-------------------------------------------------------------------------------- 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 Langevin dynamics calculation with direct integration of Langevin equations Temperature: 300.00000 Viscosity of the solvent: 0.89040 Radius of solvent molecule: 1.40000 Scaling factor of the friction forces: 0.02000 Eta of the solvent in natural units: 49.27846 Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites p 5.00 6.30764 6.13033 CYS 5.00 6.30764 6.13033 MET 6.20 7.49033 6.68037 PHE 6.80 8.08167 6.93906 ILE 6.20 7.49033 6.68037 LEU 6.30 7.58888 6.72418 VAL 5.80 7.09610 6.50220 TRP 7.20 8.47589 7.10629 TYR 6.90 8.18022 6.98124 ALA 4.60 5.91342 5.93567 GLY 3.80 5.12496 5.52580 THR 5.60 6.89898 6.41125 SER 4.80 6.11053 6.03378 GLN 6.10 7.39177 6.63628 ASN 5.70 6.99754 6.45688 GLU 6.10 7.39177 6.63628 ASP 5.60 6.89898 6.41125 HIS 6.20 7.49033 6.68037 ARG 6.80 8.08167 6.93906 LYS 6.30 7.58888 6.72418 PRO 5.60 6.89898 6.41125 ============================== 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 4.687500000000000E-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 6.250000000000000E-002 acceleration/energy drift too large 5.63918106737272 35.3571855162741 split increased to 2 itime 1028 itsplit 1 acceleration/energy drift too large 10.8729823992228 52.3145846329672 split increased to 2 itime 1056 itsplit 1 acceleration/energy drift too large 3.28536102197664 11.7411501261499 split increased to 2 itime 1284 itsplit 1 acceleration/energy drift too large 5.14796605170366 25.5944222483776 split increased to 2 itime 1464 itsplit 1 acceleration/energy drift too large 4.30555535081426 12.0515261611403 split increased to 2 itime 1613 itsplit 1 acceleration/energy drift too large 5.94717809136189 10.3896136034960 split increased to 2 itime 1652 itsplit 1 acceleration/energy drift too large 10.2204359471954 24.1891695096049 split increased to 2 itime 1662 itsplit 1 acceleration/energy drift too large 2.44352174824906 15.1453549172462 split increased to 2 itime 1880 itsplit 1 acceleration/energy drift too large 4.70471505415219 14.3697900658259 split increased to 2 itime 2169 itsplit 1 acceleration/energy drift too large 2.36696298044121 11.5481023464904 split increased to 2 itime 2988 itsplit 1 acceleration/energy drift too large 3.11001725079099 11.6433912909899 split increased to 2 itime 2989 itsplit 1 acceleration/energy drift too large 3.63283289763953 13.5411725430095 split increased to 2 itime 3193 itsplit 1 acceleration/energy drift too large 4.47921557608526 11.9938670711319 split increased to 2 itime 3425 itsplit 1 acceleration/energy drift too large 8.91525490425866 42.6973845999645 split increased to 2 itime 3662 itsplit 1 acceleration/energy drift too large 7.05435429203365 19.2288496136548 split increased to 2 itime 3663 itsplit 1 acceleration/energy drift too large 4.68246766404941 25.4676990523523 split increased to 2 itime 3937 itsplit 1 acceleration/energy drift too large 4.49544109901394 28.2205277759573 split increased to 2 itime 4350 itsplit 1 acceleration/energy drift too large 3.84092228572669 19.3324496146227 split increased to 2 itime 4951 itsplit 1 acceleration/energy drift too large 4.64153203464570 10.1801404441808 split increased to 2 itime 6769 itsplit 1 acceleration/energy drift too large 5.07796478963469 13.2741701023061 split increased to 2 itime 6931 itsplit 1 acceleration/energy drift too large 4.18814303625074 27.1119625402691 split increased to 2 itime 7842 itsplit 1 acceleration/energy drift too large 3.39169805531536 10.3324838871765 split increased to 2 itime 8797 itsplit 1 acceleration/energy drift too large 3.50043607321272 25.7966304934517 split increased to 2 itime 9616 itsplit 1 acceleration/energy drift too large 2.62285471235274 11.8319450262330 split increased to 2 itime 10764 itsplit 1 acceleration/energy drift too large 2.16115195113438 11.0979197640116 split increased to 2 itime 11010 itsplit 1 acceleration/energy drift too large 3.07932134835063 22.8366668952950 split increased to 2 itime 11241 itsplit 1 acceleration/energy drift too large 6.89071594777647 16.6274454383628 split increased to 2 itime 13539 itsplit 1 acceleration/energy drift too large 8.04340932794725 21.3639306285702 split increased to 2 itime 14319 itsplit 1 acceleration/energy drift too large 13.4467048311970 70.5032897793779 split increased to 2 itime 14346 itsplit 1 acceleration/energy drift too large 3.85144891410892 22.4563961669407 split increased to 2 itime 14390 itsplit 1 acceleration/energy drift too large 5.49359064817051 18.3214897780854 split increased to 2 itime 14701 itsplit 1 acceleration/energy drift too large 2.63347046167346 10.8011272807313 split increased to 2 itime 16123 itsplit 1 acceleration/energy drift too large 2.37252164101140 10.0208029603040 split increased to 2 itime 16148 itsplit 1 acceleration/energy drift too large 6.81894093676270 25.1133974477313 split increased to 2 itime 16666 itsplit 1 acceleration/energy drift too large 5.02639672515953 38.5450806123208 split increased to 2 itime 16957 itsplit 1 acceleration/energy drift too large 3.29230213990233 12.8682786761299 split increased to 2 itime 18553 itsplit 1 acceleration/energy drift too large 5.58321685105274 13.0721496773453 split increased to 2 itime 19557 itsplit 1 acceleration/energy drift too large 11.4141101491608 57.3686331453835 split increased to 2 itime 19636 itsplit 1 acceleration/energy drift too large 2.72191053725797 13.3423503274378 split increased to 4 itime 19636 itsplit 2 acceleration/energy drift too large 3.43807708156927 12.8108481669393 split increased to 2 itime 20554 itsplit 1 acceleration/energy drift too large 4.01017110729673 11.6262771507421 split increased to 2 itime 21590 itsplit 1 acceleration/energy drift too large 3.15493106749717 19.3017873000702 split increased to 2 itime 21638 itsplit 1 acceleration/energy drift too large 4.99772490386704 13.0993452444689 split increased to 2 itime 22369 itsplit 1 acceleration/energy drift too large 3.75783880578601 10.2013700416861 split increased to 2 itime 22562 itsplit 1 acceleration/energy drift too large 4.80981678325877 11.9977359761756 split increased to 2 itime 24031 itsplit 1 acceleration/energy drift too large 2.47732674467058 10.8948782515287 split increased to 2 itime 24847 itsplit 1 acceleration/energy drift too large 13.4640950242825 125.047283850475 split increased to 2 itime 25440 itsplit 1 acceleration/energy drift too large 3.58314504573760 14.4500196135448 split increased to 4 itime 25440 itsplit 1 acceleration/energy drift too large 5.04824018885210 15.8361545775069 split increased to 2 itime 26725 itsplit 1 acceleration/energy drift too large 4.36035907773934 10.6716890009158 split increased to 2 itime 26866 itsplit 1 acceleration/energy drift too large 12.6663032769869 56.9234494407235 split increased to 2 itime 27001 itsplit 1 acceleration/energy drift too large 2.64325020681395 12.3491706106436 split increased to 4 itime 27001 itsplit 1 acceleration/energy drift too large 6.41512050094965 15.1041870349427 split increased to 2 itime 27035 itsplit 1 acceleration/energy drift too large 3.74516194471741 11.5017789098039 split increased to 2 itime 27125 itsplit 1 acceleration/energy drift too large 6.29261702853444 16.7293063203290 split increased to 2 itime 27647 itsplit 1 acceleration/energy drift too large 7.47098605918827 23.8508160077668 split increased to 2 itime 28803 itsplit 1 acceleration/energy drift too large 6.30271162717393 12.7628672754401 split increased to 2 itime 29991 itsplit 1 acceleration/energy drift too large 5.54986684291316 19.4528888820941 split increased to 2 itime 30047 itsplit 1 acceleration/energy drift too large 6.34572216646319 12.4653243392076 split increased to 2 itime 30049 itsplit 1 acceleration/energy drift too large 5.55482687422360 13.6199842088656 split increased to 2 itime 30057 itsplit 1 acceleration/energy drift too large 6.95060901150181 13.6408588613389 split increased to 2 itime 30059 itsplit 1 acceleration/energy drift too large 5.73954928734024 12.1213607224673 split increased to 2 itime 30071 itsplit 1 acceleration/energy drift too large 2.84073418788950 10.1139425826687 split increased to 2 itime 30820 itsplit 1 acceleration/energy drift too large 5.86409442748216 22.6716503125443 split increased to 2 itime 31189 itsplit 1 acceleration/energy drift too large 10.9541895939377 51.8985245073042 split increased to 2 itime 31530 itsplit 1 acceleration/energy drift too large 2.59770862061949 11.8706998198693 split increased to 4 itime 31530 itsplit 2 acceleration/energy drift too large 4.22864557277935 21.7239295763887 split increased to 2 itime 32547 itsplit 1 acceleration/energy drift too large 13.8438279263302 106.191166832147 split increased to 2 itime 32909 itsplit 1 acceleration/energy drift too large 6.54942310822148 23.0654746132271 split increased to 2 itime 33631 itsplit 1 acceleration/energy drift too large 12.1939973661612 87.6826735717594 split increased to 2 itime 33635 itsplit 1 acceleration/energy drift too large 7.27570857673955 23.2112289421643 split increased to 2 itime 33962 itsplit 1 acceleration/energy drift too large 3.85553746116164 15.4451093356813 split increased to 2 itime 34184 itsplit 1 acceleration/energy drift too large 4.14576824322283 13.4350031698828 split increased to 2 itime 34201 itsplit 1 acceleration/energy drift too large 6.93816987403713 15.0855934532604 split increased to 2 itime 34363 itsplit 1 acceleration/energy drift too large 4.47954255680826 17.4722735906525 split increased to 2 itime 34530 itsplit 1 acceleration/energy drift too large 1.44179325647977 12.9249136682216 split increased to 4 itime 34530 itsplit 1 acceleration/energy drift too large 2.62285837341333 15.0000428149156 split increased to 2 itime 34606 itsplit 1 acceleration/energy drift too large 5.61369312635986 17.7320034406705 split increased to 2 itime 34671 itsplit 1 acceleration/energy drift too large 3.76717711157113 13.3052357716413 split increased to 2 itime 35409 itsplit 1 acceleration/energy drift too large 4.48808286292798 12.2726670400669 split increased to 2 itime 35686 itsplit 1 acceleration/energy drift too large 5.93308215003441 15.6469473964777 split increased to 2 itime 35841 itsplit 1 acceleration/energy drift too large 5.33636814429521 12.9138167925720 split increased to 2 itime 37165 itsplit 1 acceleration/energy drift too large 2.72290810352853 10.7189912450791 split increased to 2 itime 37876 itsplit 1 acceleration/energy drift too large 7.14868437520244 29.3379921896970 split increased to 2 itime 38499 itsplit 1 acceleration/energy drift too large 4.59020477605162 23.8834530863281 split increased to 2 itime 39032 itsplit 1 acceleration/energy drift too large 5.99735856564086 16.7413538069089 split increased to 2 itime 39105 itsplit 1 acceleration/energy drift too large 5.34150761973903 13.6252361360669 split increased to 2 itime 39266 itsplit 1 acceleration/energy drift too large 6.17660191694107 15.6196409080652 split increased to 2 itime 39670 itsplit 1 acceleration/energy drift too large 9.06174203657497 29.5191425043196 split increased to 2 itime 39952 itsplit 1 acceleration/energy drift too large 2.41321173108030 12.2013160755494 split increased to 2 itime 40171 itsplit 1 acceleration/energy drift too large 5.39337308151622 19.4706537380226 split increased to 2 itime 40295 itsplit 1 acceleration/energy drift too large 4.56774578611308 15.4860881951383 split increased to 2 itime 40618 itsplit 1 acceleration/energy drift too large 2.95868181634345 11.1487862718852 split increased to 2 itime 42247 itsplit 1 acceleration/energy drift too large 4.69495367211433 12.9812938213575 split increased to 2 itime 42314 itsplit 1 acceleration/energy drift too large 11.0980476650334 45.8866926444603 split increased to 2 itime 42924 itsplit 1 acceleration/energy drift too large 6.85293779517124 30.2115658818096 split increased to 2 itime 42959 itsplit 1 acceleration/energy drift too large 5.57286922741466 18.8623681561010 split increased to 2 itime 42992 itsplit 1 acceleration/energy drift too large 7.90781967798329 23.1367757227237 split increased to 2 itime 43128 itsplit 1 acceleration/energy drift too large 4.34196457651407 12.9784414641500 split increased to 2 itime 43332 itsplit 1 acceleration/energy drift too large 4.77705582667231 13.9256602698986 split increased to 2 itime 43333 itsplit 1 acceleration/energy drift too large 9.21726196517588 20.4160826997983 split increased to 2 itime 43350 itsplit 1 acceleration/energy drift too large 3.64701890979240 10.4384760773738 split increased to 2 itime 43707 itsplit 1 acceleration/energy drift too large 4.55666857674334 23.9126897432624 split increased to 2 itime 46091 itsplit 1 acceleration/energy drift too large 8.17219825739599 20.5859229021717 split increased to 2 itime 47798 itsplit 1 acceleration/energy drift too large 4.70691925484453 27.4918862013750 split increased to 2 itime 48601 itsplit 1 acceleration/energy drift too large 6.81664441642112 36.6802050022921 split increased to 2 itime 48846 itsplit 1 acceleration/energy drift too large 4.50855971749213 