-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_REMD.inp Output file : 1L2Y_REMD.out_GB000 Sidechain potential file : /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc SCp potential file : /users/adam/unres//PARAM/scp.parm Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/adam/unres//PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm Threading database : /users/adam/unres//PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ Version 2.5 build 62 compiled Sun May 13 16:07:22 2012 compiled by adam@matrix.chem.cornell.edu OS name: Linux OS release: 2.6.34.9-69.fc13.x86_64 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 flags: INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -O3 -ip -w FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... ++++ End of compile info ++++ Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed(4)= 0 0 -46 -45086 ran_num 6.422640197456531E-013 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 2 Library routine used to diagonalize matrices. =========================== Parameters of the MD run =========================== The units are: positions: angstrom, time: 48.9 fs velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 energy: kcal/mol, temperature: K Number of time steps: 1000000 Initial time step of numerical integration: 0.20000 natural units 9.78000 fs A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. Short-range force cutoff 2.00 lambda 0.30 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 Maximum velocity threshold to reduce velocities: 20.00000 Frequency of property output: 10000 Frequency of coordinate output: 10000 Berendsen bath calculation Temperature: 300.00000 Coupling constant (tau): 1.00000 Momenta will be reset at zero every 1000 steps Velocities will be reset at random every 10000 steps ============================== End of MD run setup ============================= REMD setup NREP= 16 NSTEX= 100000 SYNC= T NSYN= 100000 TRAJCACHE= 1 tlist 250.000000000000 260.000000000000 270.000000000000 280.000000000000 290.000000000000 300.000000000000 310.000000000000 320.000000000000 330.000000000000 340.000000000000 350.000000000000 360.000000000000 370.000000000000 380.000000000000 390.000000000000 400.000000000000 mlist 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Total number of replicas 16 ============================== End of REMD run setup ============================= Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 PDB data will be read from file ../../../1L2Y.pdb Nres: 21 Backbone and SC coordinates as read from the PDB 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 nsup= 20 nstart_sup= 2 ITEL 1 21 0 2 14 1 3 5 1 4 8 1 5 4 1 6 13 1 7 7 1 8 5 1 9 19 1 10 16 1 11 10 1 12 10 2 13 20 1 14 12 1 15 12 1 16 10 1 17 18 2 18 20 2 19 20 2 20 20 1 21 12 0 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 ASN 2 -180.0 180.0 LEU 3 -180.0 180.0 TYR 4 -180.0 180.0 ILE 5 -180.0 180.0 GLN 6 -180.0 180.0 TRP 7 -180.0 180.0 LEU 8 -180.0 180.0 LYS 9 -180.0 180.0 ASP 10 -180.0 180.0 GLY 11 -180.0 180.0 GLY 12 -180.0 180.0 PRO 13 -180.0 180.0 SER 14 -180.0 180.0 SER 15 -180.0 180.0 GLY 16 -180.0 180.0 ARG 17 -180.0 180.0 PRO 18 -180.0 180.0 PRO 19 -180.0 180.0 PRO 20 -180.0 180.0 SER 21 -180.0 180.0 D 22 -180.0 180.0 nsup= 20 nsup= 20 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 21 IZ_SC= 0 Contact order: 0.308441558441558 Shifting contacts: 2 2 1 ILE 5 ASN 2 2 TRP 7 TYR 4 3 LEU 8 TYR 4 4 LEU 8 ILE 5 5 LYS 9 GLN 6 6 GLY 12 TRP 7 7 GLY 12 LEU 8 8 SER 14 GLY 11 9 SER 15 ASP 10 10 SER 15 GLY 11 11 PRO 19 TRP 7 12 PRO 20 LEU 3 13 PRO 20 TYR 4 14 PRO 20 TRP 7 Extended chain initial geometry. Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 D 22 3.800 90.000 180.000 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Replica exchange molecular dynamics (REMD) calculation. ******************************************************************************** Calling chainbuild Calling REMD MREMD 16 time before 1.171875000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 i2set 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 i,j,il,il1,i_index(i,j,il,il1) ifirst 1 nupa 1: 2 ndowna 1: nupa 2: 3 ndowna 2: 1 nupa 3: 4 ndowna 3: 2 nupa 4: 5 ndowna 4: 3 nupa 5: 6 ndowna 5: 4 nupa 6: 7 ndowna 6: 5 nupa 7: 8 ndowna 7: 6 nupa 8: 9 ndowna 8: 7 nupa 9: 10 ndowna 9: 8 nupa 10: 11 ndowna 10: 9 nupa 11: 12 ndowna 11: 10 nupa 12: 13 ndowna 12: 11 nupa 13: 14 ndowna 13: 12 nupa 14: 15 ndowna 14: 13 nupa 15: 16 ndowna 15: 14 nupa 16: ndowna 16: 15 REMD Temperature: 250.00000 ====================MD calculation start==================== Initial velocities randomly generated Initial velocities 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: -1.347581050579500E-017 1.082148419404750E-017 4.083578941150001E-018 alpha-carbon coordinates centroid coordinates X Y Z X Y Z D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 D 22 3.800 90.000 180.000 0.000 180.000 180.000 Potential energy and its components Virtual-chain energies: EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p) EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional) ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local) ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order) ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= 2.499553E+01 (total) Initial: Kinetic