-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_REMD.inp Output file : 1L2Y_REMD.out_GB000 Sidechain potential file : /users/pk376/unres-git/unres/PARAM/sc_GB_opt.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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Total number of replicas 16 ============================== End of REMD run setup ============================= Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 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 3.515625000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 i2set 1 1 1 1 1 1 1 1 i,j,il,il1,i_index(i,j,il,il1) ifirst 1 nupa 1: 2 ndowna 1: nupa 2: 3 ndowna 2: 1 nupa 3: 4 ndowna 3: 2 nupa 4: 5 ndowna 4: 3 nupa 5: 6 ndowna 5: 4 nupa 6: 7 ndowna 6: 5 nupa 7: 8 ndowna 7: 6 nupa 8: 9 ndowna 8: 7 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 4.687500000000000E-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= 36.2500000000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.00000 1 ACC 2 260.00000 1.00000 1 ACC 3 270.00000 0.00000 1 ACC 4 280.00000 1.00000 1 ACC 5 290.00000 0.00000 1 ACC 6 300.00000 1.00000 1 ACC 7 310.00000 0.00000 1 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-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 12.5936324735008 87.4904660594213 split increased to 2 itime 113586 itsplit 1 acceleration/energy drift too large 9.96659194231295 46.1392240601901 split increased to 2 itime 116192 itsplit 1 acceleration/energy drift too large 11.8914785394874 59.8677405548742 split increased to 2 itime 116349 itsplit 1 acceleration/energy drift too large 5.74898746466435 19.5388584806490 split increased to 2 itime 116536 itsplit 1 Velocities reset to random values, time 23999.80 acceleration/energy drift too large 5.27745777452504 31.1714351371525 split increased to 2 itime 120098 itsplit 1 acceleration/energy drift too large 3.74543181540312 11.4501789286516 split increased to 2 itime 121372 itsplit 1 acceleration/energy drift too large 3.42803679687951 10.4959823465339 split increased to 2 itime 122933 itsplit 1 acceleration/energy drift too large 3.49991890383070 10.5249566301708 split increased to 2 itime 125013 itsplit 1 acceleration/energy drift too large 1.62769767300833 10.2654135133016 split increased to 2 itime 125778 itsplit 1 acceleration/energy drift too large 8.02663035272936 28.7121451621578 split increased to 2 itime 127472 itsplit 1 acceleration/energy drift too large 5.76835440350828 16.2551352006392 split increased to 2 itime 128267 itsplit 1 Velocities reset to random values, time 25999.80 acceleration/energy drift too large 4.26687635787808 21.0554157683873 split increased to 2 itime 130149 itsplit 1 acceleration/energy drift too large 5.75196353669746 21.0282115191182 split increased to 2 itime 131582 itsplit 1 acceleration/energy drift too large 5.71225739264991 17.4431655364789 split increased to 2 itime 134927 itsplit 1 acceleration/energy drift too large 5.19150413007089 12.5228239503872 split increased to 2 itime 136152 itsplit 1 acceleration/energy drift too large 4.10344093002948 10.1974794364621 split increased to 2 itime 136201 itsplit 1 acceleration/energy drift too large 8.33484155957757 32.3010736264777 split increased to 2 itime 138680 itsplit 1 acceleration/energy drift too large 9.95247089094314 48.7767668973380 split increased to 2 itime 139931 itsplit 1 acceleration/energy drift too large 5.38344665405407 14.7640285789114 split increased to 2 itime 139971 itsplit 1 Velocities reset to random values, time 27999.80 acceleration/energy drift too large 6.92454139115629 21.1486706765611 split increased to 2 itime 145643 itsplit 1 acceleration/energy drift too large 4.86579607797770 10.9031578146394 split increased to 2 itime 145684 itsplit 1 acceleration/energy drift too large 10.4049227474072 50.4461596058441 split increased to 2 itime 146872 itsplit 1 acceleration/energy drift too large 9.66912720741505 40.2511172663848 split increased to 2 itime 146885 itsplit 1 acceleration/energy drift too large 4.10603477183141 10.2592827770631 split increased to 2 itime 147851 itsplit 1 acceleration/energy drift too large 3.32786560673785 11.4343977501449 split increased to 2 itime 148254 itsplit 1 acceleration/energy drift too large 7.13366226502833 19.3187834113476 split increased to 2 itime 149157 itsplit 1 Velocities reset to random values, time 29999.80 acceleration/energy drift too large 8.61253430854444 27.5853218013283 split increased to 2 itime 150109 itsplit 1 acceleration/energy drift too large 3.70094843167902 11.1574520571740 split increased to 2 itime 150644 itsplit 1 acceleration/energy drift too large 9.27954411997396 42.8271931527937 split increased to 2 itime 152413 itsplit 1 acceleration/energy drift too large 9.07358342527929 39.9592125188052 split increased to 2 itime 152606 itsplit 1 acceleration/energy drift too large 12.3840314146633 80.9091265722396 split increased to 2 itime 152976 itsplit 1 acceleration/energy drift too large 8.03674716703662 19.0423791109267 split increased to 2 itime 153496 itsplit 1 acceleration/energy drift too large 10.9441731490924 70.7969532343361 split increased to 2 itime 154322 itsplit 1 acceleration/energy drift too large 5.63538934002938 16.8810313722527 split increased to 2 itime 155330 itsplit 1 acceleration/energy drift too large 9.12413362358831 38.5879973413810 split increased to 2 itime 156278 itsplit 1 acceleration/energy drift too large 3.54884909974270 13.7105045875476 split increased to 2 itime 157041 itsplit 1 acceleration/energy drift too large 5.59432418771144 21.9515384306560 split increased to 2 itime 157516 itsplit 1 acceleration/energy drift too large 4.62578893816751 10.2865537213298 split increased to 2 itime 158062 itsplit 1 acceleration/energy drift too large 4.11565656426364 12.0791912207021 split increased to 2 itime 158284 itsplit 1 Velocities reset to random values, time 31999.80 acceleration/energy drift too large 7.53829684111133 23.7138416238186 split increased to 2 itime 162661 itsplit 1 acceleration/energy drift too large 3.68039447986369 10.8493549903618 split increased to 2 itime 163128 itsplit 1 acceleration/energy drift too large 4.73375232142101 22.3426085113575 split increased to 2 itime 164229 itsplit 1 acceleration/energy drift too large 4.98108202510207 10.2970808837868 split increased to 2 itime 166483 itsplit 1 acceleration/energy drift too large 2.38771188924716 12.4938234695248 split increased to 2 itime 169248 itsplit 1 acceleration/energy drift too large 6.03612678738474 14.7485673123609 split increased to 2 itime 169388 itsplit 1 acceleration/energy drift too large 4.81614016976549 13.3459720364540 split increased to 2 itime 169904 itsplit 1 Velocities reset to random values, time 33999.80 acceleration/energy drift too large 11.1863120783663 59.7648057491176 split increased to 2 itime 170272 itsplit 1 acceleration/energy drift too large 4.22635634892026 12.4173810129555 split increased to 2 itime 171250 itsplit 1 acceleration/energy drift too large 6.51075905485718 29.3370933336613 split increased to 2 itime 172422 itsplit 1 acceleration/energy drift too large 3.72436301158339 13.1813497433787 split increased to 2 itime 175901 itsplit 1 acceleration/energy drift too large 6.49242466246178 22.4643419565737 split increased to 2 itime 177269 itsplit 1 acceleration/energy drift too large 4.84403091443775 11.9269929781721 split increased to 2 itime 177607 itsplit 1 acceleration/energy drift too large 5.45918271497128 14.6298238815097 split increased to 2 itime 178006 itsplit 1 acceleration/energy drift too large 2.47703475420302 13.0691738661979 split increased to 2 itime 178182 itsplit 1 Velocities reset to random values, time 35999.80 acceleration/energy drift too large 2.15267743115097 10.1387265435545 split increased to 2 itime 180802 itsplit 1 acceleration/energy drift too large 6.00127006621709 21.4834057073722 split increased to 2 itime 181683 itsplit 1 acceleration/energy drift too large 2.97774842526374 10.2972718822312 split increased to 2 itime 185454 itsplit 1 acceleration/energy drift too large 8.33842833469842 35.4392209638254 split increased to 2 itime 187234 itsplit 1 Velocities reset to random values, time 37999.80 acceleration/energy drift too large 2.11847635439945 12.5035198858907 split increased to 2 itime 191238 itsplit 1 acceleration/energy drift too large 4.77203498579132 10.4110744029588 split increased to 2 itime 191912 itsplit 1 acceleration/energy drift too large 4.54453027233017 10.0356167131970 split increased to 2 itime 196957 itsplit 1 acceleration/energy drift too large 6.68580290496276 13.9181720836976 split increased to 2 itime 198376 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= 71.6328125000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.50000 2 ACC 2 260.00000 0.50000 2 ACC 3 270.00000 0.50000 2 ACC 4 280.00000 0.50000 2 ACC 5 290.00000 0.50000 2 ACC 6 300.00000 1.00000 2 ACC 7 310.00000 0.00000 2 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.28824679374231 15.9024345396924 split increased to 2 itime 203955 itsplit 1 acceleration/energy drift too large 11.5070215187700 49.0944611940841 split increased to 2 itime 206633 itsplit 1 acceleration/energy drift too large 4.25420846851809 19.2618974919655 split increased to 2 itime 208677 itsplit 1 Velocities reset to random values, time 41999.80 acceleration/energy drift too large 4.42756160603751 12.1432104892410 split increased to 2 itime 211054 itsplit 1 acceleration/energy drift too large 3.93803017668554 12.9995639284346 split increased to 2 itime 211548 itsplit 1 acceleration/energy drift too large 3.98219757951759 11.4387219238157 split increased to 2 itime 211794 itsplit 1 acceleration/energy drift too large 6.74562724450386 23.7269067121340 split increased to 2 itime 211853 itsplit 1 acceleration/energy drift too large 3.33375053166125 13.4060503272758 split increased to 2 itime 212010 itsplit 1 acceleration/energy drift too large 5.54655824249891 13.6861742700047 split increased to 2 itime 212655 itsplit 1 acceleration/energy drift too large 8.65875252931396 31.0592471454060 split increased to 2 itime 215653 itsplit 1 acceleration/energy drift too large 2.38868921064322 11.8732731355337 split increased to 4 itime 215653 itsplit 1 acceleration/energy drift too large 4.13861739703409 15.0393024187417 split increased to 2 itime 216215 itsplit 1 acceleration/energy