17.8670925252033 split increased to 2 itime 51410 itsplit 1 acceleration/energy drift too large 8.63002241735634 26.6137085188155 split increased to 2 itime 51421 itsplit 1 acceleration/energy drift too large 3.93485080699537 11.3177827069448 split increased to 2 itime 53340 itsplit 1 acceleration/energy drift too large 2.71319576501072 12.6841154182645 split increased to 2 itime 57655 itsplit 1 acceleration/energy drift too large 3.28866921197398 11.1219189501471 split increased to 2 itime 57715 itsplit 1 acceleration/energy drift too large 5.15915432944909 35.5962403316739 split increased to 2 itime 59198 itsplit 1 acceleration/energy drift too large 10.6814875042828 52.8372656768800 split increased to 2 itime 59318 itsplit 1 acceleration/energy drift too large 2.51286079612546 10.2505226181714 split increased to 2 itime 59458 itsplit 1 acceleration/energy drift too large 5.41425056152957 29.5141317587388 split increased to 2 itime 62029 itsplit 1 acceleration/energy drift too large 6.05550280158633 19.4682803761979 split increased to 2 itime 62759 itsplit 1 acceleration/energy drift too large 6.24107069025594 17.7800627311053 split increased to 2 itime 62813 itsplit 1 acceleration/energy drift too large 4.32323973696410 19.8338093099893 split increased to 2 itime 63177 itsplit 1 acceleration/energy drift too large 4.65611730036295 15.1899104880647 split increased to 2 itime 63255 itsplit 1 acceleration/energy drift too large 4.16036111525709 10.0593067222064 split increased to 2 itime 63345 itsplit 1 acceleration/energy drift too large 3.92377906931795 16.8028456812701 split increased to 2 itime 63604 itsplit 1 acceleration/energy drift too large 3.59861297460561 14.4455235613579 split increased to 2 itime 64243 itsplit 1 acceleration/energy drift too large 10.9714370554461 56.5535712014564 split increased to 2 itime 66516 itsplit 1 acceleration/energy drift too large 5.75575214717111 44.1111013285694 split increased to 2 itime 66643 itsplit 1 acceleration/energy drift too large 2.50435027381742 12.4430168550362 split increased to 2 itime 67499 itsplit 1 acceleration/energy drift too large 2.35510498491204 11.3573144733410 split increased to 2 itime 67505 itsplit 1 acceleration/energy drift too large 1.51165152562169 16.1140123672560 split increased to 2 itime 67511 itsplit 1 acceleration/energy drift too large 2.49498014480323 16.2130129792738 split increased to 2 itime 67512 itsplit 1 acceleration/energy drift too large 3.53301627510174 12.5746657697493 split increased to 2 itime 67517 itsplit 1 acceleration/energy drift too large 3.64623424471759 13.9642963252277 split increased to 2 itime 67518 itsplit 1 acceleration/energy drift too large 3.45300103930126 10.0487847960034 split increased to 2 itime 67536 itsplit 1 acceleration/energy drift too large 2.47923980385616 10.4751211942108 split increased to 2 itime 67544 itsplit 1 acceleration/energy drift too large 3.40846390087046 10.4498025328995 split increased to 2 itime 67563 itsplit 1 acceleration/energy drift too large 2.57824520705121 10.2401601280585 split increased to 2 itime 67580 itsplit 1 acceleration/energy drift too large 5.01542852702226 15.4465033628673 split increased to 2 itime 69045 itsplit 1 acceleration/energy drift too large 2.52533898833681 11.1005865518530 split increased to 2 itime 70062 itsplit 1 acceleration/energy drift too large 9.46367102227206 46.3169642997431 split increased to 2 itime 72929 itsplit 1 acceleration/energy drift too large 4.95466213715214 11.8827108164148 split increased to 2 itime 75654 itsplit 1 acceleration/energy drift too large 11.3679575707500 67.6497354532070 split increased to 2 itime 76885 itsplit 1 acceleration/energy drift too large 3.50123416185582 25.0787056487061 split increased to 2 itime 77287 itsplit 1 acceleration/energy drift too large 9.38358974867411 42.6767849838563 split increased to 2 itime 77820 itsplit 1 acceleration/energy drift too large 10.1711740543284 53.7029902053756 split increased to 2 itime 79424 itsplit 1 acceleration/energy drift too large 11.1468755220041 54.4699277459658 split increased to 2 itime 81516 itsplit 1 acceleration/energy drift too large 4.26880124333891 10.0568772608864 split increased to 2 itime 81705 itsplit 1 acceleration/energy drift too large 8.57374541507521 34.6310067028717 split increased to 2 itime 84173 itsplit 1 acceleration/energy drift too large 3.56623106209922 12.7238221412873 split increased to 2 itime 84174 itsplit 1 acceleration/energy drift too large 1.98675147240097 10.3737256929119 split increased to 2 itime 84451 itsplit 1 acceleration/energy drift too large 5.26834183662620 20.6490486506715 split increased to 2 itime 85129 itsplit 1 acceleration/energy drift too large 6.16788937233679 12.5998581957218 split increased to 2 itime 86521 itsplit 1 acceleration/energy drift too large 6.18650133326859 16.8845373890066 split increased to 2 itime 86780 itsplit 1 acceleration/energy drift too large 7.34963479807984 23.8618488636752 split increased to 2 itime 86958 itsplit 1 acceleration/energy drift too large 3.60805286127260 26.8650924619129 split increased to 2 itime 92565 itsplit 1 acceleration/energy drift too large 4.63616507396913 18.1218734268102 split increased to 2 itime 92923 itsplit 1 acceleration/energy drift too large 3.20459046543764 11.3620149147213 split increased to 2 itime 94519 itsplit 1 acceleration/energy drift too large 4.59839148274791 10.5289471371568 split increased to 2 itime 94927 itsplit 1 acceleration/energy drift too large 3.88452616887577 11.4717662571804 split increased to 2 itime 94954 itsplit 1 acceleration/energy drift too large 4.81436846918973 14.8589513153011 split increased to 2 itime 96747 itsplit 1 acceleration/energy drift too large 4.13296624004695 18.7294200832409 split increased to 2 itime 96803 itsplit 1 REMD synchro at 100000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 38.7382812500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.00000 1 ACC 2 260.00000 1.00000 1 ACC 3 270.00000 0.00000 1 ACC 4 280.00000 0.00000 1 ACC 5 290.00000 1.00000 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 3.13001505132709 10.1410210537227 split increased to 2 itime 103113 itsplit 1 acceleration/energy drift too large 7.42879841185036 25.6372952805707 split increased to 2 itime 104417 itsplit 1 acceleration/energy drift too large 7.64364978380072 24.9249302213754 split increased to 2 itime 104513 itsplit 1 acceleration/energy drift too large 5.47929822869888 10.6755074492465 split increased to 2 itime 112758 itsplit 1 acceleration/energy drift too large 2.59323537439544 17.4426821674308 split increased to 2 itime 114835 itsplit 1 acceleration/energy drift too large 7.77242588523110 24.8411685599676 split increased to 2 itime 117401 itsplit 1 acceleration/energy drift too large 7.24317506230297 20.4263142661891 split increased to 2 itime 118820 itsplit 1 acceleration/energy drift too large 4.44232627491974 11.9474910751349 split increased to 2 itime 121712 itsplit 1 acceleration/energy drift too large 12.2312904012305 69.8895282295434 split increased to 2 itime 122332 itsplit 1 acceleration/energy drift too large 2.68948716219164 13.1544607788688 split increased to 4 itime 122332 itsplit 2 acceleration/energy drift too large 5.26876723129406 13.3006676456201 split increased to 2 itime 124441 itsplit 1 acceleration/energy drift too large 12.7465853577546 63.6049470107854 split increased to 2 itime 126614 itsplit 1 acceleration/energy drift too large 5.57583553064118 12.7994856154252 split increased to 2 itime 127139 itsplit 1 acceleration/energy drift too large 6.49157597489070 19.6322090462846 split increased to 2 itime 127851 itsplit 1 acceleration/energy drift too large 5.25026781246343 12.8145055601479 split increased to 2 itime 131232 itsplit 1 acceleration/energy drift too large 5.66924627720541 13.7051795777903 split increased to 2 itime 132820 itsplit 1 acceleration/energy drift too large 9.30047742638298 42.8965056797306 split increased to 2 itime 134001 itsplit 1 acceleration/energy drift too large 6.40026454103283 23.6616223330386 split increased to 2 itime 134848 itsplit 1 acceleration/energy drift too large 9.97652144920852 66.6077377959504 split increased to 2 itime 135132 itsplit 1 acceleration/energy drift too large 6.18037926999215 20.7376975255477 split increased to 2 itime 135663 itsplit 1 acceleration/energy drift too large 2.36662237546351 12.0325046122621 split increased to 2 itime 135782 itsplit 1 acceleration/energy drift too large 6.04958147857810 12.5633021311993 split increased to 2 itime 136924 itsplit 1 acceleration/energy drift too large 2.72752027234537 10.0492616001534 split increased to 2 itime 137786 itsplit 1 acceleration/energy drift too large 3.19111068518775 10.1549536065718 split increased to 2 itime 137810 itsplit 1 acceleration/energy drift too large 1.89086592180078 10.5430451544192 split increased to 2 itime 137814 itsplit 1 acceleration/energy drift too large 4.12136106801102 20.6102857463946 split increased to 2 itime 137815 itsplit 1 acceleration/energy drift too large 4.87297197361513 19.6440491558279 split increased to 2 itime 137817 itsplit 1 acceleration/energy drift too large 2.52835526322204 10.5464053099332 split increased to 2 itime 137831 itsplit 1 acceleration/energy drift too large 3.19756769138033 11.1280935247013 split increased to 2 itime 137888 itsplit 1 acceleration/energy drift too large 3.99239830918571 10.1402887640562 split increased to 2 itime 138109 itsplit 1 acceleration/energy drift too large 2.85739413532363 10.8498840126343 split increased to 2 itime 138145 itsplit 1 acceleration/energy drift too large 3.01001304412240 10.0935357908378 split increased to 2 itime 138151 itsplit 1 acceleration/energy drift too large 8.40595196882248 35.2210040154239 split increased to 2 itime 138705 itsplit 1 acceleration/energy drift too large 9.45029521403067 51.6979762502821 split increased to 2 itime 139871 itsplit 1 acceleration/energy drift too large 11.3435110140437 63.6481517928780 split increased to 2 itime 140025 itsplit 1 acceleration/energy drift too large 6.46366366507642 29.0283242294279 split increased to 2 itime 140521 itsplit 1 acceleration/energy drift too large 2.61839128387524 11.2550018927665 split increased to 2 itime 140911 itsplit 1 acceleration/energy drift too large 7.23582151252076 30.2181175613490 split increased to 2 itime 142067 itsplit 1 acceleration/energy drift too large 10.8814118035559 58.1882935820638 split increased to 2 itime 142112 itsplit 1 acceleration/energy drift too large 2.21467060360381 10.3990522051491 split increased to 4 itime 142112 itsplit 2 acceleration/energy drift too large 4.83485506215526 17.9277544046312 split increased to 2 itime 144003 itsplit 1 acceleration/energy drift too large 2.52754955332185 13.2325347565532 split increased to 2 itime 144145 itsplit 1 acceleration/energy drift too large 3.87494119558397 12.1417911622164 split increased to 2 itime 145127 itsplit 1 acceleration/energy drift too large 3.87199279116245 10.0042527945579 split increased to 2 itime 146125 itsplit 1 acceleration/energy drift too large 5.39897037014481 11.3339401695928 split increased to 2 itime 146822 itsplit 1 acceleration/energy drift too large 7.42155988182577 25.7613524933781 split increased to 2 itime 147616 itsplit 1 acceleration/energy drift too large 2.80266149033803 10.9996493261778 split increased to 4 itime 147616 itsplit 1 acceleration/energy drift too large 7.58973261777039 22.3660152429657 split increased to 2 itime 148058 itsplit 1 acceleration/energy drift too large 5.17139547861276 19.9634552397798 split increased to 2 itime 148186 itsplit 1 acceleration/energy drift too large 4.54360168640624 11.0825897451494 split increased to 2 itime 148884 itsplit 1 acceleration/energy drift too large 4.71375943824704 10.5310501045105 split increased to 2 itime 153003 itsplit 1 acceleration/energy drift too large 9.65275342432152 34.1717595902119 split increased to 2 itime 156012 itsplit 1 acceleration/energy drift too large 4.90110384942492 11.6020983825840 split increased to 2 itime 156798 itsplit 1 acceleration/energy drift too large 5.36852467256297 10.3720766327615 split increased to 2 itime 158530 itsplit 1 acceleration/energy drift too large 7.40545830393637 14.6747676473396 split increased to 2 itime 160969 itsplit 1 acceleration/energy drift too large 9.12659927293890 30.6102764859729 split increased to 2 itime 163366 itsplit 1 acceleration/energy drift too large 2.77722694232665 10.1309552769653 split increased to 2 itime 163511 itsplit 1 acceleration/energy drift too large 9.50884608565895 42.9729137572448 split increased to 2 itime 163909 itsplit 1 acceleration/energy drift too large 6.65771366027596 19.8555530628809 split increased to 2 itime 164318 itsplit 1 acceleration/energy drift too large 5.96820989635850 19.2326239707547 split increased to 2 itime 165220 itsplit 1 acceleration/energy drift too large 3.67821602103221 17.7580861535272 split increased to 2 itime 167790 itsplit 1 acceleration/energy drift too large 2.35245705592491 14.8649115573439 split increased to 2 itime 171003 itsplit 