energy 2.63515E+01 potential energy 2.49955E+01 total energy 5.13470E+01 maximum acceleration 7.10627E-01 Setup time 1.562500000000000E-002 acceleration/energy drift too large 6.01872884619312 20.2592193938126 split increased to 2 itime 139 itsplit 1 acceleration/energy drift too large 4.74983079650855 19.5228610395193 split increased to 2 itime 766 itsplit 1 acceleration/energy drift too large 2.42980134136891 12.0406014227438 split increased to 2 itime 814 itsplit 1 acceleration/energy drift too large 2.72440113412620 19.5377049768865 split increased to 2 itime 1721 itsplit 1 acceleration/energy drift too large 3.15919805676186 13.6416206054045 split increased to 2 itime 2159 itsplit 1 acceleration/energy drift too large 4.49925170174960 12.6486736453362 split increased to 2 itime 2764 itsplit 1 acceleration/energy drift too large 4.96902320146049 15.8249185775960 split increased to 2 itime 2803 itsplit 1 acceleration/energy drift too large 3.86936220846959 19.0168887838164 split increased to 2 itime 3803 itsplit 1 acceleration/energy drift too large 7.20491206720874 20.9721304471975 split increased to 2 itime 5165 itsplit 1 acceleration/energy drift too large 2.84166893514261 10.1117521454467 split increased to 2 itime 6122 itsplit 1 acceleration/energy drift too large 3.05143756190817 10.6364332980644 split increased to 2 itime 6901 itsplit 1 acceleration/energy drift too large 7.70123589522393 23.7935036895577 split increased to 2 itime 7340 itsplit 1 Velocities reset to random values, time 1999.80 acceleration/energy drift too large 11.6354071599874 51.5009864640833 split increased to 2 itime 11808 itsplit 1 acceleration/energy drift too large 5.28327594999131 11.1128643695182 split increased to 2 itime 12607 itsplit 1 acceleration/energy drift too large 2.38140641277758 19.1079051686024 split increased to 2 itime 13445 itsplit 1 acceleration/energy drift too large 12.2496712383343 64.9847489681614 split increased to 2 itime 13548 itsplit 1 acceleration/energy drift too large 7.44377174513165 22.7667228358058 split increased to 2 itime 13650 itsplit 1 acceleration/energy drift too large 4.20125556520394 10.2171757103044 split increased to 2 itime 14207 itsplit 1 acceleration/energy drift too large 6.60707563004684 18.8934595483807 split increased to 2 itime 14677 itsplit 1 acceleration/energy drift too large 7.45216174819551 24.4938606702042 split increased to 2 itime 15132 itsplit 1 acceleration/energy drift too large 6.99505557934837 18.7047318940532 split increased to 2 itime 17282 itsplit 1 acceleration/energy drift too large 2.23930018536109 11.7694706486093 split increased to 2 itime 18194 itsplit 1 Velocities reset to random values, time 3999.80 acceleration/energy drift too large 5.47563395191991 14.2572925849945 split increased to 2 itime 21244 itsplit 1 acceleration/energy drift too large 3.62604081748416 17.0476062181967 split increased to 2 itime 21484 itsplit 1 acceleration/energy drift too large 2.97846143694444 10.9929107295660 split increased to 2 itime 21624 itsplit 1 acceleration/energy drift too large 9.48302167983757 45.8513332274356 split increased to 2 itime 22122 itsplit 1 acceleration/energy drift too large 10.8638437029045 58.6303764307960 split increased to 2 itime 22356 itsplit 1 acceleration/energy drift too large 2.54163811597567 13.2808399968031 split increased to 4 itime 22356 itsplit 2 acceleration/energy drift too large 5.07305132246483 24.6932332171085 split increased to 2 itime 23194 itsplit 1 acceleration/energy drift too large 3.00493628697445 18.2020936055883 split increased to 2 itime 23501 itsplit 1 acceleration/energy drift too large 4.78046968888152 16.3911739319017 split increased to 2 itime 24653 itsplit 1 acceleration/energy drift too large 5.51863359670277 21.6434203108233 split increased to 2 itime 26334 itsplit 1 acceleration/energy drift too large 3.96579870857696 13.8237246202860 split increased to 2 itime 26485 itsplit 1 acceleration/energy drift too large 6.12828016734532 42.8971634541535 split increased to 2 itime 26752 itsplit 1 acceleration/energy drift too large 4.11829826507824 15.5402866484302 split increased to 2 itime 26922 itsplit 1 acceleration/energy drift too large 6.04002406527162 16.7055308519018 split increased to 2 itime 27690 itsplit 1 Velocities reset to random values, time 5999.80 acceleration/energy drift too large 8.38660842869076 25.3591960594494 split increased to 2 itime 34178 itsplit 1 acceleration/energy drift too large 10.9882246612523 58.7557177221095 split increased to 2 itime 36227 itsplit 1 acceleration/energy drift too large 5.05659941681037 31.8337369644708 split increased to 2 itime 36265 itsplit 1 Velocities reset to random values, time 7999.80 acceleration/energy drift too large 2.71434857030693 17.4163763879749 split increased to 2 itime 40190 itsplit 1 acceleration/energy drift too large 4.30804696366580 13.8194511957359 split increased to 2 itime 42937 itsplit 1 acceleration/energy drift too large 5.36273804328155 14.7019083967302 split increased to 2 itime 46432 itsplit 1 acceleration/energy drift too large 5.21978786131259 30.1432910261118 split increased to 2 itime 46504 itsplit 1 acceleration/energy drift too large 3.99436874867100 13.2783035079613 split increased to 2 itime 48239 itsplit 1 Velocities reset to random values, time 9999.80 