drift too large 13.0824596115316 87.3487656723842 split increased to 2 itime 216987 itsplit 1 acceleration/energy drift too large 3.68471318880415 11.6022525949795 split increased to 2 itime 217361 itsplit 1 acceleration/energy drift too large 4.29742192919371 11.8243734314081 split increased to 2 itime 219180 itsplit 1 acceleration/energy drift too large 3.60721449790466 23.9150932473967 split increased to 2 itime 219681 itsplit 1 Velocities reset to random values, time 43999.80 acceleration/energy drift too large 3.33627355546214 13.2219234916190 split increased to 2 itime 222420 itsplit 1 acceleration/energy drift too large 3.31828441589017 29.9913316610760 split increased to 2 itime 223066 itsplit 1 acceleration/energy drift too large 6.76979229732437 21.5348739163739 split increased to 2 itime 223479 itsplit 1 acceleration/energy drift too large 5.16129457674116 20.3965539824570 split increased to 2 itime 224693 itsplit 1 acceleration/energy drift too large 5.94345605345744 25.0442084158658 split increased to 2 itime 225774 itsplit 1 acceleration/energy drift too large 2.19690875631684 10.3337725856093 split increased to 2 itime 226933 itsplit 1 acceleration/energy drift too large 4.91983141507266 15.9760155346718 split increased to 2 itime 228380 itsplit 1 Velocities reset to random values, time 45999.80 acceleration/energy drift too large 3.81815743649710 22.9885068902762 split increased to 2 itime 232168 itsplit 1 acceleration/energy drift too large 14.6280804283543 77.6150816283755 split increased to 2 itime 233797 itsplit 1 acceleration/energy drift too large 4.46407916101272 14.0220478447880 split increased to 2 itime 234624 itsplit 1 acceleration/energy drift too large 8.38669704340697 30.6877914748705 split increased to 2 itime 237454 itsplit 1 acceleration/energy drift too large 5.83294203262514 15.7113320404459 split increased to 2 itime 238225 itsplit 1 acceleration/energy drift too large 5.16593393898979 15.0638815553982 split increased to 2 itime 239998 itsplit 1 Velocities reset to random values, time 47999.80 acceleration/energy drift too large 2.60154319186082 13.9937996177110 split increased to 2 itime 241531 itsplit 1 acceleration/energy drift too large 10.7411187511044 60.8617920579092 split increased to 2 itime 246833 itsplit 1 acceleration/energy drift too large 6.24387015903579 15.0026009999250 split increased to 2 itime 247612 itsplit 1 acceleration/energy drift too large 5.68019416880620 13.2409009172324 split increased to 2 itime 248111 itsplit 1 Velocities reset to random values, time 49999.80 acceleration/energy drift too large 8.78619142759571 31.2519959089914 split increased to 2 itime 254205 itsplit 1 acceleration/energy drift too large 3.85159761224106 10.7656417127982 split increased to 2 itime 254594 itsplit 1 acceleration/energy drift too large 9.17368974856211 36.4206673556135 split increased to 2 itime 254895 itsplit 1 acceleration/energy drift too large 4.84456685867435 13.8725326375493 split increased to 2 itime 255628 itsplit 1 acceleration/energy drift too large 6.54801860403636 18.1380505630310 split increased to 2 itime 256835 itsplit 1 acceleration/energy drift too large 8.47620465513786 26.8763395361816 split increased to 2 itime 257154 itsplit 1 acceleration/energy drift too large 6.77275200180386 20.3934307444220 split increased to 2 itime 257781 itsplit 1 Velocities reset to random values, time 51999.80 acceleration/energy drift too large 5.38455873049256 18.6281786760858 split increased to 2 itime 260481 itsplit 1 acceleration/energy drift too large 9.39511280682128 38.9938405024220 split increased to 2 itime 261950 itsplit 1 acceleration/energy drift too large 12.1890674484274 57.8722579331973 split increased to 2 itime 262599 itsplit 1 acceleration/energy drift too large 2.87448492185831 13.0565962684112 split increased to 4 itime 262599 itsplit 1 acceleration/energy drift too large 7.13695485613170 21.5710000974874 split increased to 2 itime 263935 itsplit 1 acceleration/energy drift too large 7.22276103168808 34.4181620907440 split increased to 2 itime 265504 itsplit 1 acceleration/energy drift too large 6.32478469629741 23.2737874831383 split increased to 2 itime 266930 itsplit 1 acceleration/energy drift too large 6.84338505557957 19.9395841277614 split increased to 2 itime 267639 itsplit 1 acceleration/energy drift too large 4.63024762192930 13.7573093042517 split increased to 2 itime 269217 itsplit 1 Velocities reset to random values, time 53999.80 acceleration/energy drift too large 2.25320397614127 11.8478041527716 split increased to 2 itime 270220 itsplit 1 acceleration/energy drift too large 7.00685372699434 25.9882440028013 split increased to 2 itime 274882 itsplit 1 acceleration/energy drift too large 7.22794474084599 25.1829590397158 split increased to 2 itime 275899 itsplit 1 acceleration/energy drift too large 3.65858900880943 10.6803027612343 split increased to 2 itime 278246 itsplit 1 acceleration/energy drift too large 3.17624689500790 10.9690809353355 split increased to 2 itime 279502 itsplit 1 Velocities reset to random values, time 55999.80 acceleration/energy drift too large 1.79863713154959 12.4632069041500 split increased to 2 itime 281270 itsplit 1 acceleration/energy drift too large 3.16595928584978 10.6735486856110 split increased to 2 itime 281293 itsplit 1 acceleration/energy drift too large 2.37565360724797 13.6376214050826 split increased to 2 itime 283255 itsplit 1 acceleration/energy drift too large 3.04916527479840 26.9480351432954 split increased to 2 itime 283981 itsplit 1 acceleration/energy drift too large 13.5680119696879 76.3612786268209 split increased to 2 itime 284175 itsplit 1 acceleration/energy drift too large 3.00470407019815 11.0972901074148 split increased to 2 itime 288750 itsplit 1 Velocities reset to random values, time 57999.80 acceleration/energy drift too large 4.02454396691891 21.6905692442210 split increased to 2 itime 291083 itsplit 1 acceleration/energy drift too large 7.42776923705686 24.0722374593027 split increased to 2 itime 291941 itsplit 1 acceleration/energy drift too large 4.92124715284875 18.1955474023390 split increased to 2 itime 294963 itsplit 1 acceleration/energy drift too large 3.93874682963256 11.5113196332049 split increased to 2 itime 296918 itsplit 1 acceleration/energy drift too large 12.6205498963897 68.9121432190759 split increased to 2 itime 299075 itsplit 1 acceleration/energy drift too large 9.45492544046721 39.0681713386836 split increased to 2 itime 299526 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= 107.058593750000 0.000000000000000E+000 REMD writing rst time= 7.812500000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.66667 3 ACC 2 260.00000 0.33333 3 ACC 3 270.00000 0.66667 3 ACC 4 280.00000 0.66667 3 ACC 5 290.00000 0.33333 3 ACC 6 300.00000 0.66667 3 ACC 7 310.00000 0.33333 3 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 5.76936544439912 19.0838779435693 split increased to 2 itime 307292 itsplit 1 acceleration/energy drift too large 6.90305132390753 21.4154144608130 split increased to 2 itime 308276 itsplit 1 Velocities reset to random values, time 61999.80 acceleration/energy drift too large 2.94760885377171 15.4386292243471 split increased to 2 itime 311360 itsplit 1 acceleration/energy drift too large 2.41165370598991 12.2434141324663 split increased to 2 itime 311480 itsplit 1 acceleration/energy drift too large 6.99410584472067 22.9808829676835 split increased to 2 itime 313342 itsplit 1 acceleration/energy drift too large 7.07969477121063 16.1706180624546 split increased to 2 itime 314959 itsplit 1 acceleration/energy drift too large 6.25608762218935 12.4250953051804 split increased to 2 itime 315459 itsplit 1 acceleration/energy drift too large 5.56716554942433 23.4944162459756 split increased to 2 itime 317171 itsplit 1 acceleration/energy drift too large 5.55987485028062 23.3193498631511 split increased to 2 itime 317258 itsplit 1 acceleration/energy drift too large 7.95163098391601 40.2389761023746 split increased to 2 itime 317622 itsplit 1 acceleration/energy drift too large 5.63336932172296 14.1127001767200 split increased to 2 itime 318926 itsplit 1 Velocities reset to random values, time 63999.80 acceleration/energy drift too large 5.91299826508205 11.1698792473658 split increased to 2 itime 321219 itsplit 1 acceleration/energy drift too large 4.46986495027927 10.0465175664051 split increased to 2 itime 321974 itsplit 1 acceleration/energy drift too large 10.0063886163363 47.2945489425439 split increased to 2 itime 322064 itsplit 1 acceleration/energy drift too large 4.50368925438594 28.3856583459787 split increased to 2 itime 323844 itsplit 1 acceleration/energy drift too large 5.98933767527289 40.0269385902408 split increased to 2 itime 324390 itsplit 1 acceleration/energy drift too large 6.82610788042039 26.0006192592772 split increased to 2 itime 324871 itsplit 1 acceleration/energy drift too large 10.4708996204285 52.4128002579814 split increased to 2 itime 325665 itsplit 1 acceleration/energy drift too large 7.66818408696277 16.0814352939357 split increased to 2 itime 326117 itsplit 1 acceleration/energy drift too large 5.09447694358737 23.3205308830654 split increased to 2 itime 327162 itsplit 1 acceleration/energy drift too large 4.93335429189260 28.8587935558088 split increased to 2 itime 327292 itsplit 1 acceleration/energy drift too large 2.61057471904166 12.6833086117503 split increased to 2 itime 327539 itsplit 1 acceleration/energy drift too large 5.47936496964578 13.8272217570640 split increased to 2 itime 328487 itsplit 1 acceleration/energy drift too large 5.88643914782038 16.0333947116943 split increased to 2 itime 328830 itsplit 1 acceleration/energy drift too large 10.2075117133927 51.4760148862040 split increased to 2 itime 329328 itsplit 1 Velocities reset to random values, time 65999.80 acceleration/energy drift too large 4.43428343074383 12.9512056957455 split increased to 2 itime 331742 itsplit 1 acceleration/energy drift too large 3.19664744121289 11.7239798004026 split increased to 2 itime 334953 itsplit 1 acceleration/energy drift too large 5.20284873405150 11.9361018491522 split increased to 2 itime 336287 itsplit 1 acceleration/energy drift too large 2.66363685028578 14.6017396565994 split increased to 2 itime 337083 itsplit 1 acceleration/energy drift too large 4.95109641698009 11.2154636116168 