1 acceleration/energy drift too large 3.24018786889419 10.9840237481048 split increased to 2 itime 171349 itsplit 1 acceleration/energy drift too large 7.00285639505922 23.2267720986572 split increased to 2 itime 173092 itsplit 1 acceleration/energy drift too large 3.10138324026833 19.6335899775080 split increased to 2 itime 174774 itsplit 1 acceleration/energy drift too large 5.48712030859221 12.1902891390279 split increased to 2 itime 177748 itsplit 1 acceleration/energy drift too large 7.39288081134376 25.0252962859053 split increased to 2 itime 178867 itsplit 1 acceleration/energy drift too large 14.2049630020930 82.4851005368670 split increased to 2 itime 179961 itsplit 1 acceleration/energy drift too large 12.4992230706220 68.9829023642656 split increased to 2 itime 181396 itsplit 1 acceleration/energy drift too large 8.21876582046392 22.4354633339393 split increased to 2 itime 182423 itsplit 1 acceleration/energy drift too large 4.55198593085840 12.4986998366427 split increased to 2 itime 182610 itsplit 1 acceleration/energy drift too large 1.98471593053076 10.5005773497063 split increased to 2 itime 183272 itsplit 1 acceleration/energy drift too large 1.84045052411735 10.6382039394232 split increased to 2 itime 183283 itsplit 1 acceleration/energy drift too large 4.29843197213379 11.2074223052897 split increased to 2 itime 183966 itsplit 1 acceleration/energy drift too large 5.39826905153061 14.5798751862008 split increased to 2 itime 186530 itsplit 1 acceleration/energy drift too large 2.87609480268576 11.8710428236899 split increased to 2 itime 186827 itsplit 1 acceleration/energy drift too large 7.47547233919371 24.0262906498115 split increased to 2 itime 188303 itsplit 1 acceleration/energy drift too large 10.2406420582556 52.5408665219639 split increased to 2 itime 190866 itsplit 1 acceleration/energy drift too large 8.41073242555718 32.3241599874662 split increased to 2 itime 191321 itsplit 1 acceleration/energy drift too large 2.38648582316814 13.2283650440058 split increased to 2 itime 191720 itsplit 1 acceleration/energy drift too large 3.99432484994876 10.6910181885213 split increased to 2 itime 195038 itsplit 1 acceleration/energy drift too large 6.45766060344522 11.1633127065760 split increased to 2 itime 195606 itsplit 1 acceleration/energy drift too large 5.82290105260023 20.4461866223593 split increased to 2 itime 196263 itsplit 1 acceleration/energy drift too large 9.71023984330179 42.9650712341454 split increased to 2 itime 198720 itsplit 1 acceleration/energy drift too large 10.1872791579988 52.6925621346871 split increased to 2 itime 199835 itsplit 1 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 78.4375000000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.00000 2 ACC 2 260.00000 1.00000 2 ACC 3 270.00000 0.50000 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 0.50000 2 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 12.2084485626411 53.6108638583661 split increased to 2 itime 200051 itsplit 1 acceleration/energy drift too large 2.53810576881656 11.4808941276954 split increased to 4 itime 200051 itsplit 2 acceleration/energy drift too large 7.55872018123679 29.7927212748254 split increased to 2 itime 201009 itsplit 1 acceleration/energy drift too large 8.95224165869119 27.8983319151703 split increased to 2 itime 205406 itsplit 1 acceleration/energy drift too large 9.07098645266622 38.6032995124068 split increased to 2 itime 208750 itsplit 1 acceleration/energy drift too large 13.1754113330734 90.1809833178590 split increased to 2 itime 208775 itsplit 1 acceleration/energy drift too large 8.68604181889735 33.4372463370927 split increased to 2 itime 209150 itsplit 1 acceleration/energy drift too large 2.45260108494234 11.9763295654877 split increased to 2 itime 209568 itsplit 1 acceleration/energy drift too large 8.33655843070247 23.5659169703030 split increased to 2 itime 210592 itsplit 1 acceleration/energy drift too large 6.40284348209486 18.2833200959135 split increased to 2 itime 215211 itsplit 1 acceleration/energy drift too large 15.3435710635003 106.134828552885 split increased to 2 itime 215759 itsplit 1 acceleration/energy drift too large 7.72564258503192 29.2105405852435 split increased to 2 itime 216380 itsplit 1 acceleration/energy drift too large 8.03076727820753 33.8398247413509 split increased to 2 itime 217032 itsplit 1 acceleration/energy drift too large 1.79885122075765 14.6974936613242 split increased to 2 itime 217033 itsplit 1 acceleration/energy drift too large 3.42984444970851 25.4748699041339 split increased to 2 itime 217766 itsplit 1 acceleration/energy drift too large 9.92133896073913 46.1141390371501 split increased to 2 itime 220551 itsplit 1 acceleration/energy drift too large 3.86581732121221 12.6818810062393 split increased to 2 itime 225885 itsplit 1 acceleration/energy drift too large 4.75556207989291 23.7514322447296 split increased to 2 itime 229101 itsplit 1 acceleration/energy drift too large 5.96454573739078 15.1323178318082 split increased to 2 itime 230540 itsplit 1 acceleration/energy drift too large 3.42487620865555 10.3721888933533 split increased to 2 itime 231526 itsplit 1 acceleration/energy drift too large 3.98801109571964 16.1502365642523 split increased to 2 itime 232127 itsplit 1 acceleration/energy drift too large 7.08469640313974 23.1904142397815 split increased to 2 itime 234644 itsplit 1 acceleration/energy drift too large 4.93775003788783 26.3669011701329 split increased to 2 itime 238322 itsplit 1 acceleration/energy drift too large 2.86865279559611 11.8612338762924 split increased to 2 itime 238780 itsplit 1 acceleration/energy drift too large 14.9987157615550 96.2927253197508 split increased to 2 itime 242801 itsplit 1 acceleration/energy drift too large 11.1887830328447 52.7840892820987 split increased to 2 itime 244036 itsplit 1 acceleration/energy drift too large 2.17365828266367 19.5481246997944 split increased to 2 itime 246615 itsplit 1 acceleration/energy drift too large 1.74346672463242 10.2694527887976 split increased to 2 itime 246620 itsplit 1 acceleration/energy drift too large 13.6510241983959 84.0580108248525 split increased to 2 itime 249654 itsplit 1 acceleration/energy drift too large 4.66616138520528 15.2142327775412 split increased to 2 itime 250520 itsplit 1 acceleration/energy drift too large 6.99562401956982 22.8419897904330 split increased to 2 itime 251418 itsplit 1 acceleration/energy drift too large 3.99280691445085 28.2701787869753 split increased to 2 itime 254716 itsplit 1 acceleration/energy drift too large 2.38701850151646 10.4971632893545 split increased to 2 itime 256229 itsplit 1 acceleration/energy drift too large 6.29779030790586 25.8730097264853 split increased to 2 itime 258121 itsplit 1 acceleration/energy drift too large 7.44525875256638 39.3836564068932 split increased to 2 itime 258707 itsplit 1 acceleration/energy drift too large 12.4135413288451 55.5102788257445 split increased to 2 itime 259403 itsplit 1 acceleration/energy drift too large 2.65543237745000 12.0025509471393 split increased to 2 itime 265674 itsplit 1 acceleration/energy drift too large 2.06613873680979 12.2617485722993 split increased to 2 itime 265681 itsplit 1 acceleration/energy drift too large 3.13762773440860 10.8292687716040 split increased to 2 itime 265683 itsplit 1 acceleration/energy drift too large 2.81285555564065 10.9593771113962 split increased to 2 itime 265692 itsplit 1 acceleration/energy drift too large 3.38952210418907 14.0784694161536 split increased to 2 itime 265890 itsplit 1 acceleration/energy drift too large 11.1001329471798 51.8536583414426 split increased to 2 itime 266749 itsplit 1 acceleration/energy drift too large 7.80939107915785 22.7586465545398 split increased to 2 itime 267371 itsplit 1 acceleration/energy drift too large 4.33983222209805 12.2111350298332 split increased to 2 itime 270506 itsplit 1 acceleration/energy drift too large 3.63291128698837 10.1576368425821 split increased to 2 itime 271178 itsplit 1 acceleration/energy drift too large 2.54247680609218 10.1803463167128 split increased to 2 itime 274561 itsplit 1 acceleration/energy drift too large 3.07126177362703 10.0445037538388 split increased to 2 itime 274693 itsplit 1 acceleration/energy drift too large 2.49757231335019 10.2344073261167 split increased to 2 itime 274758 itsplit 1 acceleration/energy drift too large 5.49775122601844 13.2721919813381 split increased to 2 itime 280580 itsplit 1 acceleration/energy drift too large 5.01330379975365 18.6797560492280 split increased to 2 itime 281897 itsplit 1 acceleration/energy drift too large 2.19453561861262 10.1661175165272 split increased to 2 itime 283308 itsplit 1 acceleration/energy drift too large 4.19230346213308 13.7416301125946 split increased to 2 itime 283534 itsplit 1 acceleration/energy drift too large 10.7575306802793 56.2501450627783 split increased to 2 itime 291227 itsplit 1 acceleration/energy drift too large 4.70277060063352 11.0147728582671 split increased to 2 itime 291642 itsplit 1 acceleration/energy drift too large 6.06761348131801 19.5350047137485 split increased to 2 itime 292810 itsplit 1 acceleration/energy drift too large 2.45355661794724 10.0668239644584 split increased to 2 itime 299351 itsplit 1 acceleration/energy drift too large 2.61841955106773 10.9013641768885 split increased to 2 itime 299463 itsplit 1 acceleration/energy drift too large 2.64006131933536 17.3861906171351 split increased to 2 itime 299880 itsplit 1 REMD synchro at 300000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 118.109375000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.00000 3 ACC 2 260.00000 1.00000 3 ACC 3 270.00000 0.66667 3 ACC 4 280.00000 0.33333 3 ACC 5 290.00000 0.66667 3 ACC 6 300.00000 1.00000 3 ACC 7 310.00000 0.33333 3 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 0.000000000000000E+000 acceleration/energy drift too large 4.72793967015098 15.1752628844156 split increased to 2 itime 300756 itsplit 1 acceleration/energy drift too large 4.66040627613142 23.4182183203648 split increased to 2 itime 300911 itsplit 1 acceleration/energy drift too large 3.61596973682947 15.0953045151588 split increased to 2 itime 301915 itsplit 1 acceleration/energy drift too large 3.66210427036869 14.2418825586096 split increased to 2 itime 303554 itsplit 1 acceleration/energy drift too large 4.67370280541112 18.8431776909442 split increased to 2 itime 304417 itsplit 1 acceleration/energy drift too large 1.45602157451694 16.2795388291869 split increased to 2 itime 304418 itsplit 1 acceleration/energy drift too large 2.99435547775342 11.7038953281149 split increased to 2 itime 304584 itsplit 1 acceleration/energy drift too large 11.0831346111954 58.0964280669970 split increased to 2 itime 311730 itsplit 1 acceleration/energy drift too large 4.81510104681937 17.8281621572103 split increased to 2 itime 314056 itsplit 1 acceleration/energy drift too large 6.40786411222459 22.9634805792219 split increased to 2 itime 316288 itsplit 1 acceleration/energy drift too large 7.54219908503625 25.5996617916688 split increased to 2 itime 317694 itsplit 1 acceleration/energy drift too large 2.09454046209944 10.2517218977358 split increased to 2 itime 320285 itsplit 1 acceleration/energy drift too large 4.80102152897987 29.9677296310039 split increased to 2 itime 325606 itsplit 1 acceleration/energy drift too large 3.56737180697507 20.2125978686371 split increased to 2 itime 326037 itsplit 1 acceleration/energy drift too large 7.22713320417288 22.2475233785378 split increased to 2 itime 329471 itsplit 1 acceleration/energy drift too large 6.82800698438666 20.7980271650654 split increased to 2 itime 334536 itsplit 1 acceleration/energy drift too large 4.96338155418168 12.4474381848688 split increased to 2 itime 335036 itsplit 1 acceleration/energy drift too large 4.53507186381455 14.2045366308279 split increased to 2 itime 335677 itsplit 1 acceleration/energy drift too large 4.62972647630605 12.5550411995306 split increased to 2 itime 336192 itsplit 1 acceleration/energy drift too large 6.06755998182457 27.8886634979340 split increased to 2 itime 336238 itsplit 1 acceleration/energy drift too large 2.83496922734442 12.0452628164488 split increased to 2 itime 341105 itsplit 1 acceleration/energy drift too large 5.70499867575682 18.6330729513646 split increased to 2 itime 341729 itsplit 1 acceleration/energy drift too large 10.2509021064175 54.3307812079466 split increased to 2 itime 343627 itsplit 1 acceleration/energy drift too large 4.53567379925911 15.5787465032927 split increased to 2 itime 344765 itsplit 1 acceleration/energy drift too large 2.34910412647582 11.4066831717411 split increased to 2 itime 345135 itsplit 1 acceleration/energy drift too large 3.34112593912448 12.3503628231198 split increased to 2 itime 345809 itsplit 1 acceleration/energy drift too large 3.92054093281767 10.3619888680073 split increased to 2 itime 345957 itsplit 1 acceleration/energy drift too large 4.60188697922431 13.5374110552558 split increased to 2 itime 346379 itsplit 1 acceleration/energy drift too large 3.72544866392539 10.3183611689152 split increased