acceleration/energy drift too large 3.96343649671360 11.8225748608274 split increased to 2 itime 50401 itsplit 1 acceleration/energy drift too large 3.50803757267449 12.7784136139136 split increased to 2 itime 51287 itsplit 1 acceleration/energy drift too large 6.23134277699863 19.9603968582112 split increased to 2 itime 52940 itsplit 1 acceleration/energy drift too large 6.51677331640127 19.0647823515166 split increased to 2 itime 53907 itsplit 1 acceleration/energy drift too large 3.15503159133594 11.4554547415408 split increased to 2 itime 53908 itsplit 1 acceleration/energy drift too large 6.84515553641081 14.3026941075444 split increased to 2 itime 54963 itsplit 1 acceleration/energy drift too large 5.20299172981178 15.1228442011201 split increased to 2 itime 57697 itsplit 1 acceleration/energy drift too large 3.30207550227888 23.1093744770291 split increased to 2 itime 58475 itsplit 1 acceleration/energy drift too large 4.89942409120106 12.1031448388269 split increased to 2 itime 59227 itsplit 1 acceleration/energy drift too large 3.17787244403120 16.4718673445683 split increased to 2 itime 59781 itsplit 1 Velocities reset to random values, time 11999.80 acceleration/energy drift too large 6.97338281423259 17.1968575059626 split increased to 2 itime 65549 itsplit 1 acceleration/energy drift too large 7.64008965585912 25.1540520977120 split increased to 2 itime 66999 itsplit 1 acceleration/energy drift too large 9.86056027080071 44.9702180104463 split increased to 2 itime 67318 itsplit 1 acceleration/energy drift too large 3.21827674595868 11.6977308236240 split increased to 2 itime 69680 itsplit 1 Velocities reset to random values, time 13999.80 acceleration/energy drift too large 4.30731565909926 20.7967818934947 split increased to 2 itime 72030 itsplit 1 acceleration/energy drift too large 7.83388976415359 26.1373163125412 split increased to 2 itime 72712 itsplit 1 acceleration/energy drift too large 4.07923425251393 11.5761095281845 split increased to 2 itime 73293 itsplit 1 acceleration/energy drift too large 7.07820634835438 25.5314618601109 split increased to 2 itime 75847 itsplit 1 acceleration/energy drift too large 5.30631216749777 19.3819517361230 split increased to 2 itime 77813 itsplit 1 acceleration/energy drift too large 4.90137388269755 21.9389523332814 split increased to 2 itime 78647 itsplit 1 acceleration/energy drift too large 4.37302703630593 12.8814610195086 split increased to 2 itime 78761 itsplit 1 Velocities reset to random values, time 15999.80 acceleration/energy drift too large 12.5793161019678 77.1606597567833 split increased to 2 itime 81690 itsplit 1 acceleration/energy drift too large 14.1433369956199 83.7077947516374 split increased to 2 itime 81946 itsplit 1 acceleration/energy drift too large 4.14781018166589 11.7223005932215 split increased to 2 itime 82378 itsplit 1 acceleration/energy drift too large 2.59175652275193 10.0451105914574 split increased to 2 itime 84005 itsplit 1 acceleration/energy drift too large 3.56050764257851 19.2265506063186 split increased to 2 itime 85523 itsplit 1 acceleration/energy drift too large 2.57060234801271 11.5463540288606 split increased to 2 itime 85524 itsplit 1 acceleration/energy drift too large 7.06696413701550 15.3165037672047 split increased to 2 itime 89847 itsplit 1 Velocities reset to random values, time 17999.80 acceleration/energy drift too large 10.2370360008905 48.8123972161011 split increased to 2 itime 94395 itsplit 1 acceleration/energy drift too large 2.47298724447893 11.4227253581067 split increased to 4 itime 94395 itsplit 2 acceleration/energy drift too large 6.12282835799477 18.6950582486677 split increased to 2 itime 95973 itsplit 1 acceleration/energy drift too large 7.53154738738746 26.9331387043654 split increased to 2 itime 96333 itsplit 1 acceleration/energy drift too large 7.17138345743283 22.1398257918480 split increased to 2 itime 97687 itsplit 1 acceleration/energy drift too large 5.39476831940613 14.6186292280039 split increased to 2 itime 98250 itsplit 1 Velocities reset to random values, time 19999.80 REMD synchro at 100000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 32.4570312500000 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 1.00000 1 ACC 4 280.00000 1.00000 1 ACC 5 290.00000 1.00000 1 ACC 6 300.00000 0.00000 1 ACC 7 310.00000 1.00000 1 ACC 8 320.00000 1.00000 1 ACC 9 330.00000 1.00000 1 ACC 10 340.00000 0.00000 1 ACC 11 350.00000 1.00000 1 ACC 12 360.00000 1.00000 1 ACC 13 370.00000 1.00000 1 ACC 14 380.00000 0.00000 1 ACC 15 390.00000 1.00000 1 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 5.51742436744485 14.0265976214885 split increased to 2 itime 100969 itsplit 1 acceleration/energy drift too large 8.07631683553030 27.4157645268179 split increased to 2 itime 101211 itsplit 1 acceleration/energy drift too large 7.53875747318140 25.3328732954551 split increased to 2 itime 108352 itsplit 1 Velocities reset to random values, time 21999.80 acceleration/energy drift too large 9.39240083505564 39.4249240389017 split increased to 2 itime 110190 itsplit 1 acceleration/energy drift too large 4.76024818679591 30.4924635834113 split increased to 2 itime 110638 itsplit 1 acceleration/energy drift too large 1.31288243287358 10.8527620928399 split increased to 2 itime 110639 itsplit 1 acceleration/energy drift too large 