleration/energy drift too large 5.51055206171708 16.7823616387057 split increased to 2 itime 951448 itsplit 1 acceleration/energy drift too large 4.80780851227342 13.8720171936123 split increased to 2 itime 952275 itsplit 1 acceleration/energy drift too large 4.95496922715254 14.4503327277080 split increased to 2 itime 954159 itsplit 1 acceleration/energy drift too large 4.87417505689391 14.0978061532570 split increased to 2 itime 955139 itsplit 1 acceleration/energy drift too large 1.32913652719646 12.0248997075978 split increased to 2 itime 955559 itsplit 1 acceleration/energy drift too large 4.94437217115836 15.1485453190180 split increased to 2 itime 955816 itsplit 1 acceleration/energy drift too large 6.43614691215217 21.6696205930902 split increased to 2 itime 956623 itsplit 1 acceleration/energy drift too large 4.25494956403097 11.6022676388064 split increased to 2 itime 957405 itsplit 1 acceleration/energy drift too large 4.76867939612087 11.3814293536384 split increased to 2 itime 958018 itsplit 1 acceleration/energy drift too large 8.84942061184892 34.1755546882128 split increased to 2 itime 959420 itsplit 1 acceleration/energy drift too large 3.84994618386009 15.8673493830940 split increased to 2 itime 959561 itsplit 1 Velocities reset to random values, time 191999.80 acceleration/energy drift too large 8.51609012287771 31.2851806537769 split increased to 2 itime 963053 itsplit 1 acceleration/energy drift too large 10.3565107371589 51.5577138722102 split increased to 2 itime 963965 itsplit 1 acceleration/energy drift too large 1.95439585727398 16.5425532816246 split increased to 2 itime 963966 itsplit 1 acceleration/energy drift too large 5.84603437431627 16.6630630274481 split increased to 2 itime 964164 itsplit 1 acceleration/energy drift too large 4.60125269606814 14.9317723579277 split increased to 2 itime 967356 itsplit 1 acceleration/energy drift too large 3.41607134380413 11.1938277310468 split increased to 2 itime 968887 itsplit 1 acceleration/energy drift too large 9.05477707984093 40.5892523854984 split increased to 2 itime 969426 itsplit 1 acceleration/energy drift too large 2.77507712893320 10.1750067425536 split increased to 2 itime 969764 itsplit 1 Velocities reset to random values, time 193999.80 acceleration/energy drift too large 8.57342296852187 36.7722986794712 split increased to 2 itime 972239 itsplit 1 acceleration/energy drift too large 6.91064120278179 18.0600009642599 split increased to 2 itime 972258 itsplit 1 acceleration/energy drift too large 6.48360577350393 16.9829324245738 split increased to 2 itime 973342 itsplit 1 acceleration/energy drift too large 4.78972752386392 10.6220153153136 split increased to 2 itime 973986 itsplit 1 acceleration/energy drift too large 3.28832108089874 22.9509737252149 split increased to 2 itime 975801 itsplit 1 acceleration/energy drift too large 4.63706471648646 11.9541075525664 split increased to 2 itime 976328 itsplit 1 acceleration/energy drift too large 7.30805720623818 17.0680761034722 split increased to 2 itime 977449 itsplit 1 acceleration/energy drift too large 6.63698263551059 14.8615448557323 split increased to 2 itime 978019 itsplit 1 acceleration/energy drift too large 5.67057160442331 14.3906590101232 split increased to 2 itime 979815 itsplit 1 Velocities reset to random values, time 195999.80 acceleration/energy drift too large 2.15180477706187 15.5910126299132 split increased to 2 itime 980342 itsplit 1 acceleration/energy drift too large 4.99516807130371 12.9013116454762 split increased to 2 itime 984051 itsplit 1 acceleration/energy drift too large 4.18309973862553 16.1730859230227 split increased to 2 itime 984907 itsplit 1 acceleration/energy drift too large 6.10995474218833 24.8652003909388 split increased to 2 itime 985070 itsplit 1 acceleration/energy drift too large 5.37838485287153 20.6681682777983 split increased to 2 itime 985803 itsplit 1 acceleration/energy drift too large 6.47786813756541 11.2236387252308 split increased to 2 itime 986211 itsplit 1 acceleration/energy drift too large 4.50953117326919 10.2381949366250 split increased to 2 itime 988947 itsplit 1 acceleration/energy drift too large 6.74986184599623 38.1406487957218 split increased to 2 itime 989437 itsplit 1 acceleration/energy drift too large 3.05586682844131 14.6533057846227 split increased to 2 itime 989465 itsplit 1 Velocities reset to random values, time 197999.80 acceleration/energy drift too large 7.28658279620935 27.1283450743741 split increased to 2 itime 990299 itsplit 1 acceleration/energy drift too large 5.74247445547823 15.5650690443904 split increased to 2 itime 991006 itsplit 1 acceleration/energy drift too large 6.29556445663644 18.4170510383811 split increased to 2 itime 992407 itsplit 1 acceleration/energy drift too large 8.47176310989947 28.6653055426449 split increased to 2 itime 995217 itsplit 1 acceleration/energy drift too large 4.84497751633978 16.2830959517259 split increased to 2 itime 997879 itsplit 1 acceleration/energy drift too large 3.61226458022945 10.7417405920948 split increased to 2 itime 998715 itsplit 1 acceleration/energy drift too large 6.28375339113309 15.5533713623975 split increased to 2 itime 999578 itsplit 1 acceleration/energy drift too large 4.86184466154491 14.1794175822057 split increased to 2 itime 999875 itsplit 1 Velocities reset to random values, time 199999.80 REMD synchro at 1000000 ntwx_cache 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: 3.36117E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.57406E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 357.441406250000 sec