to 2 itime 347557 itsplit 1 acceleration/energy drift too large 5.06628129110537 11.1652123159367 split increased to 2 itime 348951 itsplit 1 acceleration/energy drift too large 4.16072166864979 18.9931939795688 split increased to 2 itime 349363 itsplit 1 acceleration/energy drift too large 2.29507012800224 10.9139930650483 split increased to 2 itime 350122 itsplit 1 acceleration/energy drift too large 4.29322202576090 10.9735591274698 split increased to 2 itime 350795 itsplit 1 acceleration/energy drift too large 9.82286353074248 44.0750951110660 split increased to 2 itime 351103 itsplit 1 acceleration/energy drift too large 4.08168175575937 18.9210472126944 split increased to 2 itime 356037 itsplit 1 acceleration/energy drift too large 3.90699506859462 10.1145620328750 split increased to 2 itime 357297 itsplit 1 acceleration/energy drift too large 4.45667366680077 13.1513532966716 split increased to 2 itime 357386 itsplit 1 acceleration/energy drift too large 2.93896860614967 10.9492343401078 split increased to 2 itime 357539 itsplit 1 acceleration/energy drift too large 4.19998924610281 11.3378070198131 split increased to 2 itime 357603 itsplit 1 acceleration/energy drift too large 6.87404532260868 16.8515227764894 split increased to 2 itime 358947 itsplit 1 acceleration/energy drift too large 5.27316141157960 24.1435435160295 split increased to 2 itime 361684 itsplit 1 acceleration/energy drift too large 4.47229702050832 13.4202958101381 split increased to 2 itime 368819 itsplit 1 acceleration/energy drift too large 6.25758447509473 18.9183394314035 split increased to 2 itime 369261 itsplit 1 acceleration/energy drift too large 6.12288706322436 36.7787192796118 split increased to 2 itime 371873 itsplit 1 acceleration/energy drift too large 2.71939078146220 10.6363014882108 split increased to 2 itime 376517 itsplit 1 acceleration/energy drift too large 4.02947389765559 10.1322742203006 split increased to 2 itime 376527 itsplit 1 acceleration/energy drift too large 5.60607543290980 22.8571536437450 split increased to 2 itime 377009 itsplit 1 acceleration/energy drift too large 5.08356101092109 11.2211356159098 split increased to 2 itime 377568 itsplit 1 acceleration/energy drift too large 4.69946442072449 13.9777696212737 split increased to 2 itime 381318 itsplit 1 acceleration/energy drift too large 9.34069644899130 34.0555605910648 split increased to 2 itime 383493 itsplit 1 acceleration/energy drift too large 6.27248498501550 10.4039078718275 split increased to 2 itime 390244 itsplit 1 acceleration/energy drift too large 6.52577007005597 26.6490801364831 split increased to 2 itime 390544 itsplit 1 acceleration/energy drift too large 5.41096965651657 19.4284264358583 split increased to 2 itime 391032 itsplit 1 acceleration/energy drift too large 9.65886191056836 33.8381494710579 split increased to 2 itime 393221 itsplit 1 acceleration/energy drift too large 11.9468472090546 82.4751608104003 split increased to 2 itime 393729 itsplit 1 acceleration/energy drift too large 10.4699304006037 58.5649932729230 split increased to 2 itime 394997 itsplit 1 acceleration/energy drift too large 2.20445882038501 10.9818511065717 split increased to 2 itime 396057 itsplit 1 acceleration/energy drift too large 8.06703128456995 30.8844960251752 split increased to 2 itime 397072 itsplit 1 acceleration/energy drift too large 6.72810857639519 23.1823116638008 split increased to 2 itime 398147 itsplit 1 REMD synchro at 400000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 157.765625000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.00000 4 ACC 2 260.00000 1.00000 4 ACC 3 270.00000 0.50000 4 ACC 4 280.00000 0.25000 4 ACC 5 290.00000 0.75000 4 ACC 6 300.00000 1.00000 4 ACC 7 310.00000 0.50000 4 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 6.76528137629433 18.9152164268437 split increased to 2 itime 400595 itsplit 1 acceleration/energy drift too large 6.35716823717715 22.3062693248204 split increased to 2 itime 400699 itsplit 1 acceleration/energy drift too large 7.84809751161058 21.2742956213607 split increased to 2 itime 401493 itsplit 1 acceleration/energy drift too large 11.4558871023131 62.8925907237390 split increased to 2 itime 401804 itsplit 1 acceleration/energy drift too large 7.22266505466903 20.7052003144113 split increased to 2 itime 401902 itsplit 1 acceleration/energy drift too large 6.37515539426735 14.6428901601758 split increased to 2 itime 403244 itsplit 1 acceleration/energy drift too large 3.16725001786478 11.2539011497379 split increased to 2 itime 406744 itsplit 1 acceleration/energy drift too large 3.62993852531751 31.3732987741173 split increased to 2 itime 410866 itsplit 1 acceleration/energy drift too large 5.41633694707513 17.8770337551578 split increased to 2 itime 411286 itsplit 1 acceleration/energy drift too large 2.46400733597370 15.6735292023452 split increased to 2 itime 412255 itsplit 1 acceleration/energy drift too large 5.53308107445780 17.4155467837664 split increased to 2 itime 415799 itsplit 1 acceleration/energy drift too large 5.94983636372315 15.9623114605275 split increased to 2 itime 416125 itsplit 1 acceleration/energy drift too large 8.67810320012529 29.0968437798901 split increased to 2 itime 417402 itsplit 1 acceleration/energy drift too large 4.35569399050208 11.7334556399489 split increased to 2 itime 417622 itsplit 1 acceleration/energy drift too large 3.30596955710362 10.3409002377787 split increased to 2 itime 418656 itsplit 1 acceleration/energy drift too large 4.93867457636622 10.6515985115818 split increased to 2 itime 419477 itsplit 1 acceleration/energy drift too large 3.91663018910074 23.3003716403585 split increased to 2 itime 420627 itsplit 1 acceleration/energy drift too large 7.96978572029989 28.4042731793131 split increased to 2 itime 424491 itsplit 1 acceleration/energy drift too large 4.48312086924299 10.8838591539524 split increased to 2 itime 424548 itsplit 1 acceleration/energy drift too large 5.20276394284693 15.5571360489642 split increased to 2 itime 428294 itsplit 1 acceleration/energy drift too large 11.9895150656543 68.2021702707443 split increased to 2 itime 429107 itsplit 1 acceleration/energy drift too large 3.54220051490668 10.4024163466329 split increased to 2 itime 429115 itsplit 1 acceleration/energy drift too large 2.69599872727365 10.7305518426037 split increased to 2 itime 429134 itsplit 1 acceleration/energy drift too large 1.54786601754391 10.9032473998093 split increased to 2 itime 431099 itsplit 1 acceleration/energy drift too large 7.63630639282310 13.8009359657687 split increased to 2 itime 436405 itsplit 1 acceleration/energy drift too large 2.51122897290491 11.8305425090823 split increased to 2 itime 440551 itsplit 1 acceleration/energy drift too large 2.72166804342636 11.2495723220724 split increased to 2 itime 440605 itsplit 1 acceleration/energy drift too large 8.58877959848657 33.3066132338974 split increased to 2 itime 440685 itsplit 1 acceleration/energy drift too large 6.33750986692049 19.1689970666315 split increased to 2 itime 440738 itsplit 1 acceleration/energy drift too large 2.79915952607211 19.5073471065654 split increased to 2 itime 442200 itsplit 1 acceleration/energy drift too large 3.69702427548960 14.8047535374368 split increased to 2 itime 442201 itsplit 1 acceleration/energy drift too large 2.67479726465997 10.7673797010477 split increased to 2 itime 442302 itsplit 1 acceleration/energy drift too large 1.76317474317928 11.1030106400444 split increased to 2 itime 443059 itsplit 1 acceleration/energy drift too large 3.96725090425869 33.2671258782010 split increased to 2 itime 443223 itsplit 1 acceleration/energy drift too large 1.99657748054833 10.9742134976835 split increased to 2 itime 446835 itsplit 1 acceleration/energy drift too large 4.92437873951666 12.3199097274015 split increased to 2 itime 447236 itsplit 1 acceleration/energy drift too large 7.81784117413882 27.1356400374625 split increased to 2 itime 447913 itsplit 1 acceleration/energy drift too large 2.66934366627334 10.4915529948296 split increased to 2 itime 448803 itsplit 1 acceleration/energy drift too large 8.07905592534353 37.3855141278889 split increased to 2 itime 450743 itsplit 1 acceleration/energy drift too large 5.23840632032607 12.3565337729949 split increased to 2 itime 455141 itsplit 1 acceleration/energy drift too large 1.52507795198408 17.2799920842790 split increased to 2 itime 456808 itsplit 1 acceleration/energy drift too large 12.7657768637565 64.7909622775309 split increased to 2 itime 457747 itsplit 1 acceleration/energy drift too large 3.33487566661482 10.1332690372463 split increased to 2 itime 458191 itsplit 1 acceleration/energy drift too large 5.51042171311435 16.6632476738072 split increased to 2 itime 459182 itsplit 1 acceleration/energy drift too large 7.48058882220526 25.5950893777778 split increased to 2 itime 459619 itsplit 1 acceleration/energy drift too large 6.12341381013875 19.0354985676417 split increased to 2 itime 462589 itsplit 1 acceleration/energy drift too large 3.33172805964860 19.0486627654567 split increased to 2 itime 462613 itsplit 1 acceleration/energy drift too large 5.92891045235391 17.5473584248474 split increased to 2 itime 463149 itsplit 1 acceleration/energy drift too large 3.40840410584659 10.2156551066010 split increased to 2 itime 463285 itsplit 1 acceleration/energy drift too large 9.30094460396799 39.0892939049737 split increased to 2 itime 463541 itsplit 1 acceleration/energy drift too large 4.65707318395544 11.2117054420582 split increased to 2 itime 464281 itsplit 1 acceleration/energy drift too large 2.20965772608548 10.2683540118625 split increased to 2 itime 466139 itsplit 1 acceleration/energy drift too large 4.17932083821145 10.4065741232833 split increased to 2 itime 476085 itsplit 1 acceleration/energy drift too large 7.84940588562164 30.5183689193394 split increased to 2 itime 476144 itsplit 1 acceleration/energy drift too large 8.11452023297231 31.9023003444632 split increased to 2 itime 480400 itsplit 1 acceleration/energy drift too large 4.59919596486169 11.4657765327672 split increased to 2 itime 481016 itsplit 1 acceleration/energy drift too large 6.69913238415660 24.5262799740877 split increased to 2 itime 482369 itsplit 1 acceleration/energy drift too large 2.80257553068563 13.3756754786089 split increased to 2 itime 482422 itsplit 1 acceleration/energy drift too large 8.34424220263782 34.0555270237589 split increased to 2 itime 482496 itsplit 1 acceleration/energy drift too large 9.89802922063932 46.7905628492208 split increased to 2 itime 482786 itsplit 1 acceleration/energy drift too large 14.7486480514098 82.2416743122557 split increased to 2 itime 485237 itsplit 1 acceleration/energy drift too large 10.9918933227943 48.2171417205249 split increased to 2 itime 488387 itsplit 1 acceleration/energy drift too large 13.5248934694627 84.6187689370187 split increased to 2 itime 491024 itsplit 1 acceleration/energy drift too large 5.12004566117031 12.5006640685325 split increased to 2 itime 491217 itsplit 1 acceleration/energy drift too large 4.62378699181046 15.7359452150762 split increased to 2 itime 494842 itsplit 1 acceleration/energy drift too large 1.94131773374966 10.6642856388911 split increased to 2 itime 495263 itsplit 1 acceleration/energy drift too large 4.53882651100607 11.0913514520934 split increased to 2 itime 496963 itsplit 1 acceleration/energy drift too large 7.46393772452495 22.0642266192114 split increased to 2 itime 497257 itsplit 1 REMD synchro at 500000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 197.445312500000 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 5 ACC 2 260.00000 1.00000 5 ACC 3 270.00000 0.40000 5 ACC 4 280.00000 0.40000 5 ACC 5 290.00000 0.60000 5 ACC 6 300.00000 1.00000 5 ACC 7 310.00000 0.40000 5 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 7.50900403416654 27.5446702958400 split increased to 2 itime 501014 itsplit 1 acceleration/energy drift too large 4.17725480895850 16.5702840974671 split increased to 2 itime 502332 itsplit 1 acceleration/energy drift too large 6.07618123970452 16.2153805601781 split increased to 2 itime 508590 itsplit 1 acceleration/energy drift too large 5.70606727506766 20.5520815829891 split increased to 2 itime 509010 itsplit 1 acceleration/energy drift too large 6.72570158634208 16.4640984868293 split increased to 2 itime 509786 itsplit 1 acceleration/energy drift too large 4.53506047192253 13.0484215372048 split increased to 2 itime 510538 itsplit 1 acceleration/energy drift too large 1.87811346239179 10.3978009288242 split increased to 2 itime 511753 itsplit 1 acceleration/energy drift too large 5.19686138921645 14.4934502883267 split increased to 2 itime 512188 itsplit 1 acceleration/energy drift too large 8.60220207215693 32.4842881295725 split increased to 2 itime 514390 itsplit 1 acceleration/energy drift too large 5.83605475997747 18.7719989795466 split increased to 2 itime 514516 itsplit 1 acceleration/energy drift too large 2.05216156218067 13.1325218209728 split increased to 2 itime 515487 itsplit 1 acceleration/energy drift too large 4.83151104409780 