6.81636183959539 33.1184415378304 split increased to 2 itime 112145 itsplit 1 acceleration/energy drift too large 3.98665078701864 21.8401031536524 split increased to 2 itime 112531 itsplit 1 acceleration/energy drift too large 2.30301545304386 13.1975597100287 split increased to 2 itime 112566 itsplit 1 acceleration/energy drift too large 5.77055810298729 20.6058094052798 split increased to 2 itime 115260 itsplit 1 acceleration/energy drift too large 4.92220818641102 11.3454156652110 split increased to 2 itime 115909 itsplit 1 acceleration/energy drift too large 2.14761338786285 11.1477590847579 split increased to 2 itime 117210 itsplit 1 acceleration/energy drift too large 5.23498360872986 27.0934886945752 split increased to 2 itime 119472 itsplit 1 acceleration/energy drift too large 4.11585782105189 11.4508735593269 split increased to 2 itime 119533 itsplit 1 Velocities reset to random values, time 23999.80 acceleration/energy drift too large 2.43798570374047 11.1861669030335 split increased to 2 itime 120113 itsplit 1 acceleration/energy drift too large 11.7521488319802 61.7701860413211 split increased to 2 itime 123112 itsplit 1 acceleration/energy drift too large 2.53897053368932 11.3666539546643 split increased to 2 itime 125045 itsplit 1 acceleration/energy drift too large 12.8387105719924 54.5120891554408 split increased to 2 itime 125202 itsplit 1 acceleration/energy drift too large 10.9350899589753 56.2610284056609 split increased to 2 itime 125646 itsplit 1 acceleration/energy drift too large 13.8303247530903 85.2058047271786 split increased to 2 itime 125879 itsplit 1 acceleration/energy drift too large 4.20972635890044 11.7844987862646 split increased to 2 itime 126284 itsplit 1 acceleration/energy drift too large 5.62409852785931 14.3089065432378 split increased to 2 itime 126902 itsplit 1 acceleration/energy drift too large 11.6497884218717 61.8300321802005 split increased to 2 itime 127489 itsplit 1 acceleration/energy drift too large 3.52041662786424 26.5497349239630 split increased to 2 itime 128825 itsplit 1 acceleration/energy drift too large 9.91725669960011 48.0420317005275 split increased to 2 itime 129459 itsplit 1 Velocities reset to random values, time 25999.80 acceleration/energy drift too large 6.33840263238366 19.8955965216626 split increased to 2 itime 131496 itsplit 1 acceleration/energy drift too large 6.89779881849586 24.6361446985916 split increased to 2 itime 131719 itsplit 1 acceleration/energy drift too large 8.64476537657602 38.5151251917489 split increased to 2 itime 135543 itsplit 1 acceleration/energy drift too large 2.73210798461626 15.9427674606313 split increased to 2 itime 136208 itsplit 1 acceleration/energy drift too large 3.99145270898172 23.1504394395399 split increased to 2 itime 137549 itsplit 1 acceleration/energy drift too large 2.97411118249101 13.3313779276461 split increased to 2 itime 137550 itsplit 1 acceleration/energy drift too large 7.34453895024246 23.0423555004243 split increased to 2 itime 138034 itsplit 1 acceleration/energy drift too large 4.13591996818445 13.7228637318129 split increased to 2 itime 139196 itsplit 1 Velocities reset to random values, time 27999.80 acceleration/energy drift too large 5.27170590488248 15.8994715154301 split increased to 2 itime 141895 itsplit 1 acceleration/energy drift too large 2.29549552314348 11.3527523827965 split increased to 2 itime 142335 itsplit 1 acceleration/energy drift too large 2.80950075819075 17.5454765181910 split increased to 2 itime 146511 itsplit 1 acceleration/energy drift too large 7.66979890644345 28.1269913668128 split increased to 2 itime 146571 itsplit 1 acceleration/energy drift too large 1.83750482976047 11.2927046869647 split increased to 2 itime 147455 itsplit 1 acceleration/energy drift too large 4.49097553734581 13.5025464597718 split increased to 2 itime 148360 itsplit 1 acceleration/energy drift too large 12.7753819538135 67.2597458490523 split increased to 2 itime 149346 itsplit 1 Velocities reset to random values, time 29999.80 acceleration/energy drift too large 3.13918770825019 12.9183895635247 split increased to 2 itime 150047 itsplit 1 acceleration/energy drift too large 7.70495773801530 27.4202024361163 split increased to 2 itime 150578 itsplit 1 acceleration/energy drift too large 4.50509674993982 12.6869728568690 split increased to 2 itime 151694 itsplit 1 acceleration/energy drift too large 2.46122634502520 10.4875528280421 split increased to 2 itime 153958 itsplit 1 acceleration/energy drift too large 3.30042271841076 11.7664919359739 split increased to 2 itime 154278 itsplit 1 acceleration/energy drift too large 2.91433380110864 17.4391177991060 split increased to 2 itime 156449 itsplit 1 acceleration/energy drift too large 2.65241760471706 15.3892689211646 split increased to 2 itime 157551 itsplit 1 Velocities reset to random values, time 31999.80 acceleration/energy drift too large 4.86481547725471 13.0337216522816 split increased to 2 itime 161291 itsplit 1 acceleration/energy drift too large 4.67711534592990 19.5555895474847 split increased to 2 itime 161406 itsplit 1 acceleration/energy drift too large 7.24277639005596 23.6959197447202 split increased to 2 itime 163001 itsplit 1 acceleration/energy drift too large 7.16437989183504 32.4539908463105 split increased to 2 itime 165574 itsplit 1 