split increased to 2 itime 338537 itsplit 1 Velocities reset to random values, time 67999.80 acceleration/energy drift too large 5.44026267651332 14.3496217561171 split increased to 2 itime 340047 itsplit 1 acceleration/energy drift too large 2.01263067386562 10.8671532628262 split increased to 2 itime 342581 itsplit 1 acceleration/energy drift too large 8.61317898527398 30.6235392704475 split increased to 2 itime 349269 itsplit 1 acceleration/energy drift too large 9.89420317315765 51.0051269275753 split increased to 2 itime 349526 itsplit 1 acceleration/energy drift too large 5.03302738459632 18.8368804523889 split increased to 2 itime 349815 itsplit 1 Velocities reset to random values, time 69999.80 acceleration/energy drift too large 6.59606917482428 17.2536517404267 split increased to 2 itime 350100 itsplit 1 acceleration/energy drift too large 4.78053039774665 10.4274173864602 split increased to 2 itime 351970 itsplit 1 acceleration/energy drift too large 6.95067850904211 24.7393044179405 split increased to 2 itime 353518 itsplit 1 acceleration/energy drift too large 4.03958386714046 11.4286935292646 split increased to 2 itime 356217 itsplit 1 acceleration/energy drift too large 4.61912784738001 23.3572369875912 split increased to 2 itime 356886 itsplit 1 acceleration/energy drift too large 3.61505872305969 19.4455036672013 split increased to 2 itime 356944 itsplit 1 acceleration/energy drift too large 2.83276363057936 15.6321662877459 split increased to 2 itime 357001 itsplit 1 acceleration/energy drift too large 8.37568266882538 32.2777779822318 split increased to 2 itime 358558 itsplit 1 acceleration/energy drift too large 7.18185132323563 20.6675131489680 split increased to 2 itime 359143 itsplit 1 acceleration/energy drift too large 6.20671776204437 19.0013985308463 split increased to 2 itime 359787 itsplit 1 Velocities reset to random values, time 71999.80 acceleration/energy drift too large 9.45728833755205 37.1229530509369 split increased to 2 itime 360555 itsplit 1 acceleration/energy drift too large 8.52665102263523 35.2060697481260 split increased to 2 itime 361206 itsplit 1 acceleration/energy drift too large 4.12644521151061 10.2869258408174 split increased to 2 itime 364669 itsplit 1 Velocities reset to random values, time 73999.80 acceleration/energy drift too large 8.11105027161355 32.5438994345134 split increased to 2 itime 371011 itsplit 1 acceleration/energy drift too large 5.00890145259808 16.5721000703201 split increased to 2 itime 371176 itsplit 1 acceleration/energy drift too large 6.99009012371602 31.7627073991357 split increased to 2 itime 373248 itsplit 1 acceleration/energy drift too large 4.56844413801394 14.3264534407604 split increased to 2 itime 373927 itsplit 1 acceleration/energy drift too large 6.44664479643949 24.4205951656303 split increased to 2 itime 375613 itsplit 1 acceleration/energy drift too large 7.40484306493608 22.5021513642006 split increased to 2 itime 378056 itsplit 1 acceleration/energy drift too large 1.56122811670391 10.5209018794363 split increased to 2 itime 378689 itsplit 1 acceleration/energy drift too large 2.35861964979222 15.0654990189912 split increased to 2 itime 379566 itsplit 1 Velocities reset to random values, time 75999.80 acceleration/energy drift too large 4.50462543022606 17.5960110834887 split increased to 2 itime 383751 itsplit 1 acceleration/energy drift too large 4.05389495213893 13.0961707200764 split increased to 2 itime 384500 itsplit 1 acceleration/energy drift too large 7.19255522414618 22.4386816310292 split increased to 2 itime 385696 itsplit 1 acceleration/energy drift too large 3.24954463103647 13.1039123071908 split increased to 2 itime 385824 itsplit 1 acceleration/energy drift too large 12.6920705333984 73.5606911144577 split increased to 2 itime 387745 itsplit 1 Velocities reset to random values, time 77999.80 acceleration/energy drift too large 2.81572366950123 19.1846829792189 split increased to 2 itime 394020 itsplit 1 acceleration/energy drift too large 2.44020589120495 12.4770843894376 split increased to 2 itime 394578 itsplit 1 acceleration/energy drift too large 2.38480239342895 13.1199752968779 split increased to 2 itime 395603 itsplit 1 acceleration/energy drift too large 2.14106471026809 11.1634238685845 split increased to 2 itime 399654 itsplit 1 acceleration/energy drift too large 3.87420983662142 11.2328469509242 split increased to 2 itime 399688 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= 142.460937500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.50000 4 ACC 2 260.00000 0.25000 4 ACC 3 270.00000 0.75000 4 ACC 4 280.00000 0.50000 4 ACC 5 290.00000 0.50000 4 ACC 6 300.00000 0.75000 4 ACC 7 310.00000 0.25000 4 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 3.62879063489745 11.3726879107341 split increased to 2 itime 401911 itsplit 1 acceleration/energy drift too large 3.83128005380851 18.8527185980173 split increased to 2 itime 404738 itsplit 1 acceleration/energy drift too large 6.84876763576455 18.3076197665273 split increased to 2 itime 406320 itsplit 1 acceleration/energy drift too large 6.23893737344456 29.7665884764159 split increased to 2 itime 409693 itsplit 1 Velocities reset to random values, time 81999.80 acceleration/energy drift too large 6.94317789931435 24.1562724402242 split increased to 2 itime 410157 itsplit 1 acceleration/energy drift too large 4.75038198608123 12.6878147054932 split increased to 2 itime 413441 itsplit 1 acceleration/energy drift too large 5.00532861237243 18.9801598917239 split increased to 2 itime 414423 itsplit 1 acceleration/energy drift too large 5.18387383172627 21.5088212365371 split increased to 2 itime 416564 itsplit 1 acceleration/energy drift too large 2.09427561159459 14.1458062716582 split increased to 2 itime 416565 itsplit 1 acceleration/energy drift too large 5.30026512972403 20.3879466711402 split increased to 2 itime 416953 itsplit 1 acceleration/energy drift too large 4.94713599932680 15.0961607089128 split increased to 2 itime 419770 itsplit 1 Velocities reset to random values, time 83999.80 acceleration/energy drift too large 6.06698386898860 41.4235383078940 split increased to 2 itime 422395 itsplit 1 acceleration/energy drift too large 4.83478667771307 10.3982241143725 split increased to 2 itime 428203 itsplit 1 Velocities reset to random values, time 85999.80 acceleration/energy drift too large 3.33031499015028 12.3712866868007 split increased to 2 itime 431263 itsplit 1 acceleration/energy drift too large 3.63731165868643 10.5860117716555 split increased to 2 itime 431264 itsplit 1 acceleration/energy drift too large 3.43252418253940 19.3120911306159 split increased to 2 itime 431520 itsplit 1 acceleration/energy drift too large 6.19089250439513 24.6808493067568 split increased to 2 itime 431888 itsplit 1 acceleration/energy drift too large 5.94335260798323 24.5640816556562 split increased to 2 itime 434899 itsplit 1 acceleration/energy drift too large 5.06849058361980 10.4508618168476 split increased to 2 itime 435111 itsplit 1 acceleration/energy drift too large 5.19278424714480 10.0713148849589 split increased to 2 itime 436049 itsplit 1 acceleration/energy drift too large 2.53687049910824 11.1471566685503 split increased to 2 itime 437055 itsplit 1 Velocities reset to random values, time 87999.80 acceleration/energy drift too large 9.00832456281566 39.0244773752017 split increased to 2 itime 444806 itsplit 1 acceleration/energy drift too large 5.27497464376322 11.8638833534489 split increased to 2 itime 447593 itsplit 1 acceleration/energy drift too large 3.47720917348186 25.8790276910957 split increased to 2 itime 447691 itsplit 1 acceleration/energy drift too large 2.60017122428666 20.5146486423323 split increased to 2 itime 448342 itsplit 1 acceleration/energy drift too large 9.48862639957749 40.4154214791140 split increased to 2 itime 448442 itsplit 1 acceleration/energy drift too large 4.48830883065839 11.6300831685520 split increased to 2 itime 448501 itsplit 1 acceleration/energy drift too large 5.13540906115893 11.5240066649228 split increased to 2 itime 449227 itsplit 1 acceleration/energy drift too large 2.22565326747554 11.1672103491839 split increased to 2 itime 449455 itsplit 1 acceleration/energy drift too large 4.39111613417782 12.0713376880061 split increased to 2 itime 449690 itsplit 1 Velocities reset to random values, time 89999.80 acceleration/energy drift too large 5.36445562509416 19.4441121126973 split increased to 2 itime 451379 itsplit 1 acceleration/energy drift too large 6.95633249178906 29.7182246326064 split increased to 2 itime 452476 itsplit 1 acceleration/energy drift too large 3.67108792857462 12.7522429307410 split increased to 2 itime 452653 itsplit 1 acceleration/energy drift too large 8.22307936059203 31.4645878160414 split increased to 2 itime 452706 itsplit 1 acceleration/energy drift too large 6.51825635532967 19.5578562273435 split increased to 2 itime 456623 itsplit 1 acceleration/energy drift too large 6.78884708645836 19.4472101617543 split increased to 2 itime 459684 itsplit 1 Velocities reset to random values, time 91999.80 acceleration/energy drift too large 4.19885871418896 10.5858589940348 split increased to 2 itime 462258 itsplit 1 acceleration/energy drift too large 2.92341896885146 10.7983323065448 split increased to 2 itime 462937 itsplit 1 acceleration/energy drift too large 5.15589362211029 18.3776262233828 split increased to 2 itime 464260 itsplit 1 acceleration/energy drift too large 2.62737385810479 10.1077466483483 split increased to 2 itime 467577 itsplit 1 Velocities reset to random values, time 93999.80 acceleration/energy drift too large 9.10591682178211 38.8790210821244 split increased to 2 itime 470167 itsplit 1 acceleration/energy drift too large 5.54950864457635 12.0935023038862 split increased to 2 itime 471426 itsplit 1 acceleration/energy drift too large 9.61052374144209 46.9876451162806 split increased to 2 itime 471744 itsplit 1 acceleration/energy drift too large 4.51650063737859 12.7384117412545 split increased to 2 itime 473056 itsplit 1 acceleration/energy drift too large 4.70799033408715 15.5766361938741 split increased to 2 itime 474164 itsplit 1 acceleration/energy drift too large 3.09210997329972 10.4977372579611 split increased to 2 itime 475852 itsplit 1 acceleration/energy drift too large 4.50570283602948 18.1087511162190 split increased