15.6556824051344 split increased to 2 itime 517886 itsplit 1 acceleration/energy drift too large 8.90677205774902 13.2991113522715 split increased to 2 itime 518470 itsplit 1 acceleration/energy drift too large 1.55873228437365 12.0513858644168 split increased to 2 itime 520971 itsplit 1 acceleration/energy drift too large 7.99757097323012 30.8828168917488 split increased to 2 itime 521609 itsplit 1 acceleration/energy drift too large 3.52049942844456 18.8951828831860 split increased to 2 itime 522108 itsplit 1 acceleration/energy drift too large 4.93743449703613 17.9454216587535 split increased to 2 itime 523546 itsplit 1 acceleration/energy drift too large 2.79201637010132 24.2223230662151 split increased to 2 itime 524775 itsplit 1 acceleration/energy drift too large 6.47990626841869 36.2402149933173 split increased to 2 itime 525363 itsplit 1 acceleration/energy drift too large 4.88856873583990 12.3650472445267 split increased to 2 itime 527272 itsplit 1 acceleration/energy drift too large 6.16379767003773 21.8070799438585 split increased to 2 itime 527301 itsplit 1 acceleration/energy drift too large 4.97636809161150 11.8041846185277 split increased to 2 itime 527353 itsplit 1 acceleration/energy drift too large 9.55099015129207 42.2847404202911 split increased to 2 itime 528247 itsplit 1 acceleration/energy drift too large 3.47427601801362 10.1565218321010 split increased to 2 itime 529135 itsplit 1 acceleration/energy drift too large 5.96113520468168 14.8429759199479 split increased to 2 itime 529457 itsplit 1 acceleration/energy drift too large 8.13103043172691 28.0486466013811 split increased to 2 itime 529548 itsplit 1 acceleration/energy drift too large 7.68241904278665 27.3133029302084 split increased to 2 itime 530307 itsplit 1 acceleration/energy drift too large 3.11642780074165 10.5219589054614 split increased to 2 itime 530323 itsplit 1 acceleration/energy drift too large 2.02144803008016 11.4790652715456 split increased to 2 itime 530325 itsplit 1 acceleration/energy drift too large 2.29682887329730 14.7605803097151 split increased to 2 itime 532731 itsplit 1 acceleration/energy drift too large 8.19520495969552 28.5654973088707 split increased to 2 itime 532780 itsplit 1 acceleration/energy drift too large 4.05476930810241 11.3930943167692 split increased to 2 itime 534942 itsplit 1 acceleration/energy drift too large 10.3642150714910 53.6221261442702 split increased to 2 itime 538600 itsplit 1 acceleration/energy drift too large 4.78560840039094 10.3408445630894 split increased to 2 itime 541784 itsplit 1 acceleration/energy drift too large 6.31930777616046 22.4948240815235 split increased to 2 itime 546755 itsplit 1 acceleration/energy drift too large 7.79044231117698 30.4068529368244 split increased to 2 itime 548082 itsplit 1 acceleration/energy drift too large 2.50625057638106 12.3065710978013 split increased to 2 itime 549302 itsplit 1 acceleration/energy drift too large 3.29112150249386 10.3748523901260 split increased to 2 itime 549748 itsplit 1 acceleration/energy drift too large 8.20055199987064 33.6536206544168 split increased to 2 itime 551042 itsplit 1 acceleration/energy drift too large 4.23522658046993 14.7884631941625 split increased to 2 itime 556278 itsplit 1 acceleration/energy drift too large 5.68944954689445 35.9193089656826 split increased to 2 itime 557135 itsplit 1 acceleration/energy drift too large 6.21365084988955 17.9957887195218 split increased to 2 itime 557750 itsplit 1 acceleration/energy drift too large 2.25582035030492 11.4193003567222 split increased to 2 itime 558642 itsplit 1 acceleration/energy drift too large 13.5317692717754 79.0834859515207 split increased to 2 itime 560207 itsplit 1 acceleration/energy drift too large 2.52404544420669 11.1503300947159 split increased to 4 itime 560207 itsplit 1 acceleration/energy drift too large 5.69416189719272 12.5795838067874 split increased to 2 itime 566902 itsplit 1 acceleration/energy drift too large 5.73126540227734 10.6350922275790 split increased to 2 itime 567690 itsplit 1 acceleration/energy drift too large 2.90765212451102 15.5761231645314 split increased to 2 itime 567695 itsplit 1 acceleration/energy drift too large 11.5885351457228 58.8666841095515 split increased to 2 itime 567900 itsplit 1 acceleration/energy drift too large 2.12757217708945 13.0872110744824 split increased to 2 itime 571361 itsplit 1 acceleration/energy drift too large 8.69640960950267 37.9694952926861 split increased to 2 itime 571785 itsplit 1 acceleration/energy drift too large 5.68034348404928 19.8833474102247 split increased to 2 itime 574060 itsplit 1 acceleration/energy drift too large 3.72877291300232 12.5902366796661 split increased to 2 itime 574597 itsplit 1 acceleration/energy drift too large 3.57608189291435 13.0454019801732 split increased to 2 itime 578281 itsplit 1 acceleration/energy drift too large 5.33415794604788 22.7449980891698 split increased to 2 itime 579693 itsplit 1 acceleration/energy drift too large 3.06973229604473 22.3495355826886 split increased to 2 itime 581686 itsplit 1 acceleration/energy drift too large 6.24898956712644 21.3035538708782 split increased to 2 itime 582487 itsplit 1 acceleration/energy drift too large 5.19134079220393 10.9790768794968 split increased to 2 itime 582656 itsplit 1 acceleration/energy drift too large 6.80197608164520 29.3999508366813 split increased to 2 itime 583899 itsplit 1 acceleration/energy drift too large 3.17695027724316 10.5313182869027 split increased to 2 itime 585507 itsplit 1 acceleration/energy drift too large 1.59906457598754 12.1399017422161 split increased to 2 itime 586237 itsplit 1 acceleration/energy drift too large 1.72651279818246 12.4840963225588 split increased to 2 itime 586357 itsplit 1 acceleration/energy drift too large 5.34385290161771 11.2362647432214 split increased to 2 itime 589286 itsplit 1 acceleration/energy drift too large 8.30516435779183 25.9971879374983 split increased to 2 itime 589804 itsplit 1 acceleration/energy drift too large 4.88846891091825 10.0939699741975 split increased to 2 itime 589999 itsplit 1 acceleration/energy drift too large 2.58282828753721 10.4085396105576 split increased to 2 itime 590004 itsplit 1 acceleration/energy drift too large 4.66440413772390 11.2421302629400 split increased to 2 itime 590374 itsplit 1 acceleration/energy drift too large 17.3948840685740 102.625829844118 split increased to 2 itime 590925 itsplit 1 acceleration/energy drift too large 3.71413260669478 20.6170389786129 split increased to 4 itime 590925 itsplit 2 acceleration/energy drift too large 5.51494013469141 16.0336040785288 split increased to 2 itime 592224 itsplit 1 acceleration/energy drift too large 4.45216777613609 10.0183789134888 split increased to 2 itime 592225 itsplit 1 acceleration/energy drift too large 3.10040440846196 10.3541903991900 split increased to 2 itime 592563 itsplit 1 acceleration/energy drift too large 5.36627123022187 10.2780892272313 split increased to 2 itime 595104 itsplit 1 acceleration/energy drift too large 2.44173381520636 13.8192908210974 split increased to 2 itime 595446 itsplit 1 acceleration/energy drift too large 9.69263911904402 44.3222562049126 split increased to 2 itime 597435 itsplit 1 acceleration/energy drift too large 12.0335115752171 57.6104710240538 split increased to 2 itime 598577 itsplit 1 acceleration/energy drift too large 2.79641289552280 13.4043077783830 split increased to 4 itime 598577 itsplit 2 acceleration/energy drift too large 2.22726855821489 10.1267312261811 split increased to 2 itime 599309 itsplit 1 REMD synchro at 600000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 237.109375000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.16667 6 ACC 2 260.00000 1.00000 6 ACC 3 270.00000 0.33333 6 ACC 4 280.00000 0.50000 6 ACC 5 290.00000 0.66667 6 ACC 6 300.00000 1.00000 6 ACC 7 310.00000 0.50000 6 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 5.58546343444704 15.0548641884903 split increased to 2 itime 601878 itsplit 1 acceleration/energy drift too large 5.52809146262567 17.4916928437900 split increased to 2 itime 602411 itsplit 1 acceleration/energy drift too large 5.27520661432915 28.4260245745983 split increased to 2 itime 604903 itsplit 1 acceleration/energy drift too large 10.7091604673618 48.6458205610094 split increased to 2 itime 605354 itsplit 1 acceleration/energy drift too large 13.3983519341439 68.9624238506460 split increased to 2 itime 605983 itsplit 1 acceleration/energy drift too large 3.16205608757604 15.4900686421038 split increased to 4 itime 605983 itsplit 2 acceleration/energy drift too large 2.66091884482526 13.3206883662034 split increased to 2 itime 606006 itsplit 1 acceleration/energy drift too large 6.08358463547764 27.1217834383387 split increased to 2 itime 609632 itsplit 1 acceleration/energy drift too large 6.25250056843083 11.4491403874430 split increased to 2 itime 609684 itsplit 1 acceleration/energy drift too large 4.83622938333850 13.0407062469096 split increased to 2 itime 610728 itsplit 1 acceleration/energy drift too large 2.95605734475806 11.9787969223421 split increased to 2 itime 611550 itsplit 1 acceleration/energy drift too large 13.4930954611733 73.9062338473796 split increased to 2 itime 614180 itsplit 1 acceleration/energy drift too large 2.91153716177087 15.8821454416596 split increased to 4 itime 614180 itsplit 2 acceleration/energy drift too large 4.06572241737329 11.8108467775741 split increased to 2 itime 615925 itsplit 1 acceleration/energy drift too large 2.62647171683830 13.0013702410149 split increased to 2 itime 616220 itsplit 1 acceleration/energy drift too large 4.05099726855354 11.3958267635391 split increased to 2 itime 616626 itsplit 1 acceleration/energy drift too large 4.16491863219391 10.6155862426420 split increased to 2 itime 618680 itsplit 1 acceleration/energy drift too large 2.41942223273229 10.9988570424266 split increased to 2 itime 622690 itsplit 1 acceleration/energy drift too large 6.27090818302612 17.8341402870532 split increased to 2 itime 623203 itsplit 1 acceleration/energy drift too large 3.30319687192904 10.6416920545302 split increased to 2 itime 623301 itsplit 1 acceleration/energy drift too large 4.41300470265790 11.7638616535732 split increased to 2 itime 627403 itsplit 1 acceleration/energy drift too large 3.09923768567914 10.7253101609193 split increased to 2 itime 631853 itsplit 1 acceleration/energy drift too large 5.62796992462099 10.3503562492554 split increased to 2 itime 632864 itsplit 1 acceleration/energy drift too large 2.96135814596404 10.1756354165387 split increased to 2 itime 635363 itsplit 1 acceleration/energy drift too large 2.80933381483433 10.3437431241457 split increased to 2 itime 635467 itsplit 1 acceleration/energy drift too large 3.23269975789914 10.4154201891087 split increased to 2 itime 635502 itsplit 1 acceleration/energy drift too large 10.4255130609354 47.4938112377871 split increased to 2 itime 638911 itsplit 1 acceleration/energy drift too large 5.87198866748517 18.7968098752258 split increased to 2 itime 640260 itsplit 1 acceleration/energy drift too large 1.90355444256178 10.0243694970490 split increased to 2 itime 643660 itsplit 1 acceleration/energy drift too large 6.00662908239308 18.5934523705130 split increased to 2 itime 646880 itsplit 1 acceleration/energy drift too large 7.49660344390383 20.5238748314072 split increased to 2 itime 647821 itsplit 1 acceleration/energy drift too large 2.73347226218210 10.6018274332205 split increased to 2 itime 651091 itsplit 1 acceleration/energy drift too large 4.95846274240792 17.4485778837620 split increased to 2 itime 651610 itsplit 1 acceleration/energy drift too large 4.45714053539027 13.3830812958228 split increased to 2 itime 651859 itsplit 1 acceleration/energy drift too large 5.22466369019300 13.5535213352147 split increased to 2 itime 651860 itsplit 1 acceleration/energy drift too large 3.83020050998954 12.3136388280477 split increased to 2 itime 654074 itsplit 1 acceleration/energy drift too large 8.19583179155746 26.5283706841122 split increased to 2 itime 656670 itsplit 1 acceleration/energy drift too large 5.52015940770695 30.6647644951820 split increased to 2 itime 656826 itsplit 1 acceleration/energy drift too large 6.15072083966337 16.7381585501766 split increased to 2 itime 657528 itsplit 1 acceleration/energy drift too large 3.35944508135426 13.3468361226162 split increased to 2 itime 657566 itsplit 1 acceleration/energy drift too large 3.92379124958539 23.8904289152300 split increased to 2 itime 660743 itsplit 1 acceleration/energy drift too large 6.27215536868314 19.7485597493940 split increased to 2 itime 660953 itsplit 1 acceleration/energy drift too large 5.58874584037967 21.3180473977209 split increased to 2 itime 662305 itsplit 1 acceleration/energy drift too large 2.47105745086375 10.8315379730362 split increased to 2 itime 664015 itsplit 1 acceleration/energy drift too large 4.14784651207851 12.6777020756079 split increased to 2 itime 664447 itsplit 1 acceleration/energy drift too large 6.61942475059945 22.7582893899522 split increased to 2 itime 666018 itsplit 1 acceleration/energy