acceleration/energy drift too large 8.94832543499673 33.7422110303631 split increased to 2 itime 167127 itsplit 1 acceleration/energy drift too large 2.40318050495548 12.9399160373974 split increased to 2 itime 168087 itsplit 1 acceleration/energy drift too large 5.08619308531763 19.7772999197684 split increased to 2 itime 168216 itsplit 1 acceleration/energy drift too large 8.28851386545201 31.6841420255888 split increased to 2 itime 168330 itsplit 1 acceleration/energy drift too large 5.17352821027988 17.4815236076176 split increased to 2 itime 168639 itsplit 1 acceleration/energy drift too large 2.66900352352891 15.7196773953528 split increased to 2 itime 169647 itsplit 1 Velocities reset to random values, time 33999.80 acceleration/energy drift too large 2.84582404833511 13.3758961875279 split increased to 2 itime 171732 itsplit 1 acceleration/energy drift too large 4.37087753838403 11.9358322781346 split increased to 2 itime 173108 itsplit 1 acceleration/energy drift too large 7.26616424956899 26.7344874442642 split increased to 2 itime 174105 itsplit 1 acceleration/energy drift too large 2.91326123770430 17.0570957437834 split increased to 2 itime 174759 itsplit 1 acceleration/energy drift too large 4.94938768193702 15.8387782647101 split increased to 2 itime 176274 itsplit 1 acceleration/energy drift too large 2.40495213231953 11.3032965130233 split increased to 2 itime 177958 itsplit 1 acceleration/energy drift too large 5.47005295188550 18.8364891836282 split increased to 2 itime 178041 itsplit 1 acceleration/energy drift too large 4.32677806734398 14.0369541480040 split increased to 2 itime 179811 itsplit 1 Velocities reset to random values, time 35999.80 acceleration/energy drift too large 2.13713649414502 11.4238786773806 split increased to 2 itime 182294 itsplit 1 acceleration/energy drift too large 3.63311417481270 10.9196211161612 split increased to 2 itime 182445 itsplit 1 acceleration/energy drift too large 5.22807673884063 12.6896019176836 split increased to 2 itime 183672 itsplit 1 acceleration/energy drift too large 3.97075634982625 10.8151470781805 split increased to 2 itime 184124 itsplit 1 acceleration/energy drift too large 1.66428664666589 10.6981642972458 split increased to 2 itime 184576 itsplit 1 acceleration/energy drift too large 3.19698191856337 15.6513406019465 split increased to 2 itime 187296 itsplit 1 acceleration/energy drift too large 3.50528451775033 23.6957909486519 split increased to 2 itime 188215 itsplit 1 acceleration/energy drift too large 7.70753601951289 25.5040547735754 split increased to 2 itime 188485 itsplit 1 Velocities reset to random values, time 37999.80 acceleration/energy drift too large 7.30201529134417 29.3612786650354 split increased to 2 itime 190097 itsplit 1 acceleration/energy drift too large 2.97663403371506 10.5329409432660 split increased to 2 itime 192229 itsplit 1 acceleration/energy drift too large 6.00102112501053 17.2545438006455 split increased to 2 itime 192358 itsplit 1 acceleration/energy drift too large 7.11490690952608 23.9903146343609 split increased to 2 itime 193013 itsplit 1 acceleration/energy drift too large 3.63050744544843 10.5030943717994 split increased to 2 itime 196768 itsplit 1 acceleration/energy drift too large 4.38219369716297 12.4620798509392 split increased to 2 itime 198899 itsplit 1 Velocities reset to random values, time 39999.80 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 65.0585937500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.50000 2 ACC 2 260.00000 1.00000 2 ACC 3 270.00000 0.50000 2 ACC 4 280.00000 1.00000 2 ACC 5 290.00000 1.00000 2 ACC 6 300.00000 0.50000 2 ACC 7 310.00000 1.00000 2 ACC 8 320.00000 0.50000 2 ACC 9 330.00000 1.00000 2 ACC 10 340.00000 0.50000 2 ACC 11 350.00000 0.50000 2 ACC 12 360.00000 1.00000 2 ACC 13 370.00000 1.00000 2 ACC 14 380.00000 0.50000 2 ACC 15 390.00000 1.00000 2 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.12005598746506 26.8265104044733 split increased to 2 itime 201171 itsplit 1 acceleration/energy drift too large 5.06408092657911 11.7619391109019 split increased to 2 itime 205881 itsplit 1 acceleration/energy drift too large 3.95228704486008 10.7175271232026 split increased to 2 itime 205946 itsplit 1 acceleration/energy drift too large 4.94083300177811 12.3070448407487 split increased to 2 itime 205981 itsplit 1 acceleration/energy drift too large 14.0838944511248 77.7514175852990 split increased to 2 itime 207654 itsplit 1 acceleration/energy drift too large 3.54383555671123 19.7659337009395 split increased to 4 itime 207654 itsplit 2 acceleration/energy drift too large 3.02034284515368 11.4558591427247 split increased to 2 itime 209866 itsplit 1 acceleration/energy drift too large 4.17936302127454 20.4803767434982 split increased to 2 itime 209883 itsplit 1 Velocities reset to random values, time 41999.80 acceleration/energy drift too large 5.38994510406471 31.4907267266831 split increased to 2 itime 210052 itsplit 1 acceleration/energy drift too large 11.1927643619579 51.3158581610119 split increased to 2 itime 211225 itsplit 1 acceleration/energy drift too large 5.95818691696201 11.9755156929437 split increased to 2 itime 212943 itsplit 1 acceleration/energy drift too large 5.85919212752276 15.1525322983036 split increased to 2 itime 215707 itsplit 1 acceleration/energy drift too