to 2 itime 476809 itsplit 1 acceleration/energy drift too large 5.52211524590005 14.0838327876463 split increased to 2 itime 476988 itsplit 1 acceleration/energy drift too large 5.95622977674675 15.0147314011965 split increased to 2 itime 477585 itsplit 1 Velocities reset to random values, time 95999.80 acceleration/energy drift too large 9.38485624893340 41.8068523479410 split increased to 2 itime 480663 itsplit 1 acceleration/energy drift too large 7.36508291333001 22.3162344905527 split increased to 2 itime 483142 itsplit 1 acceleration/energy drift too large 8.34760290628875 23.7910379685211 split increased to 2 itime 483145 itsplit 1 acceleration/energy drift too large 8.86066980158030 14.1228364413708 split increased to 2 itime 483146 itsplit 1 acceleration/energy drift too large 6.11327549291102 21.7358547121937 split increased to 2 itime 485855 itsplit 1 acceleration/energy drift too large 4.09466359201451 12.6956503200943 split increased to 2 itime 487185 itsplit 1 Velocities reset to random values, time 97999.80 acceleration/energy drift too large 3.26034275292186 21.3641759015587 split increased to 2 itime 490702 itsplit 1 acceleration/energy drift too large 4.43367129244187 26.4213769321996 split increased to 2 itime 490784 itsplit 1 acceleration/energy drift too large 7.79181572774895 32.2772462047394 split increased to 2 itime 491603 itsplit 1 acceleration/energy drift too large 1.92582148610853 11.7245513224044 split increased to 2 itime 491604 itsplit 1 acceleration/energy drift too large 2.30333369906865 11.0329965349217 split increased to 2 itime 492409 itsplit 1 acceleration/energy drift too large 4.24220102180116 14.7825495861750 split increased to 2 itime 494352 itsplit 1 acceleration/energy drift too large 5.97163138457609 19.7249168034969 split increased to 2 itime 499315 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= 177.890625000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.60000 5 ACC 2 260.00000 0.20000 5 ACC 3 270.00000 0.80000 5 ACC 4 280.00000 0.60000 5 ACC 5 290.00000 0.40000 5 ACC 6 300.00000 0.80000 5 ACC 7 310.00000 0.40000 5 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 0.000000000000000E+000 acceleration/energy drift too large 3.54654993979794 10.1294432920121 split increased to 2 itime 501814 itsplit 1 acceleration/energy drift too large 2.88368437521047 17.9740207617585 split increased to 2 itime 502248 itsplit 1 acceleration/energy drift too large 7.26855159994730 21.5375041319412 split increased to 2 itime 503023 itsplit 1 acceleration/energy drift too large 6.07904638165784 16.0765386608201 split increased to 2 itime 503731 itsplit 1 acceleration/energy drift too large 5.69478758956183 15.8636472274129 split increased to 2 itime 503924 itsplit 1 acceleration/energy drift too large 10.1517184206382 43.0925825052526 split increased to 2 itime 503966 itsplit 1 acceleration/energy drift too large 2.47781717835146 12.6369948743116 split increased to 2 itime 508606 itsplit 1 acceleration/energy drift too large 2.67012964683161 19.6419431994866 split increased to 2 itime 508664 itsplit 1 acceleration/energy drift too large 8.50516245159043 34.1747543965554 split increased to 2 itime 508884 itsplit 1 acceleration/energy drift too large 4.13620135294329 13.4805834430507 split increased to 2 itime 508886 itsplit 1 Velocities reset to random values, time 101999.80 acceleration/energy drift too large 4.23150575951494 12.5536747021630 split increased to 2 itime 512900 itsplit 1 acceleration/energy drift too large 8.18391125568681 29.6931699220623 split increased to 2 itime 513094 itsplit 1 acceleration/energy drift too large 2.41319507479394 13.5625796681227 split increased to 2 itime 513485 itsplit 1 acceleration/energy drift too large 1.96611909692508 13.4623239783597 split increased to 2 itime 513486 itsplit 1 acceleration/energy drift too large 4.01402222912094 10.0045183126524 split increased to 2 itime 516948 itsplit 1 acceleration/energy drift too large 4.78774367378956 12.0221480935469 split increased to 2 itime 517105 itsplit 1 Velocities reset to random values, time 103999.80 acceleration/energy drift too large 6.43392778749176 30.6535820665798 split increased to 2 itime 520536 itsplit 1 acceleration/energy drift too large 2.37030054151480 14.9183851901714 split increased to 2 itime 522416 itsplit 1 acceleration/energy drift too large 5.45933894403845 14.0328995490404 split increased to 2 itime 522972 itsplit 1 acceleration/energy drift too large 8.13904495291572 31.1855034483679 split increased to 2 itime 523169 itsplit 1 acceleration/energy drift too large 5.51917086691740 13.0274334973776 split increased to 2 itime 523170 itsplit 1 acceleration/energy drift too large 5.30830497228993 12.4517872663502 split increased to 2 itime 523732 itsplit 1 acceleration/energy drift too large 8.86575855584762 32.8820262851625 split increased to 2 itime 524144 itsplit 1 acceleration/energy drift too large 5.95112699870173 22.9514294170722 split increased to 2 itime 524300 itsplit 1 acceleration/energy drift too large 2.45427060917275 10.5823226666443 split increased to 2 itime 524966 itsplit 1 acceleration/energy drift too large 7.36867132337760 17.6015884792587 split increased to 2 itime 525376 itsplit 1 acceleration/energy drift too large 4.10055252504299 16.7212432431455 split increased to 2 itime 526936 itsplit 1 acceleration/energy drift too large 6.25697723237914 46.1790723352563 split increased to 2 itime 528267 itsplit 1 Velocities reset to random values, time 105999.80 acceleration/energy drift too large 7.00217970555907 24.9364648849732 split increased to 2 itime 530241 itsplit 1 acceleration/energy drift too large 4.88746332619350 14.1904404801229 split increased to 2 itime 531808 itsplit 1 acceleration/energy drift too large 6.32739540759335 10.2185677610189 split increased to 2 itime 535391 itsplit 1 acceleration/energy drift too large 5.54834625182724 21.5047293749282 split increased to 2 itime 535612 itsplit 1 acceleration/energy drift too large 2.51451342054439 13.8155316839765 split increased to 2 itime 536631 itsplit 1 acceleration/energy drift too large 1.92687141889596 10.7287727804255 split increased to 2 itime 537826 itsplit 1 acceleration/energy drift too large 4.73306036237058 11.2973421313719 split increased to 2 itime 539414 itsplit 1 acceleration/energy drift too large 3.13086907713985 13.0322806533096 split increased to 2 itime 539833 itsplit 1 Velocities reset to random values, time 107999.80 acceleration/energy drift too large 6.13901090925326 16.6214672472706 split increased to 2 itime 540688 itsplit 1 acceleration/energy drift too large 4.89057930391504 10.6467485205639 split increased to 2 itime 541382 itsplit 1 acceleration/energy drift too large 2.67983949492230 10.2739115654202 split increased to 2 itime 542068 itsplit 1 acceleration/energy drift too large 3.95429020620563 11.3589796386975 split increased to 2 itime 543809 itsplit 1 acceleration/energy drift too large 5.14807463247646 12.8381638082321 split increased to 2 itime 544207 itsplit 1 acceleration/energy drift too large 5.00192717208461 24.0124266753582 split increased to 2 itime 545448 itsplit 1 acceleration/energy drift too large 3.79751637323649 11.0080432174300 split increased to 2 itime 546472 itsplit 1 acceleration/energy drift too large 5.83773224203629 12.9933661936715 split increased to 2 itime 546603 itsplit 1 acceleration/energy drift too large 4.64078225548791 16.3552003222609 split increased to 2 itime 549011 itsplit 1 acceleration/energy drift too large 4.89754292898799 18.8058533552943 split increased to 2 itime 549072 itsplit 1 Velocities reset to random values, time 109999.80 acceleration/energy drift too large 2.72842946824660 10.1066686786438 split increased to 2 itime 552166 itsplit 1 acceleration/energy drift too large 2.45995995288942 15.7745790477996 split increased to 2 itime 552578 itsplit 1 acceleration/energy drift too large 2.91324123250213 10.3382167147394 split increased to 2 itime 553546 itsplit 1 acceleration/energy drift too large 5.72593577009804 12.2178025953519 split increased to 2 itime 553742 itsplit 1 acceleration/energy drift too large 2.32348447860099 12.8832003562691 split increased to 2 itime 554728 itsplit 1 acceleration/energy drift too large 2.65345228154351 11.9350568091264 split increased to 2 itime 556097 itsplit 1 acceleration/energy drift too large 5.40593823492931 18.0591145434685 split increased to 2 itime 556237 itsplit 1 acceleration/energy drift too large 2.48044627707574 13.3451732568760 split increased to 2 itime 557523 itsplit 1 acceleration/energy drift too large 7.17238817481010 20.8597683535904 split increased to 2 itime 558861 itsplit 1 acceleration/energy drift too large 4.16440538206498 16.8634965495816 split increased to 2 itime 558958 itsplit 1 Velocities reset to random values, time 111999.80 acceleration/energy drift too large 8.50162782931830 34.4242066338458 split increased to 2 itime 560531 itsplit 1 acceleration/energy drift too large 5.96129782693190 10.7992012905561 split increased to 2 itime 561508 itsplit 1 acceleration/energy drift too large 7.19540861290523 14.9834344175174 split increased to 2 itime 561659 itsplit 1 acceleration/energy drift too large 2.55062521633187 10.8182879824186 split increased to 2 itime 561938 itsplit 1 acceleration/energy drift too large 6.40921110041772 19.6864190050583 split increased to 2 itime 563940 itsplit 1 acceleration/energy drift too large 3.07089535596161 17.0208663558253 split increased to 2 itime 564149 itsplit 1 acceleration/energy drift too large 7.70813081060118 24.9084979112389 split increased to 2 itime 565114 itsplit 1 acceleration/energy drift too large 9.51478299117786 37.1779929889402 split increased to 2 itime 569115 itsplit 1 Velocities reset to random values, time 113999.80 acceleration/energy drift too large 2.11338207942155 14.4933323760914 split increased to 2 itime 570658 itsplit 1 acceleration/energy drift too large 1.44701745243612 12.7158276311942 split increased to 2 itime 570659 itsplit 1 acceleration/energy drift too large 5.42855806390507 10.8742475267334 split increased to 2 itime 570884 itsplit 1 acceleration/energy drift too large 4.40750343344509 12.8537564003751 split increased to 2 itime 571770 itsplit 1 acceleration/energy drift too large 2.60357457143584 12.0172387558219 split increased to 2 itime 572645 itsplit 