drift too large 6.05590419311435 16.7644675771342 split increased to 2 itime 666084 itsplit 1 acceleration/energy drift too large 4.71957983398420 10.5101148846043 split increased to 2 itime 671495 itsplit 1 acceleration/energy drift too large 5.87757269010418 14.7966932352975 split increased to 2 itime 676781 itsplit 1 acceleration/energy drift too large 4.70268396608510 11.6312329467050 split increased to 2 itime 680262 itsplit 1 acceleration/energy drift too large 2.30741255261367 12.7487854698828 split increased to 2 itime 683617 itsplit 1 acceleration/energy drift too large 2.67744296955034 10.8174126600248 split increased to 2 itime 684868 itsplit 1 acceleration/energy drift too large 2.24912250262123 10.0170929220302 split increased to 2 itime 684964 itsplit 1 acceleration/energy drift too large 4.56958484558269 11.9543016156776 split increased to 2 itime 685024 itsplit 1 acceleration/energy drift too large 4.69120876127575 13.2506867305285 split increased to 2 itime 685270 itsplit 1 acceleration/energy drift too large 4.24753499051130 14.0617669655862 split increased to 2 itime 686190 itsplit 1 acceleration/energy drift too large 5.65742273820710 15.3199501889026 split increased to 2 itime 691808 itsplit 1 acceleration/energy drift too large 2.71552843573751 20.9363108725842 split increased to 2 itime 696360 itsplit 1 acceleration/energy drift too large 2.68882845348470 10.8476205629594 split increased to 2 itime 696431 itsplit 1 acceleration/energy drift too large 2.55133505303908 10.0691708036634 split increased to 2 itime 696453 itsplit 1 REMD synchro at 700000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 277.035156250000 0.000000000000000E+000 REMD writing rst time= 7.812500000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.14286 7 ACC 2 260.00000 0.85714 7 ACC 3 270.00000 0.42857 7 ACC 4 280.00000 0.42857 7 ACC 5 290.00000 0.57143 7 ACC 6 300.00000 1.00000 7 ACC 7 310.00000 0.57143 7 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 6.22266890588796 12.6661075702502 split increased to 2 itime 700068 itsplit 1 acceleration/energy drift too large 9.51331039119436 46.5884930839135 split increased to 2 itime 702152 itsplit 1 acceleration/energy drift too large 3.96521624926443 13.5199319773856 split increased to 2 itime 703020 itsplit 1 acceleration/energy drift too large 2.31769733540108 11.2623959237660 split increased to 2 itime 703713 itsplit 1 acceleration/energy drift too large 3.14013338796327 10.1392006128887 split increased to 2 itime 704579 itsplit 1 acceleration/energy drift too large 4.30260026694695 10.8277639501245 split increased to 2 itime 704633 itsplit 1 acceleration/energy drift too large 3.79340602147752 10.2174202512299 split increased to 2 itime 704653 itsplit 1 acceleration/energy drift too large 3.90712629883964 10.7558970446412 split increased to 2 itime 704697 itsplit 1 acceleration/energy drift too large 2.57072438235097 10.1708785450332 split increased to 2 itime 704714 itsplit 1 acceleration/energy drift too large 2.32481535748189 10.0992584273175 split increased to 2 itime 704731 itsplit 1 acceleration/energy drift too large 2.99259910061795 11.9263837798394 split increased to 2 itime 704803 itsplit 1 acceleration/energy drift too large 2.82185404611476 11.7890904603667 split increased to 2 itime 704809 itsplit 1 acceleration/energy drift too large 4.93060823139295 11.3672797038217 split increased to 2 itime 704935 itsplit 1 acceleration/energy drift too large 6.29362157794411 23.0408089547767 split increased to 2 itime 706379 itsplit 1 acceleration/energy drift too large 4.15499683296232 14.4548981011180 split increased to 2 itime 709005 itsplit 1 acceleration/energy drift too large 5.85433210797833 12.9809461776784 split increased to 2 itime 709899 itsplit 1 acceleration/energy drift too large 6.37249040788880 10.1845088664188 split increased to 2 itime 711292 itsplit 1 acceleration/energy drift too large 2.43871175449653 12.0194665995961 split increased to 2 itime 711336 itsplit 1 acceleration/energy drift too large 4.91036013100709 14.2538814376394 split increased to 2 itime 712027 itsplit 1 acceleration/energy drift too large 7.11866966174388 12.8125687896244 split increased to 2 itime 712028 itsplit 1 acceleration/energy drift too large 2.06789994113342 10.7297438434284 split increased to 2 itime 712844 itsplit 1 acceleration/energy drift too large 5.91841175101234 21.0639236808578 split increased to 2 itime 714602 itsplit 1 acceleration/energy drift too large 2.14729074036192 11.6876187789188 split increased to 2 itime 715010 itsplit 1 acceleration/energy drift too large 1.37558015177382 10.6762540083382 split increased to 2 itime 718072 itsplit 1 acceleration/energy drift too large 7.88001573400738 16.7010510809287 split increased to 2 itime 719960 itsplit 1 acceleration/energy drift too large 5.50961900450896 20.9418275826827 split increased to 2 itime 720707 itsplit 1 acceleration/energy drift too large 5.64194229379561 17.5436546543736 split increased to 2 itime 720750 itsplit 1 acceleration/energy drift too large 3.79069110714974 10.4397124133296 split increased to 2 itime 721129 itsplit 1 acceleration/energy drift too large 6.16434414605557 17.2978104861773 split increased to 2 itime 723275 itsplit 1 acceleration/energy drift too large 2.18866433835450 12.0872562691630 split increased to 2 itime 724159 itsplit 1 acceleration/energy drift too large 1.92793341597504 11.6349468563801 split increased to 2 itime 724173 itsplit 1 acceleration/energy drift too large 10.3477291010657 51.1382922793785 split increased to 2 itime 724413 itsplit 1 acceleration/energy drift too large 4.74872353084568 14.3388923931449 split increased to 2 itime 724864 itsplit 1 acceleration/energy drift too large 4.54821629271186 10.1563648822652 split increased to 2 itime 725474 itsplit 1 acceleration/energy drift too large 3.04487599446844 10.5098884587661 split increased to 2 itime 725556 itsplit 1 acceleration/energy drift too large 1.74252407607005 10.5560182171380 split increased to 2 itime 725562 itsplit 1 acceleration/energy drift too large 3.65588481295424 11.3761342370342 split increased to 2 itime 725652 itsplit 1 acceleration/energy drift too large 12.9162686863904 58.0407274520310 split increased to 2 itime 727423 itsplit 1 acceleration/energy drift too large 2.99709526832101 11.9844223981653 split increased to 2 itime 728538 itsplit 1 acceleration/energy drift too large 3.25691131706594 17.0932412937603 split increased to 2 itime 728928 itsplit 1 acceleration/energy drift too large 8.29471280000083 28.4247317904830 split increased to 2 itime 729033 itsplit 1 acceleration/energy drift too large 4.46197633984267 13.8385655572551 split increased to 2 itime 730125 itsplit 1 acceleration/energy drift too large 2.33043471461783 11.5594750922131 split increased to 2 itime 730380 itsplit 1 acceleration/energy drift too large 3.33095258859194 10.5290068329757 split increased to 2 itime 730465 itsplit 1 acceleration/energy drift too large 3.52812084852736 10.5249371233442 split increased to 2 itime 733411 itsplit 1 acceleration/energy drift too large 3.09534534055926 10.8869033703203 split increased to 2 itime 733490 itsplit 1 acceleration/energy drift too large 6.81656746870041 18.5260397263884 split increased to 2 itime 736492 itsplit 1 acceleration/energy drift too large 2.37441913926064 10.0831657586972 split increased to 2 itime 737486 itsplit 1 acceleration/energy drift too large 3.28860019907596 13.6743085791983 split increased to 2 itime 737490 itsplit 1 acceleration/energy drift too large 6.06172075079157 11.3267029982673 split increased to 2 itime 737492 itsplit 1 acceleration/energy drift too large 2.77463062763506 15.5797344382572 split increased to 2 itime 737493 itsplit 1 acceleration/energy drift too large 3.22343911246678 17.6986544451253 split increased to 2 itime 739320 itsplit 1 acceleration/energy drift too large 4.89875257823104 11.4649270392609 split increased to 2 itime 742455 itsplit 1 acceleration/energy drift too large 4.75158497962348 12.6082178953383 split increased to 2 itime 744572 itsplit 1 acceleration/energy drift too large 2.74496998422814 10.3546918786311 split increased to 2 itime 746090 itsplit 1 acceleration/energy drift too large 5.62501434075069 23.7461701691730 split increased to 2 itime 747582 itsplit 1 acceleration/energy drift too large 7.96162609855469 30.2392839742710 split increased to 2 itime 749090 itsplit 1 acceleration/energy drift too large 3.42663958022221 10.3137392120728 split increased to 2 itime 750002 itsplit 1 acceleration/energy drift too large 3.94798962433313 13.5840312731322 split increased to 2 itime 750700 itsplit 1 acceleration/energy drift too large 5.55416200822033 11.5922393481714 split increased to 2 itime 750793 itsplit 1 acceleration/energy drift too large 7.37737629259915 33.2192898999782 split increased to 2 itime 751143 itsplit 1 acceleration/energy drift too large 9.74765156075217 40.5652048236205 split increased to 2 itime 752334 itsplit 1 acceleration/energy drift too large 2.75185830786940 14.2839987470299 split increased to 4 itime 752334 itsplit 2 acceleration/energy drift too large 8.01415033522304 37.9807863381783 split increased to 2 itime 752598 itsplit 1 acceleration/energy drift too large 3.39019241179640 11.8851666061507 split increased to 2 itime 752654 itsplit 1 acceleration/energy drift too large 2.71927022721466 10.7506677715094 split increased to 2 itime 752662 itsplit 1 acceleration/energy drift too large 3.16063497524178 11.5982865238897 split increased to 2 itime 752666 itsplit 1 acceleration/energy drift too large 3.63328760304736 10.7779957825044 split increased to 2 itime 752668 itsplit 1 acceleration/energy drift too large 4.54701927735100 14.9645381490278 split increased to 2 itime 752670 itsplit 1 acceleration/energy drift too large 2.70267763244291 17.9240564782548 split increased to 2 itime 752671 itsplit 1 acceleration/energy drift too large 3.93012845718014 17.3955629802141 split increased to 2 itime 752674 itsplit 1 acceleration/energy drift too large 2.53007938244950 12.4786302939834 split increased to 2 itime 752675 itsplit 1 acceleration/energy drift too large 1.93592683164267 11.3481660210413 split increased to 2 itime 752676 itsplit 1 acceleration/energy drift too large 2.70582264035735 14.2620859802954 split increased to 2 itime 752677 itsplit 1 acceleration/energy drift too large 4.69534375261343 10.0307207112296 split increased to 2 itime 752680 itsplit 1 acceleration/energy drift too large 3.92375264456935 24.4564216859469 split increased to 2 itime 752681 itsplit 1 acceleration/energy drift too large 4.13597688821239 12.1091242600619 split increased to 2 itime 752683 itsplit 1 acceleration/energy drift too large 3.30349623467196 10.6975070038883 split increased to 2 itime 752699 itsplit 1 acceleration/energy drift too large 2.32553240270026 10.6096164382573 split increased to 2 itime 752710 itsplit 1 acceleration/energy drift too large 6.43861795995971 23.9445264510033 split increased to 2 itime 754176 itsplit 1 acceleration/energy drift too large 6.65909780895276 24.7712700580553 split increased to 2 itime 755802 itsplit 1 acceleration/energy drift too large 6.31224328170568 27.8753701959217 split increased to 2 itime 757544 itsplit 1 acceleration/energy drift too large 4.48723279416695 11.1611142785821 split increased to 2 itime 760174 itsplit 1 acceleration/energy drift too large 6.34321528508540 28.3845570208157 split increased to 2 itime 761469 itsplit 1 acceleration/energy drift too large 4.98912518953887 15.9434464120301 split increased to 2 itime 761679 itsplit 1 acceleration/energy drift too large 2.22826320663272 10.4591009882225 split increased to 2 itime 763514 itsplit 1 acceleration/energy drift too large 2.02339216982524 11.3051217232850 split increased to 2 itime 764060 itsplit 1 acceleration/energy drift too large 3.28425106141271 11.0262454110569 split increased to 2 itime 764585 itsplit 1 acceleration/energy drift too large 4.42973235374506 12.6205906290086 split increased to 2 itime 765017 itsplit 1 acceleration/energy drift too large 2.94120892814721 10.2999938728404 split increased to 2 itime 765207 itsplit 1 acceleration/energy drift too large 3.15715782038621 11.6713629185368 split increased to 2 itime 765427 itsplit 1 acceleration/energy drift too large 3.83985778573164 10.7037262604643 split increased to 2 itime 765446 itsplit 1 acceleration/energy drift too large 2.53572800981734 10.3157938996068 split increased to 2 itime 765482 itsplit 1 acceleration/energy drift too large 2.21298244307038 11.1093082892149 split increased to 2 itime 769580 itsplit 1 acceleration/energy drift too large 3.29300495707773 13.2049661076360 split increased to 2 itime 771041 itsplit 1 acceleration/energy drift too large 5.45466165996365 11.9730532482924 split increased to 2 itime 771074 itsplit 1 acceleration/energy drift too large 2.22016181059518 12.1897517361002 split increased to 2 itime 771728 itsplit 1 acceleration/energy drift too large 4.61595200678173 12.0665208836666 split increased to 2 itime 774652 itsplit 1 acceleration/energy drift