large 4.48717380378777 12.3899819649136 split increased to 2 itime 215726 itsplit 1 acceleration/energy drift too large 4.41952874000882 15.9157891887456 split increased to 2 itime 218908 itsplit 1 acceleration/energy drift too large 6.46389728068579 35.5873569666876 split increased to 2 itime 219156 itsplit 1 Velocities reset to random values, time 43999.80 acceleration/energy drift too large 4.91039207226218 15.4373257404077 split increased to 2 itime 220001 itsplit 1 acceleration/energy drift too large 12.2732224302885 56.8079617618095 split increased to 2 itime 220627 itsplit 1 acceleration/energy drift too large 4.81271719752747 11.3228740008231 split increased to 2 itime 220912 itsplit 1 acceleration/energy drift too large 3.87447878159296 10.8293451507620 split increased to 2 itime 221383 itsplit 1 acceleration/energy drift too large 5.26992023854901 13.6633658720417 split increased to 2 itime 223028 itsplit 1 acceleration/energy drift too large 4.55885166032367 15.7150206068581 split increased to 2 itime 228478 itsplit 1 Velocities reset to random values, time 45999.80 acceleration/energy drift too large 4.68899252783469 11.4969623789216 split increased to 2 itime 230031 itsplit 1 acceleration/energy drift too large 3.71894935396341 13.8702896011761 split increased to 2 itime 230039 itsplit 1 acceleration/energy drift too large 5.81066197577871 14.7086713645803 split increased to 2 itime 230131 itsplit 1 acceleration/energy drift too large 12.9775047589173 67.3033797903276 split increased to 2 itime 231674 itsplit 1 acceleration/energy drift too large 2.77913922606047 12.5678197461230 split increased to 4 itime 231674 itsplit 2 acceleration/energy drift too large 3.20590133189049 10.5492959576413 split increased to 2 itime 233247 itsplit 1 acceleration/energy drift too large 3.05610414398999 12.0900579947977 split increased to 2 itime 233562 itsplit 1 acceleration/energy drift too large 2.88486602699542 19.6125556144999 split increased to 2 itime 234697 itsplit 1 acceleration/energy drift too large 3.01148604088687 10.6935522342608 split increased to 2 itime 235099 itsplit 1 acceleration/energy drift too large 2.10638081681988 10.8366283051455 split increased to 2 itime 237838 itsplit 1 acceleration/energy drift too large 4.92952713491473 11.6684361091211 split increased to 2 itime 238585 itsplit 1 Velocities reset to random values, time 47999.80 acceleration/energy drift too large 7.21492533794259 12.8010011198368 split increased to 2 itime 241924 itsplit 1 acceleration/energy drift too large 4.95738912688542 14.9427641999267 split increased to 2 itime 242964 itsplit 1 acceleration/energy drift too large 5.65263715961087 15.2728506186217 split increased to 2 itime 243369 itsplit 1 acceleration/energy drift too large 5.60223112758211 14.2774720664666 split increased to 2 itime 243506 itsplit 1 acceleration/energy drift too large 4.75963628894287 10.9806253137581 split increased to 2 itime 243638 itsplit 1 acceleration/energy drift too large 6.15649019245663 14.7533307317650 split increased to 2 itime 243787 itsplit 1 acceleration/energy drift too large 5.12660551264934 12.1952853109267 split increased to 2 itime 243944 itsplit 1 acceleration/energy drift too large 6.11038329995401 24.7509080548857 split increased to 2 itime 244108 itsplit 1 acceleration/energy drift too large 8.00892300283006 20.0510330946193 split increased to 2 itime 244783 itsplit 1 acceleration/energy drift too large 3.09642709300335 12.1087234656764 split increased to 2 itime 245969 itsplit 1 acceleration/energy drift too large 5.31086637503857 16.2041290485040 split increased to 2 itime 246191 itsplit 1 acceleration/energy drift too large 2.78714651707087 16.0413343086024 split increased to 2 itime 246386 itsplit 1 acceleration/energy drift too large 8.58558639017791 33.1799985845112 split increased to 2 itime 247106 itsplit 1 acceleration/energy drift too large 3.68699369121782 11.4027637890993 split increased to 2 itime 247395 itsplit 1 acceleration/energy drift too large 3.15046881309695 17.2306592765123 split increased to 2 itime 248678 itsplit 1 Velocities reset to random values, time 49999.80 acceleration/energy drift too large 5.46590387894613 13.3773268869361 split increased to 2 itime 250995 itsplit 1 acceleration/energy drift too large 3.51492400773143 11.4473208028156 split increased to 2 itime 252706 itsplit 1 acceleration/energy drift too large 3.23179322206460 10.0465226493719 split increased to 2 itime 253636 itsplit 1 acceleration/energy drift too large 3.18533944039498 10.8326218717861 split increased to 2 itime 254852 itsplit 1 acceleration/energy drift too large 6.30916306134863 19.2201047617479 split increased to 2 itime 255716 itsplit 1 acceleration/energy drift too large 6.22279756457394 18.8015833890690 split increased to 2 itime 258223 itsplit 1 acceleration/energy drift too large 6.25892603292813 16.6726352776889 split increased to 2 itime 259428 itsplit 1 acceleration/energy drift too large 2.50474128600706 13.2263060719779 split increased to 2 itime 259802 itsplit 1 Velocities reset to random values, time 51999.80 acceleration/energy drift too large 9.69887436108203 42.7700032444463 split increased to 2 itime 261389 itsplit 1 acceleration/energy drift too large 4.92657874789024 15.2015454686545 split increased to 2 itime 266982 itsplit 1 