1 acceleration/energy drift too large 4.28848790118803 22.9797536450850 split increased to 2 itime 574630 itsplit 1 acceleration/energy drift too large 2.94107489869127 14.7461231819051 split increased to 2 itime 575116 itsplit 1 acceleration/energy drift too large 4.76183281721667 17.5066907884071 split increased to 2 itime 576450 itsplit 1 acceleration/energy drift too large 3.00658263891984 16.5577826207041 split increased to 2 itime 576907 itsplit 1 acceleration/energy drift too large 4.02716639838540 18.8375298065064 split increased to 2 itime 578113 itsplit 1 acceleration/energy drift too large 6.14155914498378 21.8450504531363 split increased to 2 itime 578639 itsplit 1 acceleration/energy drift too large 3.25974255858672 12.0624313444593 split increased to 2 itime 578938 itsplit 1 Velocities reset to random values, time 115999.80 acceleration/energy drift too large 5.40949717213146 10.9479542465665 split increased to 2 itime 580478 itsplit 1 acceleration/energy drift too large 4.32405326738603 13.5297983710899 split increased to 2 itime 581250 itsplit 1 acceleration/energy drift too large 3.51821471873107 21.2232918901982 split increased to 2 itime 581474 itsplit 1 acceleration/energy drift too large 5.15572924184785 13.0842442905218 split increased to 2 itime 583124 itsplit 1 acceleration/energy drift too large 7.47881219708562 20.8939361685842 split increased to 2 itime 584573 itsplit 1 acceleration/energy drift too large 2.61158613580691 15.2064485792440 split increased to 2 itime 584705 itsplit 1 acceleration/energy drift too large 9.66270529177386 47.1687598825487 split increased to 2 itime 585247 itsplit 1 acceleration/energy drift too large 3.99636043375173 10.2474209124221 split increased to 2 itime 586145 itsplit 1 acceleration/energy drift too large 4.45149824304881 11.7627802907390 split increased to 2 itime 586557 itsplit 1 acceleration/energy drift too large 2.27782238712532 13.7626577018592 split increased to 2 itime 586858 itsplit 1 acceleration/energy drift too large 5.70052323789646 20.0999924867676 split increased to 2 itime 589054 itsplit 1 Velocities reset to random values, time 117999.80 acceleration/energy drift too large 4.25643984581520 17.2027984357466 split increased to 2 itime 592670 itsplit 1 acceleration/energy drift too large 3.62273908146870 10.2434900330675 split increased to 2 itime 592748 itsplit 1 acceleration/energy drift too large 7.01786000262888 15.7131867482425 split increased to 2 itime 593138 itsplit 1 acceleration/energy drift too large 4.64471840380518 11.4043754227864 split increased to 2 itime 593187 itsplit 1 acceleration/energy drift too large 5.18130550482570 13.9974558926156 split increased to 2 itime 593233 itsplit 1 acceleration/energy drift too large 5.31136065250286 11.0875910905249 split increased to 2 itime 594024 itsplit 1 acceleration/energy drift too large 6.29846923578178 16.4509275451319 split increased to 2 itime 595029 itsplit 1 acceleration/energy drift too large 5.57681569412490 14.1562832302298 split increased to 2 itime 598476 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= 213.578125000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.50000 6 ACC 2 260.00000 0.16667 6 ACC 3 270.00000 0.83333 6 ACC 4 280.00000 0.50000 6 ACC 5 290.00000 0.33333 6 ACC 6 300.00000 0.83333 6 ACC 7 310.00000 0.33333 6 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 10.1826697391455 41.7912454451226 split increased to 2 itime 605679 itsplit 1 acceleration/energy drift too large 2.08191847532473 16.0499589327684 split increased to 2 itime 605806 itsplit 1 acceleration/energy drift too large 4.36542313451260 11.1842159532898 split increased to 2 itime 607158 itsplit 1 acceleration/energy drift too large 4.05636278565401 10.4811795051820 split increased to 2 itime 607409 itsplit 1 acceleration/energy drift too large 6.00755839767339 22.7194391885864 split increased to 2 itime 609689 itsplit 1 Velocities reset to random values, time 121999.80 acceleration/energy drift too large 5.26702643319799 21.0188876596244 split increased to 2 itime 610980 itsplit 1 acceleration/energy drift too large 3.49993517070752 14.9208667751879 split increased to 2 itime 611902 itsplit 1 acceleration/energy drift too large 5.30787101647502 17.3073284456886 split increased to 2 itime 612610 itsplit 1 acceleration/energy drift too large 4.93408758467702 13.8414734468874 split increased to 2 itime 614457 itsplit 1 acceleration/energy drift too large 5.81231821842087 13.2703779255864 split increased to 2 itime 614584 itsplit 1 acceleration/energy drift too large 4.28429651093703 11.0344302507079 split increased to 2 itime 615238 itsplit 1 acceleration/energy drift too large 6.11019596537981 18.3339914707745 split increased to 2 itime 617134 itsplit 1 acceleration/energy drift too large 2.88663199403542 18.6840947697553 split increased to 2 itime 617177 itsplit 1 Velocities reset to random values, time 123999.80 acceleration/energy drift too large 7.06655452772110 20.7340333908513 split increased to 2 itime 620114 itsplit 1 acceleration/energy drift too large 4.10846101780947 11.2753675354034 split increased to 2 itime 626157 itsplit 1 acceleration/energy drift too large 1.29598157690236 10.3491236642465 split increased to 2 itime 627305 itsplit 1 acceleration/energy drift too large 6.65521836251923 34.5084464911337 split increased to 2 itime 627811 itsplit 1 acceleration/energy drift too large 4.99877099232653 16.9679027324202 split increased to 2 itime 628698 itsplit 1 acceleration/energy drift too large 7.01432377711968 16.6107616474003 split increased to 2 itime 629441 itsplit 1 acceleration/energy drift too large 3.07969288257490 13.9505957060182 split increased to 2 itime 629648 itsplit 1 Velocities reset to random values, time 125999.80 acceleration/energy drift too large 5.41015268510765 13.2926677539453 split increased to 2 itime 633434 itsplit 1 acceleration/energy drift too large 8.13336972974411 26.3613037135260 split increased to 2 itime 633598 itsplit 1 acceleration/energy drift too large 6.19913371792766 16.5623538038670 split increased to 2 itime 633797 itsplit 1 acceleration/energy drift too large 3.55405865323335 10.9466488262826 split increased to 2 itime 633951 itsplit 1 acceleration/energy drift too large 5.91222396039697 38.5389846391381 split increased to 2 itime 634129 itsplit 1 acceleration/energy drift too large 8.41007722233682 33.8489690773965 split increased to 2 itime 634882 itsplit 1 acceleration/energy drift too large 5.50281701867223 11.6766803988950 split increased to 2 itime 635205 itsplit 1 acceleration/energy drift too large 2.54220302850923 14.5312745778162 split increased to 2 itime 637020 itsplit 1 Velocities reset to random values, time 127999.80 acceleration/energy drift too large 6.57732641563244 30.9490136704118 split increased to 2 itime 642327 itsplit 1 acceleration/energy drift too large 2.25341650320517 11.9688353824046 split increased to 2 itime 642675 itsplit 1 acceleration/energy drift too large 5.10118204447355 17.2848132575282 split increased to 2 itime 644932 itsplit 1 acceleration/energy drift too large 1.97854392557908 11.3176474866967 split increased to 2 itime 645723 itsplit 1 acceleration/energy drift too large 4.69449860319236 16.8170439706153 split increased to 2 itime 647485 itsplit 1 Velocities reset to random values, time 129999.80 acceleration/energy drift too large 2.32708578468694 12.1877761595727 split increased to 2 itime 651757 itsplit 1 acceleration/energy drift too large 6.95884308815614 20.6067157789001 split increased to 2 itime 652326 itsplit 1 acceleration/energy drift too large 6.54617246651483 14.1981421851662 split increased to 2 itime 655794 itsplit 1 acceleration/energy drift too large 7.04776117156244 19.0312841917958 split increased to 2 itime 655987 itsplit 1 acceleration/energy drift too large 6.35310973070588 17.3514414665284 split increased to 2 itime 656002 itsplit 1 acceleration/energy drift too large 8.10615608132612 24.5054745339687 split increased to 2 itime 657169 itsplit 1 Velocities reset to random values, time 131999.80 acceleration/energy drift too large 7.92456459725167 29.9204664741467 split increased to 2 itime 662268 itsplit 1 acceleration/energy drift too large 4.68401598803802 14.1284272673549 split increased to 2 itime 662269 itsplit 1 acceleration/energy drift too large 5.66997471279058 12.9172560980604 split increased to 2 itime 662517 itsplit 1 acceleration/energy drift too large 4.42091752728146 21.3600989437071 split increased to 2 itime 662518 itsplit 1 acceleration/energy drift too large 2.92242286571764 10.1222064510257 split increased to 2 itime 662546 itsplit 1 acceleration/energy drift too large 2.40251819154470 10.0155988389765 split increased to 2 itime 662554 itsplit 1 acceleration/energy drift too large 4.13888655550485 10.2073235737841 split increased to 2 itime 662564 itsplit 1 acceleration/energy drift too large 4.07277182187866 12.7474719501635 split increased to 2 itime 664125 itsplit 1 acceleration/energy drift too large 6.38090765019453 19.1191742433534 split increased to 2 itime 666765 itsplit 1 acceleration/energy drift too large 6.11219526753053 17.8098594205163 split increased to 2 itime 667516 itsplit 1 acceleration/energy drift too large 5.63757747609390 19.2680341424867 split increased to 2 itime 669523 itsplit 1 Velocities reset to random values, time 133999.80 acceleration/energy drift too large 3.43226426251918 14.6021826966332 split increased to 2 itime 671150 itsplit 1 acceleration/energy drift too large 12.2954901721432 79.3717978001933 split increased to 2 itime 671813 itsplit 1 acceleration/energy drift too large 5.95052503323907 14.1723596494248 split increased to 2 itime 674212 itsplit 1 acceleration/energy drift too large 7.88411043575611 25.5247921278167 split increased to 2 itime 675776 itsplit 1 acceleration/energy drift too large 0.372480997022055 14.8861655663944 split increased to 2 itime 675777 itsplit 1 acceleration/energy drift too large 8.95457109688312 36.4279299888510 split increased to 2 itime 676854 itsplit 1 acceleration/energy drift too large 4.65139313435401 13.8851308471196 split increased to 2 itime 679541 itsplit 1 acceleration/energy drift too large 6.62564046877236 20.2017265780920 split increased to 2 itime 679619 itsplit 1 Velocities reset to random values, time 135999.80 acceleration/energy drift too large 