too large 12.5062223036267 59.7358890940530 split increased to 2 itime 775245 itsplit 1 acceleration/energy drift too large 5.82877859574045 20.4872113237601 split increased to 2 itime 776623 itsplit 1 acceleration/energy drift too large 4.75061268948376 19.4190154892775 split increased to 2 itime 776802 itsplit 1 acceleration/energy drift too large 3.76318014509958 13.4573827772317 split increased to 2 itime 777059 itsplit 1 acceleration/energy drift too large 3.61202757868461 11.5809109827906 split increased to 2 itime 777705 itsplit 1 acceleration/energy drift too large 4.59013567773438 19.7737190746432 split increased to 2 itime 779006 itsplit 1 acceleration/energy drift too large 2.47941140224892 12.5596786766523 split increased to 2 itime 779100 itsplit 1 acceleration/energy drift too large 4.40850530238053 13.3042199927031 split increased to 2 itime 779155 itsplit 1 acceleration/energy drift too large 6.52049828678658 30.5147611262913 split increased to 2 itime 779583 itsplit 1 acceleration/energy drift too large 3.96614136123242 16.3052873194727 split increased to 2 itime 779694 itsplit 1 acceleration/energy drift too large 2.80761466352017 10.8020220812645 split increased to 2 itime 780430 itsplit 1 acceleration/energy drift too large 2.69150725633322 11.4320329612564 split increased to 2 itime 780506 itsplit 1 acceleration/energy drift too large 2.31246469838370 10.1715031267633 split increased to 2 itime 780534 itsplit 1 acceleration/energy drift too large 2.91305584981933 16.0521974514247 split increased to 2 itime 781433 itsplit 1 acceleration/energy drift too large 4.20825139806427 10.2831988021314 split increased to 2 itime 785918 itsplit 1 acceleration/energy drift too large 9.28235213637268 31.8161089853804 split increased to 2 itime 786211 itsplit 1 acceleration/energy drift too large 6.56612847390236 22.1401796718833 split increased to 2 itime 787172 itsplit 1 acceleration/energy drift too large 4.79753464246649 14.7871961257921 split increased to 2 itime 787230 itsplit 1 acceleration/energy drift too large 4.53001944401006 13.4596297260193 split increased to 2 itime 787404 itsplit 1 acceleration/energy drift too large 3.52590185762793 11.0933145233756 split increased to 2 itime 788773 itsplit 1 acceleration/energy drift too large 3.24628595522011 10.1379721933316 split increased to 2 itime 788789 itsplit 1 acceleration/energy drift too large 8.13555058663948 27.3970801761403 split increased to 2 itime 789193 itsplit 1 acceleration/energy drift too large 4.97947890777512 11.8074350454522 split increased to 2 itime 789718 itsplit 1 acceleration/energy drift too large 3.14323754984929 22.3580002588657 split increased to 2 itime 790645 itsplit 1 acceleration/energy drift too large 2.93611998222082 12.5302668042684 split increased to 2 itime 790754 itsplit 1 acceleration/energy drift too large 4.83192823545234 10.1348264580107 split increased to 2 itime 791148 itsplit 1 acceleration/energy drift too large 4.56230792637775 12.8050537538552 split increased to 2 itime 791350 itsplit 1 acceleration/energy drift too large 2.65443967226289 10.9506323764367 split increased to 2 itime 792428 itsplit 1 acceleration/energy drift too large 1.98530114114582 10.2207210542826 split increased to 2 itime 792844 itsplit 1 acceleration/energy drift too large 3.72021028707633 17.8879040240107 split increased to 2 itime 793143 itsplit 1 acceleration/energy drift too large 3.61728738110863 11.1272742839188 split increased to 2 itime 797798 itsplit 1 REMD synchro at 800000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 316.710937500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.12500 8 ACC 2 260.00000 0.87500 8 ACC 3 270.00000 0.37500 8 ACC 4 280.00000 0.37500 8 ACC 5 290.00000 0.50000 8 ACC 6 300.00000 1.00000 8 ACC 7 310.00000 0.50000 8 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 3.04759777189784 18.7060242851618 split increased to 2 itime 801728 itsplit 1 acceleration/energy drift too large 2.22856245957937 10.4667759896492 split increased to 2 itime 804170 itsplit 1 acceleration/energy drift too large 6.77200349485410 15.6108881982449 split increased to 2 itime 805253 itsplit 1 acceleration/energy drift too large 2.92268838706356 11.3913275960643 split increased to 2 itime 805981 itsplit 1 acceleration/energy drift too large 2.20186141875850 16.5969788373684 split increased to 2 itime 805991 itsplit 1 acceleration/energy drift too large 3.26888472192852 10.4691788354374 split increased to 2 itime 806013 itsplit 1 acceleration/energy drift too large 7.35738879298710 12.3324564942039 split increased to 2 itime 806539 itsplit 1 acceleration/energy drift too large 5.99982704607795 13.3850910299251 split increased to 2 itime 807225 itsplit 1 acceleration/energy drift too large 5.65676101821954 13.3763648943318 split increased to 2 itime 807891 itsplit 1 acceleration/energy drift too large 4.34452019221622 16.1765012039935 split increased to 2 itime 808051 itsplit 1 acceleration/energy drift too large 6.51759969102698 22.1321750993877 split increased to 2 itime 809171 itsplit 1 acceleration/energy drift too large 7.41463375510252 17.3870892440910 split increased to 2 itime 810298 itsplit 1 acceleration/energy drift too large 7.11636198571468 15.7083718145018 split increased to 2 itime 812174 itsplit 1 acceleration/energy drift too large 6.99345218756695 12.6066793494944 split increased to 2 itime 813088 itsplit 1 acceleration/energy drift too large 4.88914563824126 10.0797024024354 split increased to 2 itime 813090 itsplit 1 acceleration/energy drift too large 5.78989847351531 17.5514012724352 split increased to 2 itime 813188 itsplit 1 acceleration/energy drift too large 6.52304330575791 20.8891504105015 split increased to 2 itime 814975 itsplit 1 acceleration/energy drift too large 6.78932255060707 22.6187214644894 split increased to 2 itime 815828 itsplit 1 acceleration/energy drift too large 5.70187046947739 25.3896359485052 split increased to 2 itime 819835 itsplit 1 acceleration/energy drift too large 7.60129848518354 14.4662270115419 split increased to 2 itime 820407 itsplit 1 acceleration/energy drift too large 8.94712944173327 40.5229942903566 split increased to 2 itime 820997 itsplit 1 acceleration/energy drift too large 2.27515445880527 11.5921771460632 split increased to 2 itime 821442 itsplit 1 acceleration/energy drift too large 6.10202055689394 16.2729463075284 split increased to 2 itime 822156 itsplit 1 acceleration/energy drift too large 6.05080806452347 14.7580457859862 split increased to 2 itime 822976 itsplit 1 acceleration/energy drift too large 2.85519928755847 17.6127447620196 split increased to 2 itime 823202 itsplit 1 acceleration/energy drift too large 2.42083645981002 10.1414285292442 split increased to 2 itime 823701 itsplit 1 acceleration/energy drift too large 3.37307205526463 10.0273966515836 split increased to 2 itime 826914 itsplit 1 acceleration/energy drift too large 6.70091105106446 30.9687909321332 split increased to 2 itime 829363 itsplit 1 acceleration/energy drift too large 7.49652171519678 27.3864183397681 split increased to 2 itime 829712 itsplit 1 acceleration/energy drift too large 6.44468908840959 12.2284361325357 split increased to 2 itime 833320 itsplit 1 acceleration/energy drift too large 2.20579661362847 10.2083614511523 split increased to 2 itime 835148 itsplit 1 acceleration/energy drift too large 5.67624996204251 13.1411314216703 split increased to 2 itime 837025 itsplit 1 acceleration/energy drift too large 6.13511514714189 16.2900273754332 split increased to 2 itime 837859 itsplit 1 acceleration/energy drift too large 3.45128896192725 10.5339807991883 split increased to 2 itime 841002 itsplit 1 acceleration/energy drift too large 3.78413427004312 10.4759495757062 split increased to 2 itime 841682 itsplit 1 acceleration/energy drift too large 10.4467310552014 24.0624742452977 split increased to 2 itime 841928 itsplit 1 acceleration/energy drift too large 10.6572572005651 48.7266139510165 split increased to 2 itime 843813 itsplit 1 acceleration/energy drift too large 10.5187685685253 57.4974130270608 split increased to 2 itime 845094 itsplit 1 acceleration/energy drift too large 3.77028861361857 11.6618188904552 split increased to 2 itime 845735 itsplit 1 acceleration/energy drift too large 3.93731307191247 10.3570731231119 split increased to 2 itime 845742 itsplit 1 acceleration/energy drift too large 6.77690029195726 16.4544130420051 split increased to 2 itime 846072 itsplit 1 acceleration/energy drift too large 5.37345742277203 10.9478987632294 split increased to 2 itime 851275 itsplit 1 acceleration/energy drift too large 4.16182393568173 10.9511961733471 split increased to 2 itime 853954 itsplit 1 acceleration/energy drift too large 8.78794325347103 42.5222746105986 split increased to 2 itime 854063 itsplit 1 acceleration/energy drift too large 6.06118199381852 17.1308611655635 split increased to 2 itime 854352 itsplit 1 acceleration/energy drift too large 5.65592795192431 14.8508816410991 split increased to 2 itime 855139 itsplit 1 acceleration/energy drift too large 4.31732146161154 12.0237786935408 split increased to 2 itime 855897 itsplit 1 acceleration/energy drift too large 2.11890083164189 13.6398371612654 split increased to 2 itime 857176 itsplit 1 acceleration/energy drift too large 5.27429184727652 10.5851496939040 split increased to 2 itime 858662 itsplit 1 acceleration/energy drift too large 5.61930943363464 20.1521530640847 split increased to 2 itime 859365 itsplit 1 acceleration/energy drift too large 3.08288564641486 12.1358042117614 split increased to 2 itime 861081 itsplit 1 acceleration/energy drift too large 6.91619947579062 49.3098548076224 split increased to 2 itime 861264 itsplit 1 acceleration/energy drift too large 5.38727465260426 13.2374522040566 split increased to 2 itime 863426 itsplit 1 acceleration/energy drift too large 5.39003544515304 33.0444794455022 split increased to 2 itime 864140 itsplit 1 acceleration/energy drift too large 4.93064701647301 14.2349057947620 split increased to 2 itime 864734 itsplit 1 acceleration/energy drift too large 6.30306667302373 19.4690950459115 split increased to 2 itime 868328 itsplit 1 acceleration/energy drift too large 3.17746244824330 10.5385535492896 split increased to 2 itime 868785 itsplit 1 acceleration/energy drift too large 2.88701041329839 10.0650233930427 split increased to 2 itime 868816 itsplit 1 acceleration/energy drift too large 2.88597847216602 10.4353554435539 split increased to 2 itime 868878 itsplit 1 acceleration/energy drift too large 2.66208260031996 10.3756083999508 split increased to 2 itime 868992 itsplit 1 acceleration/energy drift too large 3.84052652351550 11.5376282082245 split increased to 2 itime 869006 itsplit 1 acceleration/energy drift too large 5.24811610152903 16.0725220913960 split increased to 2 itime 872858 itsplit 1 acceleration/energy drift too large 2.04415916115678 11.6000945265094 split increased to 2 itime 876626 itsplit 1 acceleration/energy drift too large 4.91667573608756 12.2529460280596 split increased to 2 itime 876696 itsplit 1 acceleration/energy drift too large 1.98464299693557 12.3672973239493 split increased to 2 itime 880220 itsplit 1 acceleration/energy drift too large 4.49269347994387 10.9164515956942 split increased to 2 itime 882114 itsplit 1 acceleration/energy drift too large 3.50691198966475 12.2192361034298 split increased to 2 itime 882641 itsplit 1 acceleration/energy drift too large 4.67092628161820 31.4015659810878 split increased to 2 itime 882749 itsplit 1 acceleration/energy drift too large 3.60048047862597 14.2560887791626 split increased to 2 itime 883142 itsplit 1 acceleration/energy drift too large 5.02588008943109 13.8107970171059 split increased to 2 itime 883587 itsplit 1 acceleration/energy drift too large 4.59667298918522 10.3093389718401 split increased to 2 itime 884011 itsplit 1 acceleration/energy drift too large 5.08063823468998 16.4090970757056 split increased to 2 itime 884446 itsplit 1 acceleration/energy drift too large 4.41398440161052 12.8057265597627 split increased to 2 itime 887915 itsplit 1 acceleration/energy drift too large 6.51304699074663 30.8992725213926 split increased to 2 itime 888333 itsplit 1 acceleration/energy drift too large 2.32735689444735 12.6728165379389 split increased to 2 itime 890090 itsplit 1 acceleration/energy drift too large 5.74306766095227 21.6139261527122 split increased to 2 itime 893159 itsplit 1 acceleration/energy drift too large 4.31719594275417 15.1223402059815 split increased to 2 itime 893596 itsplit 1 acceleration/energy drift too large 7.13433176598262 16.3572986251761 split increased to 2 itime 893901 itsplit 1 acceleration/energy drift too large 2.39688308186256 13.2961484492678 split increased to 2 itime 895579 itsplit 1 acceleration/energy drift too large 3.99835623740062 11.7749312853083 split increased to 2 itime 895583 itsplit 1 acceleration/energy drift too large 3.04375529760310 10.3665733729487 split increased to 2 itime 895624 itsplit 1 acceleration/energy drift too large 2.11992299941375 10.6935992947726 split increased to 2 