Velocities reset to random values, time 53999.80 acceleration/energy drift too large 4.28290698513165 11.2626559291463 split increased to 2 itime 270216 itsplit 1 acceleration/energy drift too large 3.17009098471273 18.2859008425981 split increased to 2 itime 270908 itsplit 1 acceleration/energy drift too large 2.88191663965288 12.7129664832895 split increased to 2 itime 271940 itsplit 1 acceleration/energy drift too large 8.97953911000665 26.0449926061857 split increased to 2 itime 272989 itsplit 1 acceleration/energy drift too large 5.75003682092487 11.1873394140884 split increased to 2 itime 273490 itsplit 1 acceleration/energy drift too large 3.05900964176420 17.9989105583477 split increased to 2 itime 275687 itsplit 1 acceleration/energy drift too large 5.26869415309939 26.6464975094380 split increased to 2 itime 276139 itsplit 1 acceleration/energy drift too large 5.52160444042243 28.5629386407219 split increased to 2 itime 276533 itsplit 1 acceleration/energy drift too large 3.89834398437638 20.7807709706583 split increased to 2 itime 276777 itsplit 1 acceleration/energy drift too large 2.35929222026222 17.6330220639635 split increased to 2 itime 277586 itsplit 1 acceleration/energy drift too large 5.92549302543821 19.5824021700537 split increased to 2 itime 278607 itsplit 1 acceleration/energy drift too large 4.71335792340797 13.1077127549953 split increased to 2 itime 279037 itsplit 1 acceleration/energy drift too large 4.50657794062307 10.4004743921879 split increased to 2 itime 279999 itsplit 1 Velocities reset to random values, time 55999.80 acceleration/energy drift too large 6.31300669977864 20.4693652293443 split increased to 2 itime 281861 itsplit 1 acceleration/energy drift too large 4.42716634402676 18.9502705818514 split increased to 2 itime 283971 itsplit 1 acceleration/energy drift too large 8.71768505261655 18.7027501102351 split increased to 2 itime 284880 itsplit 1 acceleration/energy drift too large 3.01831173965245 13.1914074345964 split increased to 2 itime 288434 itsplit 1 acceleration/energy drift too large 12.7044713738884 64.1380603119273 split increased to 2 itime 289056 itsplit 1 Velocities reset to random values, time 57999.80 acceleration/energy drift too large 6.05774672607343 18.6687610707199 split increased to 2 itime 290218 itsplit 1 acceleration/energy drift too large 3.81058126314949 17.3394360112247 split increased to 2 itime 291486 itsplit 1 acceleration/energy drift too large 2.10302834353525 10.7492353405089 split increased to 2 itime 291877 itsplit 1 acceleration/energy drift too large 8.43843898824744 35.3222359656586 split increased to 2 itime 292547 itsplit 1 acceleration/energy drift too large 2.48813703262112 11.0771824142261 split increased to 2 itime 293442 itsplit 1 acceleration/energy drift too large 4.21427453721844 13.5045095846096 split increased to 2 itime 294765 itsplit 1 acceleration/energy drift too large 11.9678880049237 73.7514462316036 split increased to 2 itime 296397 itsplit 1 acceleration/energy drift too large 2.25248980875874 11.3636190035195 split increased to 4 itime 296397 itsplit 2 acceleration/energy drift too large 6.42465597627872 20.2067456358300 split increased to 2 itime 297259 itsplit 1 acceleration/energy drift too large 9.56793280863025 39.7068406493567 split increased to 2 itime 297884 itsplit 1 Velocities reset to random values, time 59999.80 REMD synchro at 300000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 97.6328125000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.66667 3 ACC 2 260.00000 0.66667 3 ACC 3 270.00000 0.33333 3 ACC 4 280.00000 0.66667 3 ACC 5 290.00000 0.66667 3 ACC 6 300.00000 0.66667 3 ACC 7 310.00000 1.00000 3 ACC 8 320.00000 0.33333 3 ACC 9 330.00000 0.66667 3 ACC 10 340.00000 0.33333 3 ACC 11 350.00000 0.66667 3 ACC 12 360.00000 1.00000 3 ACC 13 370.00000 1.00000 3 ACC 14 380.00000 0.66667 3 ACC 15 390.00000 1.00000 3 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.74653703100026 14.4961096534702 split increased to 2 itime 301817 itsplit 1 acceleration/energy drift too large 7.79294451616467 20.2605284316772 split increased to 2 itime 301856 itsplit 1 acceleration/energy drift too large 3.22683717777622 10.6507223254463 split increased to 2 itime 302334 itsplit 1 acceleration/energy drift too large 3.37558102706251 15.7899899006103 split increased to 2 itime 302786 itsplit 1 acceleration/energy drift too large 9.26967582884234 40.5509422466356 split increased to 2 itime 302927 itsplit 1 acceleration/energy drift too large 5.59396035020687 14.5198444548831 split increased to 2 itime 306770 itsplit 1 acceleration/energy drift too large 3.81431259225134 10.0467368891205 split increased to 2 itime 308593 itsplit 1 acceleration/energy drift too large 4.02776551332654 11.2812309617975 split increased to 2 itime 309015 itsplit 1 acceleration/energy drift too large 2.40010355334840 15.3736922789987 split increased to 2 itime 309336 itsplit 1 Velocities reset to random values, time 61999.80 acceleration/energy drift too large 10.0426638739962 44.1413156188282 split increased to 2 itime 310607 itsplit 1 acceleration/energy drift too large 5.74393443355665 16.9775995733477 split increased to 2 itime 310768 itsplit 1 acceleration/energy drift too large 2.13155020622275 11.1737821320008 split increased to 2 itime 313941 itsplit 1 