5.01735617679267 10.9208452140704 split increased to 2 itime 681524 itsplit 1 acceleration/energy drift too large 5.41271132497750 17.5846672840452 split increased to 2 itime 683351 itsplit 1 acceleration/energy drift too large 5.78507915999790 25.7078840278376 split increased to 2 itime 684644 itsplit 1 acceleration/energy drift too large 1.82286914072632 12.0173232854089 split increased to 2 itime 684645 itsplit 1 acceleration/energy drift too large 6.60474337292753 14.9237180084655 split increased to 2 itime 684768 itsplit 1 acceleration/energy drift too large 7.45696695677698 19.8958136395302 split increased to 2 itime 686851 itsplit 1 acceleration/energy drift too large 9.00412483112036 37.8041172989329 split increased to 2 itime 687712 itsplit 1 Velocities reset to random values, time 137999.80 acceleration/energy drift too large 5.42042513785700 10.9847664127414 split increased to 2 itime 690057 itsplit 1 acceleration/energy drift too large 6.37635022065840 16.1386143111427 split increased to 2 itime 693484 itsplit 1 acceleration/energy drift too large 3.81401772570808 12.4526391448514 split increased to 2 itime 693634 itsplit 1 acceleration/energy drift too large 2.94644550321027 16.6975362010955 split increased to 2 itime 694582 itsplit 1 acceleration/energy drift too large 6.36073906302701 17.3368459504827 split increased to 2 itime 696406 itsplit 1 acceleration/energy drift too large 2.21343915119910 12.0894867567105 split increased to 2 itime 697437 itsplit 1 acceleration/energy drift too large 7.17585688050955 20.2696080350779 split increased to 2 itime 697999 itsplit 1 acceleration/energy drift too large 7.26916911969444 33.7825686222350 split increased to 2 itime 698424 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= 249.257812500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.42857 7 ACC 2 260.00000 0.28571 7 ACC 3 270.00000 0.71429 7 ACC 4 280.00000 0.57143 7 ACC 5 290.00000 0.42857 7 ACC 6 300.00000 0.85714 7 ACC 7 310.00000 0.42857 7 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 2.98030284213297 15.1625602762865 split increased to 2 itime 700751 itsplit 1 acceleration/energy drift too large 5.71090383793302 37.3191778288062 split increased to 2 itime 701505 itsplit 1 acceleration/energy drift too large 5.47028002333940 11.1668265589130 split increased to 2 itime 705012 itsplit 1 acceleration/energy drift too large 9.24381737363695 27.4756289788624 split increased to 2 itime 705930 itsplit 1 acceleration/energy drift too large 3.07612046218623 11.3688275786235 split increased to 2 itime 707032 itsplit 1 acceleration/energy drift too large 3.16344110320531 15.8654053534958 split increased to 2 itime 708083 itsplit 1 Velocities reset to random values, time 141999.80 acceleration/energy drift too large 4.31813701557933 11.0040763052800 split increased to 2 itime 714449 itsplit 1 acceleration/energy drift too large 6.15219731653343 16.2775778065772 split increased to 2 itime 714513 itsplit 1 acceleration/energy drift too large 5.62602409791245 15.3081702771435 split increased to 2 itime 714970 itsplit 1 acceleration/energy drift too large 10.3337553633305 60.6317231587854 split increased to 2 itime 717330 itsplit 1 acceleration/energy drift too large 11.8189391522868 45.9471319802159 split increased to 2 itime 717463 itsplit 1 acceleration/energy drift too large 5.23165544000571 19.7176326964173 split increased to 2 itime 718683 itsplit 1 Velocities reset to random values, time 143999.80 acceleration/energy drift too large 4.25044698354245 12.1658595264425 split increased to 2 itime 720033 itsplit 1 acceleration/energy drift too large 3.93007472495615 10.6593026675390 split increased to 2 itime 721778 itsplit 1 acceleration/energy drift too large 2.65567495445656 15.0880133447686 split increased to 2 itime 722094 itsplit 1 acceleration/energy drift too large 2.16350490198909 11.4767823983636 split increased to 2 itime 722428 itsplit 1 acceleration/energy drift too large 2.15690707487652 11.3328956959234 split increased to 2 itime 722967 itsplit 1 acceleration/energy drift too large 5.97179433211245 40.5769848113480 split increased to 2 itime 723118 itsplit 1 acceleration/energy drift too large 2.03192581473556 12.3029425492832 split increased to 2 itime 723298 itsplit 1 acceleration/energy drift too large 4.37978608946097 13.0289485268622 split increased to 2 itime 725763 itsplit 1 acceleration/energy drift too large 4.70746540846082 19.4115332750815 split increased to 2 itime 729651 itsplit 1 Velocities reset to random values, time 145999.80 acceleration/energy drift too large 5.67933642369643 27.5545898543466 split increased to 2 itime 731182 itsplit 1 acceleration/energy drift too large 4.91044429163533 11.0650290855092 split increased to 2 itime 732689 itsplit 1 acceleration/energy drift too large 12.9313349885834 100.855055605818 split increased to 2 itime 732859 itsplit 1 acceleration/energy drift too large 5.40047850955713 21.0988120024570 split increased to 2 itime 734056 itsplit 1 acceleration/energy drift too large 5.95903448404934 17.2289731746325 split increased to 2 itime 737306 itsplit 1 acceleration/energy drift too large 6.10195582226718 15.5496311020804 split increased to 2 itime 739478 itsplit 1 Velocities reset to random values, time 147999.80 acceleration/energy drift too large 3.29104758174081 14.9752252848966 split increased to 2 itime 741883 itsplit 1 acceleration/energy drift too large 6.83006285721295 22.3448230630498 split increased to 2 itime 744246 itsplit 1 acceleration/energy drift too large 5.20318600541056 16.5943072177434 split increased to 2 itime 748159 itsplit 1 acceleration/energy drift too large 4.91874754998559 16.9446576882692 split increased to 2 itime 748611 itsplit 1 Velocities reset to random values, time 149999.80 acceleration/energy drift too large 4.90632846478618 12.3860408695595 split increased to 2 itime 751255 itsplit 1 acceleration/energy drift too large 2.13094731061705 11.6376590061327 split increased to 2 itime 751297 itsplit 1 acceleration/energy drift too large 3.14145091217738 10.5515283532828 split increased to 2 itime 752267 itsplit 1 acceleration/energy drift too large 3.20054215997908 10.2709420079259 split increased to 2 itime 754025 itsplit 1 acceleration/energy drift too large 4.36258999523956 10.6268256606986 split increased to 2 itime 754800 itsplit 1 acceleration/energy drift too large 4.89841056859108 11.0970275163120 split increased to 2 itime 758419 itsplit 1 acceleration/energy drift too large 6.50686821938340 24.8598229314704 split increased to 2 itime 759009 itsplit 1 acceleration/energy drift too large 4.87447668097329 15.2778211283157 split increased to 2 itime 759796 itsplit 1 Velocities reset to random values, time 151999.80 acceleration/energy drift too large 7.55516668868715 26.1276470926576 split increased to 2 itime 760111 itsplit 1 acceleration/energy drift too large 4.38657781232892 12.3918964220736 split increased to 2 itime 762997 itsplit 1 acceleration/energy drift too large 5.44902172386597 25.2894990201077 split increased to 2 itime 764814 itsplit 1 acceleration/energy drift too large 4.17481262091874 14.5503151767629 split increased to 2 itime 765159 itsplit 1 acceleration/energy drift too large 7.10709340958972 20.8273817741899 split increased to 2 itime 766245 itsplit 1 acceleration/energy drift too large 1.99202461567939 11.5165242173635 split increased to 2 itime 766944 itsplit 1 acceleration/energy drift too large 10.7704259176221 59.1151013026033 split increased to 2 itime 768829 itsplit 1 Velocities reset to random values, time 153999.80 acceleration/energy drift too large 5.56734469738377 11.8985602662016 split increased to 2 itime 772340 itsplit 1 acceleration/energy drift too large 6.87876777297084 13.4702023046572 split increased to 2 itime 772588 itsplit 1 acceleration/energy drift too large 3.12887624603101 23.8560634665886 split increased to 2 itime 774152 itsplit 1 acceleration/energy drift too large 8.13171328729888 21.1590630147549 split increased to 2 itime 777549 itsplit 1 acceleration/energy drift too large 5.66291753397399 13.1637639245027 split increased to 2 itime 778844 itsplit 1 acceleration/energy drift too large 3.03009952632132 10.0947303704778 split increased to 2 itime 779555 itsplit 1 acceleration/energy drift too large 6.24453833384427 16.5653679697955 split increased to 2 itime 779924 itsplit 1 Velocities reset to random values, time 155999.80 acceleration/energy drift too large 5.34219953382690 21.4856701496654 split increased to 2 itime 783634 itsplit 1 acceleration/energy drift too large 4.93612441773943 16.6268415803952 split increased to 2 itime 783995 itsplit 1 acceleration/energy drift too large 7.04852799570965 28.1098831525805 split increased to 2 itime 784894 itsplit 1 acceleration/energy drift too large 10.5130498736519 39.7610736528728 split increased to 2 itime 785437 itsplit 1 acceleration/energy drift too large 3.32516950419957 10.2036419622450 split increased to 2 itime 786886 itsplit 1 acceleration/energy drift too large 2.94948989509331 12.4765753196234 split increased to 2 itime 786963 itsplit 1 acceleration/energy drift too large 4.32448863635818 11.8264753727095 split increased to 2 itime 788845 itsplit 1 acceleration/energy drift too large 4.52540042756541 12.6614827064288 split increased to 2 itime 789268 itsplit 1 Velocities reset to random values, time 157999.80 acceleration/energy drift too large 5.62149948857307 12.2612513625804 split increased to 2 itime 793341 itsplit 1 acceleration/energy drift too large 5.11499748938699 12.4045664173420 split increased to 2 itime 794942 itsplit 1 acceleration/energy drift too large 13.9429346987763 90.5408992953032 split increased to 2 itime 795090 itsplit 1 acceleration/energy drift too large 9.02888476170483 37.5845641189447 split increased to 2 itime 795311 itsplit 1 acceleration/energy drift too large 6.94264289745198 29.5273436000324 split increased to 2 itime 796331 itsplit 1 acceleration/energy drift too large 6.24721694829120 18.8469619626446 split increased to 2 itime 798177 itsplit 1 acceleration/energy drift too large 3.80713794876263 16.5316594353654 split increased to 2 itime 799235 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= 284.714843750000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.37500 8 ACC 2 260.00000 0.37500 8 ACC 3 270.00000 0.62500 8 ACC 4 280.00000 