itime 895872 itsplit 1 acceleration/energy drift too large 3.81521778771810 22.9153789837453 split increased to 2 itime 897065 itsplit 1 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 356.390625000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.22222 9 ACC 2 260.00000 0.77778 9 ACC 3 270.00000 0.44444 9 ACC 4 280.00000 0.33333 9 ACC 5 290.00000 0.55556 9 ACC 6 300.00000 0.88889 9 ACC 7 310.00000 0.55556 9 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 0.000000000000000E+000 acceleration/energy drift too large 6.57808466903543 14.2966236603601 split increased to 2 itime 900512 itsplit 1 acceleration/energy drift too large 2.59229150258786 10.4080798753601 split increased to 2 itime 901350 itsplit 1 acceleration/energy drift too large 7.69125874110519 23.7007796428610 split increased to 2 itime 902572 itsplit 1 acceleration/energy drift too large 3.21110129327291 10.0423126070215 split increased to 2 itime 903784 itsplit 1 acceleration/energy drift too large 12.3085257846634 55.2456446465172 split increased to 2 itime 905864 itsplit 1 acceleration/energy drift too large 4.52591552115366 14.1527736760797 split increased to 2 itime 907361 itsplit 1 acceleration/energy drift too large 1.99420534523600 11.8715454235411 split increased to 2 itime 908938 itsplit 1 acceleration/energy drift too large 2.84991716936482 11.5679143197226 split increased to 2 itime 909045 itsplit 1 acceleration/energy drift too large 2.53446373565771 11.3900046128801 split increased to 2 itime 909053 itsplit 1 acceleration/energy drift too large 5.62223323930956 17.2458777836118 split increased to 2 itime 910736 itsplit 1 acceleration/energy drift too large 2.50303839568308 10.0124697161464 split increased to 2 itime 913252 itsplit 1 acceleration/energy drift too large 9.53925841058432 23.8317261527347 split increased to 2 itime 914590 itsplit 1 acceleration/energy drift too large 7.33635983353724 19.8127222755395 split increased to 2 itime 915005 itsplit 1 acceleration/energy drift too large 3.48151431215448 11.2218821811313 split increased to 2 itime 915007 itsplit 1 acceleration/energy drift too large 4.10632542294466 13.0497696370744 split increased to 2 itime 915022 itsplit 1 acceleration/energy drift too large 9.78569117524985 51.4740864589150 split increased to 2 itime 915241 itsplit 1 acceleration/energy drift too large 6.82349686974094 11.6662522868597 split increased to 2 itime 916490 itsplit 1 acceleration/energy drift too large 2.74022016143286 10.1010455244959 split increased to 2 itime 917947 itsplit 1 acceleration/energy drift too large 2.94194580192428 10.5895677935487 split increased to 2 itime 917971 itsplit 1 acceleration/energy drift too large 2.82987203862736 11.7440458452996 split increased to 2 itime 918684 itsplit 1 acceleration/energy drift too large 3.00173322785880 25.0402825339256 split increased to 2 itime 919194 itsplit 1 acceleration/energy drift too large 2.99244821271598 11.0034601559579 split increased to 2 itime 919201 itsplit 1 acceleration/energy drift too large 6.02766240115596 14.8292955735467 split increased to 2 itime 919207 itsplit 1 acceleration/energy drift too large 3.63575502704983 11.6958101490394 split increased to 2 itime 919269 itsplit 1 acceleration/energy drift too large 9.55824968091900 45.0413460650973 split increased to 2 itime 922102 itsplit 1 acceleration/energy drift too large 5.50561610467060 12.6180871997014 split increased to 2 itime 923657 itsplit 1 acceleration/energy drift too large 3.67059804217777 10.6979141333425 split increased to 2 itime 926714 itsplit 1 acceleration/energy drift too large 2.87037855157929 11.0114182279410 split increased to 2 itime 926960 itsplit 1 acceleration/energy drift too large 3.83599108776069 10.6136638404860 split increased to 2 itime 926966 itsplit 1 acceleration/energy drift too large 3.87514699109772 11.0254533115330 split increased to 2 itime 926970 itsplit 1 acceleration/energy drift too large 3.06859856212539 12.6944728423738 split increased to 2 itime 926972 itsplit 1 acceleration/energy drift too large 3.46351253852467 10.2494671797253 split increased to 2 itime 926973 itsplit 1 acceleration/energy drift too large 3.41444583137636 10.5729581975494 split increased to 2 itime 926976 itsplit 1 acceleration/energy drift too large 5.21210460392176 13.1796326048392 split increased to 2 itime 926978 itsplit 1 acceleration/energy drift too large 3.65983122892536 26.9572238171532 split increased to 2 itime 926979 itsplit 1 acceleration/energy drift too large 2.47157881740424 10.2678318520229 split increased to 2 itime 926981 itsplit 1 acceleration/energy drift too large 2.85645612421451 10.9145414840742 split increased to 2 itime 926990 itsplit 1 acceleration/energy drift too large 3.15608449228603 13.0220703611050 split increased to 2 itime 926996 itsplit 1 acceleration/energy drift too large 3.82571307812826 10.8922793852159 split increased to 2 itime 927000 itsplit 1 acceleration/energy drift too large 2.27942364753828 13.7694575846206 split increased to 2 itime 927008 itsplit 1 acceleration/energy drift too large 3.09016258161837 16.5599521943510 split increased to 2 itime 927009 itsplit 1 acceleration/energy drift too large 3.18421294728376 10.0454781191284 split increased to 2 itime 927015 itsplit 1 acceleration/energy drift too large 2.70969727357187 15.5925461600440 split increased to 2 itime 927018 itsplit 1 acceleration/energy drift too large 2.88282001617242 14.1283319381754 split increased to 2 itime 927019 itsplit 1 acceleration/energy drift too large 3.45495914637524 10.2673275171171 split increased to 2 itime 927034 itsplit 1 acceleration/energy drift too large 2.50607075740897 10.9243714819508 split increased to 2 itime 927083 itsplit 1 acceleration/energy drift too large 3.75318427236537 10.2977764810336 split increased to 2 itime 927178 itsplit 1 acceleration/energy drift too large 2.71375807232855 17.9366836908205 split increased to 2 itime 927179 itsplit 1 acceleration/energy drift too large 3.69770394815231 12.1854056584926 split increased to 2 itime 927196 itsplit 1 acceleration/energy drift too large 1.99682977481860 14.1522017669013 split increased to 2 itime 927202 itsplit 1 acceleration/energy drift too large 5.54698662007708 10.3967947650435 split increased to 2 itime 927206 itsplit 1 acceleration/energy drift too large 2.70288862979091 12.3910446374871 split increased to 2 itime 927207 itsplit 1 acceleration/energy drift too large 3.37223749022815 12.5286667840265 split increased to 2 itime 927214 itsplit 1 acceleration/energy drift too large 3.55972287078091 12.2018193165741 split increased to 2 itime 927235 itsplit 1 acceleration/energy drift too large 2.76073460283047 10.1915918099292 split increased to 2 itime 927284 itsplit 1 acceleration/energy drift too large 4.05274610413843 10.0991188694881 split increased to 2 itime 933738 itsplit 1 acceleration/energy drift too large 5.23977091259578 12.4834656884951 split increased to 2 itime 933995 itsplit 1 acceleration/energy drift too large 3.25498406440961 10.3007320458467 split increased to 2 itime 938250 itsplit 1 acceleration/energy drift too large 2.94304604625915 12.2444726278912 split increased to 2 itime 938253 itsplit 1 acceleration/energy drift too large 2.05798405881767 11.5002360879095 split increased to 2 itime 938328 itsplit 1 acceleration/energy drift too large 3.44964489780285 24.1476988477790 split increased to 2 itime 939850 itsplit 1 acceleration/energy drift too large 6.78885229817901 16.5900023799422 split increased to 2 itime 943471 itsplit 1 acceleration/energy drift too large 5.82678507210135 24.6340779037091 split increased to 2 itime 944680 itsplit 1 acceleration/energy drift too large 5.18940440922303 12.7007904037800 split increased to 2 itime 945498 itsplit 1 acceleration/energy drift too large 5.35428437652620 11.7535133734239 split increased to 2 itime 950427 itsplit 1 acceleration/energy drift too large 4.55162592862716 10.8719958973851 split increased to 2 itime 951077 itsplit 1 acceleration/energy drift too large 6.38147579821281 25.5401187665015 split increased to 2 itime 951175 itsplit 1 acceleration/energy drift too large 4.26729194647760 10.1537846942208 split increased to 2 itime 951259 itsplit 1 acceleration/energy drift too large 4.76878350078769 11.6116472107122 split increased to 2 itime 951754 itsplit 1 acceleration/energy drift too large 8.77958285185338 30.4534713706681 split increased to 2 itime 952778 itsplit 1 acceleration/energy drift too large 3.56125187587214 10.3168465365286 split increased to 2 itime 953676 itsplit 1 acceleration/energy drift too large 3.81612277478126 10.1488231153088 split increased to 2 itime 953683 itsplit 1 acceleration/energy drift too large 3.33931536850662 10.5224166868613 split increased to 2 itime 954051 itsplit 1 acceleration/energy drift too large 5.39546570956672 10.2259661090390 split increased to 2 itime 954168 itsplit 1 acceleration/energy drift too large 5.01868309144268 12.2560169529860 split increased to 2 itime 954247 itsplit 1 acceleration/energy drift too large 2.88496402964613 10.3921477842572 split increased to 2 itime 954789 itsplit 1 acceleration/energy drift too large 2.54908704555533 10.5976018513555 split increased to 2 itime 954818 itsplit 1 acceleration/energy drift too large 2.98289557057861 10.6346457535264 split increased to 2 itime 954825 itsplit 1 acceleration/energy drift too large 3.31385324987540 10.6927502609962 split increased to 2 itime 956021 itsplit 1 acceleration/energy drift too large 5.82454924506218 10.3506060040066 split increased to 2 itime 958958 itsplit 1 acceleration/energy drift too large 7.90187303128310 24.0423129854359 split increased to 2 itime 959066 itsplit 1 acceleration/energy drift too large 4.84078628479393 10.8721029701479 split increased to 2 itime 959950 itsplit 1 acceleration/energy drift too large 5.38140146381624 12.0821188629450 split increased to 2 itime 960750 itsplit 1 acceleration/energy drift too large 2.45200560225983 12.2138919788738 split increased to 2 itime 963598 itsplit 1 acceleration/energy drift too large 4.80829251553583 18.0786950351927 split increased to 2 itime 964756 itsplit 1 acceleration/energy drift too large 1.92684696104599 14.3225498468162 split increased to 2 itime 965005 itsplit 1 acceleration/energy drift too large 3.38051856673097 13.5164443579456 split increased to 2 itime 966501 itsplit 1 acceleration/energy drift too large 5.02392232851096 18.2014384280205 split increased to 2 itime 968651 itsplit 1 acceleration/energy drift too large 10.8939133147482 37.9792756831615 split increased to 2 itime 969921 itsplit 1 acceleration/energy drift too large 6.25537857545006 15.7930940357674 split increased to 2 itime 973435 itsplit 1 acceleration/energy drift too large 4.95303977839136 10.3895854620251 split increased to 2 itime 975524 itsplit 1 acceleration/energy drift too large 4.43505836691903 12.4499447625922 split increased to 2 itime 976936 itsplit 1 acceleration/energy drift too large 2.22395266345729 10.3183961405875 split increased to 2 itime 977785 itsplit 1 acceleration/energy drift too large 7.38517455742916 13.7375899126670 split increased to 2 itime 979097 itsplit 1 acceleration/energy drift too large 5.42766800882002 11.3746794397026 split increased to 2 itime 979138 itsplit 1 acceleration/energy drift too large 4.69477900799110 13.9855929730825 split increased to 2 itime 980937 itsplit 1 acceleration/energy drift too large 4.56709827410279 12.2866018672929 split increased to 2 itime 981082 itsplit 1 acceleration/energy drift too large 4.22843662737844 15.9986236576054 split increased to 2 itime 983446 itsplit 1 acceleration/energy drift too large 7.28503729750069 28.0900437565608 split increased to 2 itime 988502 itsplit 1 acceleration/energy drift too large 3.09892815129042 13.1677379200501 split increased to 2 itime 989161 itsplit 1 acceleration/energy drift too large 5.02723350945619 14.2627980639176 split increased to 2 itime 990132 itsplit 1 acceleration/energy drift too large 3.62203937128740 20.0320284014358 split increased to 2 itime 990751 itsplit 1 acceleration/energy drift too large 4.42295413564357 10.6714381752827 split increased to 2 itime 992731 itsplit 1 acceleration/energy drift too large 7.57497282303292 17.6580167906195 split increased to 2 itime 993382 itsplit 1 acceleration/energy drift too large 3.78003912651920 10.2318302682778 split increased to 2 itime 994149 itsplit 1 acceleration/energy drift too large 1.70558181148873 11.2124394008163 split increased to 2 itime 996592 itsplit 1 acceleration/energy drift too large 1.98152789335267 10.0315596865563 split increased to 2 itime 998563 itsplit 1 acceleration/energy drift too large 3.31628517915314 23.0713856251341 split increased to 2 itime 999178 itsplit 1 acceleration/energy drift too large 7.41509555887398 28.0813685506388 split increased to 2 itime 999369 itsplit 1 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: 1.56250E-02 Energy & gradient evaluation: 3.36891E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.96145E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 396.207031250000 sec