0.50000 8 ACC 5 290.00000 0.37500 8 ACC 6 300.00000 0.87500 8 ACC 7 310.00000 0.37500 8 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 10.0144928350343 46.0587983630557 split increased to 2 itime 800184 itsplit 1 acceleration/energy drift too large 9.67913428379612 34.6125778474216 split increased to 2 itime 801078 itsplit 1 acceleration/energy drift too large 9.21822915315924 38.5430256778914 split increased to 2 itime 801252 itsplit 1 acceleration/energy drift too large 3.67098221682610 10.8190379030996 split increased to 2 itime 801610 itsplit 1 acceleration/energy drift too large 7.46207851205996 21.8674945487901 split increased to 2 itime 801703 itsplit 1 acceleration/energy drift too large 4.22127223841129 10.6341862990473 split increased to 2 itime 802426 itsplit 1 acceleration/energy drift too large 5.92361270627371 20.5542569512312 split increased to 2 itime 802493 itsplit 1 acceleration/energy drift too large 3.67889473156751 17.9970430020042 split increased to 2 itime 803169 itsplit 1 acceleration/energy drift too large 4.84987462231309 22.0695578112414 split increased to 2 itime 803170 itsplit 1 acceleration/energy drift too large 2.80880270899010 11.6125877540408 split increased to 2 itime 803173 itsplit 1 acceleration/energy drift too large 2.20069399925816 11.7540052799904 split increased to 2 itime 803175 itsplit 1 acceleration/energy drift too large 1.93841311218965 10.9673103458157 split increased to 2 itime 803188 itsplit 1 acceleration/energy drift too large 3.74890290266633 10.5486545721318 split increased to 2 itime 804154 itsplit 1 acceleration/energy drift too large 2.02720356783407 10.7992613063375 split increased to 2 itime 804449 itsplit 1 acceleration/energy drift too large 3.98562293117618 11.7553732630033 split increased to 2 itime 809902 itsplit 1 Velocities reset to random values, time 161999.80 acceleration/energy drift too large 4.87096072638309 11.0529459915446 split increased to 2 itime 810039 itsplit 1 acceleration/energy drift too large 8.68373774528801 36.1761213781448 split increased to 2 itime 810230 itsplit 1 acceleration/energy drift too large 2.57542470724827 13.8931363367199 split increased to 2 itime 810750 itsplit 1 acceleration/energy drift too large 6.00809410175134 16.9402968357086 split increased to 2 itime 811054 itsplit 1 acceleration/energy drift too large 8.44652581265838 36.5064080816514 split increased to 2 itime 815721 itsplit 1 acceleration/energy drift too large 4.33950604697843 15.5786657428535 split increased to 2 itime 815935 itsplit 1 acceleration/energy drift too large 5.11413516920619 14.0176182280197 split increased to 2 itime 816204 itsplit 1 acceleration/energy drift too large 4.19454483712278 13.9354615863791 split increased to 2 itime 818031 itsplit 1 acceleration/energy drift too large 4.91974594897374 13.7280143898247 split increased to 2 itime 818611 itsplit 1 acceleration/energy drift too large 9.87312029791632 47.4730941113071 split increased to 2 itime 819993 itsplit 1 Velocities reset to random values, time 163999.80 acceleration/energy drift too large 15.9377741735990 109.981516963496 split increased to 2 itime 821120 itsplit 1 acceleration/energy drift too large 6.63074424140523 18.0853507699415 split increased to 2 itime 823678 itsplit 1 acceleration/energy drift too large 10.9591344221380 47.1431574731655 split increased to 2 itime 824191 itsplit 1 acceleration/energy drift too large 9.25693752368486 39.1341075826864 split increased to 2 itime 824789 itsplit 1 acceleration/energy drift too large 8.71849456054369 48.4489544063948 split increased to 2 itime 824966 itsplit 1 acceleration/energy drift too large 3.08827201160116 11.0151583449631 split increased to 2 itime 825055 itsplit 1 acceleration/energy drift too large 4.56866495478599 10.8991465341668 split increased to 2 itime 825258 itsplit 1 acceleration/energy drift too large 5.25658901429289 12.4805350901147 split increased to 2 itime 825714 itsplit 1 acceleration/energy drift too large 4.39111907265103 14.4790466575285 split increased to 2 itime 825921 itsplit 1 acceleration/energy drift too large 3.24206116704603 11.3722546117671 split increased to 2 itime 827097 itsplit 1 acceleration/energy drift too large 8.51993720113998 30.6829649707022 split increased to 2 itime 828015 itsplit 1 Velocities reset to random values, time 165999.80 acceleration/energy drift too large 6.42081101076982 13.0099269447534 split increased to 2 itime 830819 itsplit 1 acceleration/energy drift too large 1.80776064873616 12.7339395517631 split increased to 2 itime 832377 itsplit 1 acceleration/energy drift too large 4.38988888384274 10.5957972553764 split increased to 2 itime 835491 itsplit 1 acceleration/energy drift too large 5.89014982060224 19.0520818918456 split increased to 2 itime 837427 itsplit 1 acceleration/energy drift too large 4.50201334973297 13.8031191957497 split increased to 2 itime 838631 itsplit 1 acceleration/energy drift too large 5.35229876809666 16.2490178645464 split increased to 2 itime 838981 itsplit 1 acceleration/energy drift too large 4.34739476454139 12.0288458334222 split increased to 2 itime 839489 itsplit 1 acceleration/energy drift too large 3.52465961063615 29.2643078228743 split increased to 2 itime 839626 itsplit 1 Velocities reset to random values, time 167999.80 acceleration/energy drift too large 5.31246185846708 13.2134611432005 split increased to 2 itime 844267 itsplit 1 acceleration/energy drift too large 4.22856339790588 14.1090669451684 split increased to 2 itime 844314 itsplit 1 acceleration/energy drift too large 4.49850003855273 12.9163836747232 split increased to 2 itime 845704 itsplit 1 acceleration/energy drift too large 6.30249494047512 28.5434324617584 split increased to 2 itime 846302 itsplit 1 acceleration/energy drift too large 6.16627206706531 16.1676641049598 split increased to 2 itime 848318 itsplit 1 acceleration/energy drift too large 6.66465120740014 12.4535768412289 split increased to 2 itime 848319 itsplit 1 acceleration/energy drift too large 2.60168164857416 10.4093413097888 split increased to 2 itime 848695 itsplit 1 acceleration/energy drift too large 5.26486794470177 18.9598815595068 split increased to 2 itime 849188 itsplit 1 Velocities reset to random values, time 169999.80 acceleration/energy drift too large 13.0298598742974 81.2739308835526 split increased to 2 itime 852754 itsplit 1 acceleration/energy drift too large 2.67524326156509 10.4738163225106 split increased to 2 itime 853951 itsplit 1 acceleration/energy drift too large 8.11850618245344 29.5064693231293 split increased to 2 itime 854001 itsplit 1 acceleration/energy drift too large 4.33256648949501 15.1909652602891 split increased to 2 itime 854838 itsplit 1 acceleration/energy drift too large 4.89987181187006 13.3045706312367 split increased to 2 itime 855379 itsplit 1 acceleration/energy drift too large 5.21325164170653 13.6051554895195 split increased to 2 itime 856375 itsplit 1 Velocities reset to random values, time 171999.80 acceleration/energy drift too large 5.62253943151261 12.0553154785889 split increased to 2 itime 861835 itsplit 1 acceleration/energy drift too large 11.5098905658010 64.1297798385964 split increased to 2 itime 864256 itsplit 1 acceleration/energy drift too large 5.95422846572068 24.4111412286555 split increased to 2 itime 864867 itsplit 1 acceleration/energy drift too large 10.0059611936565 48.6694628288689 split increased to 2 itime 864939 itsplit 1 acceleration/energy drift too large 6.07239160356396 18.1367592963171 split increased to 2 itime 864943 itsplit 1 acceleration/energy drift too large 6.79703251635262 28.0780028472701 split increased to 2 itime 864997 itsplit 1 acceleration/energy drift too large 6.44054448083824 25.6458618868649 split increased to 2 itime 865365 itsplit 1 acceleration/energy drift too large 12.8479733705808 82.3356861497736 split increased to 2 itime 865795 itsplit 1 acceleration/energy drift too large 5.67198100582150 14.3635669094613 split increased to 2 itime 867993 itsplit 1 acceleration/energy drift too large 2.55873507151801 13.5959987744691 split increased to 4 itime 867993 itsplit 1 acceleration/energy drift too large 6.66925046678723 20.7174585512437 split increased to 2 itime 868118 itsplit 1 acceleration/energy drift too large 4.85842984150068 13.7407619414036 split increased to 2 itime 868119 itsplit 1 acceleration/energy drift too large 6.18123136936699 21.0148994320121 split increased to 2 itime 868502 itsplit 1 Velocities reset to random values, time 173999.80 acceleration/energy drift too large 4.09960289409584 11.6845142764567 split increased to 2 itime 870938 itsplit 1 acceleration/energy drift too large 11.8856629740383 55.6837205809688 split increased to 2 itime 871743 itsplit 1 acceleration/energy drift too large 2.77141098975897 18.7426992074569 split increased to 2 itime 872184 itsplit 1 acceleration/energy drift too large 5.58055059921596 21.5082750442444 split increased to 2 itime 876225 itsplit 1 acceleration/energy drift too large 7.07838364728875 23.3185474257782 split increased to 2 itime 879149 itsplit 1 Velocities reset to random values, time 175999.80 acceleration/energy drift too large 6.06450737161128 13.8408393935212 split increased to 2 itime 880213 itsplit 1 acceleration/energy drift too large 2.44083328422809 12.1873872312791 split increased to 2 itime 880617 itsplit 1 acceleration/energy drift too large 5.70632419071672 22.5344102485511 split increased to 2 itime 881321 itsplit 1 acceleration/energy drift too large 11.1364225980696 52.9374407554207 split increased to 2 itime 882624 itsplit 1 acceleration/energy drift too large 2.69404868633411 25.0314716667771 split increased to 2 itime 882625 itsplit 1 acceleration/energy drift too large 4.07903262043377 15.9981522958248 split increased to 2 itime 882991 itsplit 1 acceleration/energy drift too large 2.37776622328486 14.9803005430461 split increased to 2 itime 883565 itsplit 1 acceleration/energy drift too large 4.49678843943006 16.5047470689385 split increased to 2 itime 883611 itsplit 1 acceleration/energy drift too large 3.78563460593629 10.1430873009548 split increased to 2 itime 884211 itsplit 1 acceleration/energy drift too large 7.01878127577334 25.0847236387067 split increased to 2 itime 886074 itsplit 1 acceleration/energy drift too large 3.80158872123838 10.2068109271512 split increased to 2 itime 886373 itsplit 1 acceleration/energy drift too large 4.28239650572156 11.2597787978187 split increased to 2 itime 886596 itsplit 1 acceleration/energy drift too large 5.40465436969291 28.6547312076001 split increased to 2 itime 887871 itsplit 1 acceleration/energy drift too large 4.31923143103046 24.3273951567461 split increased to 2 itime 888818 itsplit 1 acceleration/energy drift too large 4.72528147016538 12.9551567293694 split increased to 2 itime 889722 itsplit 1 acceleration/energy drift too large 5.46098934370341 20.6799348266644 split increased to 2 itime 889962 itsplit 1 Velocities reset to random values, time 177999.80 acceleration/energy drift too large 7.51819480280164 29.1817566363804 split increased to 2 itime 892426 itsplit 1 acceleration/energy drift too large 5.97703001722951 23.9506153447269 split increased to 2 itime 892798 itsplit 1 acceleration/energy drift too large 5.60817642161658 14.9382905827300 split increased to 2 itime 893794 itsplit 1 acceleration/energy drift too large 4.67524066026650 22.3634233745264 split increased to 2 itime 894416 itsplit 1 acceleration/energy drift too large 3.60360993414457 10.3499576745828 split increased to 2 itime 894474 itsplit 1 acceleration/energy drift too large 5.34485999833850 15.9867071301139 split increased to 2 itime 894852 itsplit 1 acceleration/energy drift too large 2.16109195155465 11.7355654251027 split increased to 2 itime 895621 itsplit 1 acceleration/energy drift too large 7.31402839055161 24.9696298679990 split increased to 2 itime 896353 itsplit 1 acceleration/energy drift too large 3.99662110447582 11.7729831903406 split increased to 2 itime 897081 itsplit 1 acceleration/energy drift too large 2.62587035061923 10.5111213158179 split increased to 2 itime 897608 itsplit 1 acceleration/energy drift too large 3.30003708238771 13.2445009837186 split increased to 2 itime 897702 itsplit 1 acceleration/energy drift too large 6.88890173447555 23.3801083945728 split increased to 2 itime 899814 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= 320.140625000000 0.000000000000000E+000 REMD writing rst time= 7.812500000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.44444 9 ACC 2 260.00000 0.33333 9 ACC 3 270.00000 0.66667 9 ACC 4 280.00000 0.44444 9 ACC 5 290.00000 0.33333 9 ACC 6 300.00000 0.88889 9 ACC 7 310.00000 0.44444 9 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 4.02102462039751 15.5158845418606 split increased to 2 itime 900017 itsplit 1 acceleration/energy drift too large 9.95066889248625 38.2856474988534 split increased to 2 itime 900631 itsplit 1 acceleration/energy drift too large 7.26772023845555 19.7873137722317 split increased to 2 itime 901933 itsplit 1 acceleration/energy drift too large 5.53284030360315 14.9272744165065 split increased to 2 itime 904350 itsplit 1 acceleration/energy drift too large 5.92931777397568 12.2224770238185 split increased to 2 itime 904769 itsplit 1 acceleration/energy drift too large 3.61806117379579 11.2035566868003 split increased to 2 itime 905337 itsplit 1 acceleration/energy drift too large 3.65666446572350 12.0245910820428 split increased to 2 itime 905566 itsplit 1 acceleration/energy drift too large 4.81188412293407 27.1815982405668 split increased to 2 itime 905770 itsplit 1 acceleration/energy drift too large 9.44011008821913 44.6930462719070 split increased to 2 itime 907564 itsplit 1 Velocities reset to random values, time 181999.80 acceleration/energy drift too large 3.47935913884670 10.9130364521585 split increased to 2 itime 910167 itsplit 1 acceleration/energy drift too large 5.86804986697991 19.7405569363795 split increased to 2 itime 911148 itsplit 1 acceleration/energy drift too large 7.39829212836566 29.5947845868958 split increased to 2 itime 911179 itsplit 1 acceleration/energy drift too large 4.74640450390593 14.6558230328883 split increased to 2 itime 916329 itsplit 1 Velocities reset to random values, time 183999.80 acceleration/energy drift too large 8.33768525225879 26.7601376909023 split increased to 2 itime 923259 itsplit 1 acceleration/energy drift too large 5.00286295485396 12.2284963291578 split increased to 2 itime 924468 itsplit 1 acceleration/energy drift too large 4.36210392322541 11.1720820582765 split increased to 2 itime 924764 itsplit 1 acceleration/energy drift too large 4.80276280133636 10.0655805737303 split increased to 2 itime 924779 itsplit 1 acceleration/energy drift too large 4.73355568731303 11.0876632017267 split increased to 2 itime 927814 itsplit 1 acceleration/energy drift too large 4.52771871998047 15.7437500710010 split increased to 2 itime 928160 itsplit 1 acceleration/energy drift too large 5.88902423847263 13.7197167541697 split increased to 2 itime 928574 itsplit 1 acceleration/energy drift too large 2.52971815358813 10.5499573088917 split increased to 2 itime 928749 itsplit 1 acceleration/energy drift too large 4.42766245048050 13.6332822550316 split increased to 2 itime 928938 itsplit 1 Velocities reset to random values, time 185999.80 acceleration/energy drift too large 5.78894535827073 16.5242636974396 split increased to 2 itime 930990 itsplit 1 acceleration/energy drift too large 5.46936648282992 10.8571743406201 split increased to 2 itime 934518 itsplit 1 acceleration/energy drift too large 11.1896592795188 63.2275259316027 split increased to 2 itime 935252 itsplit 1 acceleration/energy drift too large 5.58366120202778 12.3270695292112 split increased to 2 itime 936712 itsplit 1 acceleration/energy drift too large 4.87183193633604 15.3028708793998 split increased to 2 itime 937239 itsplit 1 acceleration/energy drift too large 5.35894933532379 15.5574215129715 split increased to 2 itime 939834 itsplit 1 Velocities reset to random values, time 187999.80 acceleration/energy drift too large 8.75652205516846 42.3448020237503 split increased to 2 itime 940032 itsplit 1 acceleration/energy drift too large 4.16581971210663 12.0111211699114 split increased to 2 itime 940312 itsplit 1 acceleration/energy drift too large 9.09327995154482 44.3598102183579 split increased to 2 itime 941006 itsplit 1 acceleration/energy drift too large 9.79209629953121 34.4151974769309 split increased to 2 itime 944800 itsplit 1 acceleration/energy drift too large 4.79085823006709 15.3570669671860 split increased to 2 itime 945143 itsplit 1 acceleration/energy drift too large 5.62119810150331 11.4946190870664 split increased to 2 itime 947983 itsplit 1 Velocities reset to random values, time 189999.80 acceleration/energy drift too large 9.01260765622814 36.8040462033477 split increased to 2 itime 952088 itsplit 1 acceleration/energy drift too large 4.28631414665599 10.9544997348908 split increased to 2 itime 953933 itsplit 1 acceleration/energy drift too large 5.88006558337162 21.0222544784692 split increased to 2 itime 954315 itsplit 1 acceleration/energy drift too large 12.5318100842654 64.0937037898180 split increased to 2 itime 954517 itsplit 1 acceleration/energy drift too large 7.61431887221103 32.9230559357062 split increased to 2 itime 956060 itsplit 1 acceleration/energy drift too large 6.83413599917343 21.8122442133075 split increased to 2 itime 957034 itsplit 1 acceleration/energy drift too large 4.57167773729675 13.7163921298763 split increased to 2 itime 957164 itsplit 1 acceleration/energy drift too large 5.93638867619750 24.2036767077889 split increased to 2 itime 958494 itsplit 1 acceleration/energy drift too large 3.73557581742689 10.6697998114572 split increased to 2 itime 959669 itsplit 1 Velocities reset to random values, time 191999.80 acceleration/energy drift too large 4.95370891254555 14.5871931769989 split increased to 2 itime 966265 itsplit 1 acceleration/energy drift too large 5.14283888419026 11.6176509719937 split increased to 2 itime 968672 itsplit 1 Velocities reset to random values, time 193999.80 acceleration/energy drift too large 2.54722250202266 14.7736679081352 split increased to 2 itime 970031 itsplit 1 acceleration/energy drift too large 5.90736879035105 17.6400505547968 split increased to 2 itime 970191 itsplit 1 acceleration/energy drift too large 4.12138474641927 11.2089675568162 split increased to 2 itime 970527 itsplit 1 acceleration/energy drift too large 6.35086336317172 17.7636912400641 split increased to 2 itime 972353 itsplit 1 acceleration/energy drift too large 2.80461369830794 17.3370195842921 split increased to 2 itime 974770 itsplit 1 acceleration/energy drift too large 5.99120168771684 17.1668066777551 split increased to 2 itime 975322 itsplit 1 acceleration/energy drift too large 4.78121785476616 14.8037195282929 split increased to 2 itime 977016 itsplit 1 Velocities reset to random values, time 195999.80 acceleration/energy drift too large 5.09403158216797 11.1473384486920 split increased to 2 itime 982021 itsplit 1 acceleration/energy drift too large 12.7596230209904 81.6811570703305 split increased to 2 itime 983781 itsplit 1 acceleration/energy drift too large 4.32252378337932 12.2900658605979 split increased to 2 itime 984232 itsplit 1 acceleration/energy drift too large 5.23070207836692 12.8880537984517 split increased to 2 itime 988098 itsplit 1 acceleration/energy drift too large 4.96756691083512 15.0476790121644 split increased to 2 itime 988443 itsplit 1 acceleration/energy drift too large 5.78320807262524 15.1155532952766 split increased to 2 itime 989460 itsplit 1 Velocities reset to random values, time 197999.80 acceleration/energy drift too large 10.1399894277332 45.3787328975799 split increased to 2 itime 990530 itsplit 1 acceleration/energy drift too large 6.88354063519417 20.6503767723630 split increased to 2 itime 990706 itsplit 1 acceleration/energy drift too large 7.20759831085889 20.0281551376275 split increased to 2 itime 991951 itsplit 1 acceleration/energy drift too large 5.95745404256432 17.9047913882102 split increased to 2 itime 993004 itsplit 1 acceleration/energy drift too large 4.12246249496279 14.0634875512511 split increased to 2 itime 993765 itsplit 1 acceleration/energy drift too large 8.15505785233677 31.0777528362094 split increased to 2 itime 998681 itsplit 1 acceleration/energy drift too large 3.10210845850870 14.5772770062321 split increased to 2 itime 998682 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: 3.33598E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.55590E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 355.636718750000 sec