acceleration/energy drift too large 2.56042198313778 14.4427752323447 split increased to 2 itime 314099 itsplit 1 acceleration/energy drift too large 2.69219157590331 12.0399825642012 split increased to 2 itime 317072 itsplit 1 acceleration/energy drift too large 4.65603573742887 14.5882500375727 split increased to 2 itime 317086 itsplit 1 acceleration/energy drift too large 2.90391207842248 17.1380162404347 split increased to 2 itime 318942 itsplit 1 acceleration/energy drift too large 2.47746229834933 15.9575194574532 split increased to 2 itime 319238 itsplit 1 Velocities reset to random values, time 63999.80 acceleration/energy drift too large 4.20284179212565 12.8997545432308 split increased to 2 itime 320525 itsplit 1 acceleration/energy drift too large 1.59701709664048 11.1668861471805 split increased to 2 itime 320596 itsplit 1 acceleration/energy drift too large 8.34237184387572 32.0298188717333 split increased to 2 itime 322320 itsplit 1 acceleration/energy drift too large 5.22605080463165 12.5692654377719 split increased to 2 itime 322900 itsplit 1 acceleration/energy drift too large 4.76944857336988 10.6149403068381 split increased to 2 itime 323261 itsplit 1 acceleration/energy drift too large 5.56269874546165 16.3368748314025 split increased to 2 itime 325685 itsplit 1 acceleration/energy drift too large 2.57593305191987 10.1350815779999 split increased to 2 itime 326332 itsplit 1 acceleration/energy drift too large 4.32574893165141 15.0650563248663 split increased to 2 itime 327307 itsplit 1 Velocities reset to random values, time 65999.80 acceleration/energy drift too large 5.12058216374403 15.0524512452061 split increased to 2 itime 331794 itsplit 1 acceleration/energy drift too large 4.24993209532194 12.7863340178675 split increased to 2 itime 332535 itsplit 1 acceleration/energy drift too large 5.17274241673191 29.6883952022451 split increased to 2 itime 332829 itsplit 1 Velocities reset to random values, time 67999.80 acceleration/energy drift too large 5.15213827178948 16.2695456739890 split increased to 2 itime 344204 itsplit 1 acceleration/energy drift too large 4.07124029064840 10.0726478693486 split increased to 2 itime 345745 itsplit 1 acceleration/energy drift too large 5.25616946588270 16.5593491116070 split increased to 2 itime 346209 itsplit 1 acceleration/energy drift too large 4.52521476440034 13.7603784691467 split increased to 2 itime 348191 itsplit 1 acceleration/energy drift too large 2.20397750980659 14.2824377234908 split increased to 2 itime 348308 itsplit 1 acceleration/energy drift too large 4.58559572673012 25.4467679743356 split increased to 2 itime 348309 itsplit 1 acceleration/energy drift too large 5.37796800293809 14.7171658034760 split increased to 2 itime 348729 itsplit 1 acceleration/energy drift too large 6.96841188002727 20.5603681985924 split increased to 2 itime 348803 itsplit 1 acceleration/energy drift too large 10.2087258449308 55.4899463957382 split increased to 2 itime 348906 itsplit 1 acceleration/energy drift too large 2.48444312235286 13.6864604356034 split increased to 4 itime 348906 itsplit 2 Velocities reset to random values, time 69999.80 acceleration/energy drift too large 2.85042276529144 14.8938570559057 split increased to 2 itime 354678 itsplit 1 acceleration/energy drift too large 6.18739217325295 23.0015837792323 split increased to 2 itime 354876 itsplit 1 acceleration/energy drift too large 5.45728095297666 14.8425785080493 split increased to 2 itime 355510 itsplit 1 acceleration/energy drift too large 3.25343752548132 19.7451451873440 split increased to 2 itime 355527 itsplit 1 acceleration/energy drift too large 9.50833446953568 46.3578058378884 split increased to 2 itime 356093 itsplit 1 acceleration/energy drift too large 3.83231910207820 10.3744572450315 split increased to 2 itime 357966 itsplit 1 acceleration/energy drift too large 5.36318616680579 25.8391892864297 split increased to 2 itime 358925 itsplit 1 Velocities reset to random values, time 71999.80 acceleration/energy drift too large 2.90973210361151 17.1476770308735 split increased to 2 itime 362329 itsplit 1 acceleration/energy drift too large 7.84096878915784 28.2417052063377 split increased to 2 itime 362901 itsplit 1 acceleration/energy drift too large 4.65399675194030 15.3778785409094 split increased to 2 itime 363831 itsplit 1 acceleration/energy drift too large 4.42167898696085 11.6821277965135 split increased to 2 itime 364639 itsplit 1 acceleration/energy drift too large 5.58769738163232 13.8114588181142 split increased to 2 itime 365283 itsplit 1 acceleration/energy drift too large 5.36183328656027 24.7726051738871 split increased to 2 itime 365598 itsplit 1 acceleration/energy drift too large 7.76409936436296 21.4255424312454 split increased to 2 itime 366491 itsplit 1 acceleration/energy drift too large 5.26867064214734 13.7162739685569 split increased to 2 itime 367022 itsplit 1 acceleration/energy drift too large 6.44305467339040 14.8511611437300 split increased to 2 itime 368324 itsplit 1 Velocities reset to random values, time 73999.80 acceleration/energy drift too large 5.92956625141245 43.0606284961055 split increased to 2 itime 372219 itsplit 1 acceleration/energy drift too large 5.52315712685407 19.5387265522369 split increased to 2 itime 374563 itsplit 1 acceleration/energy drift too large 3.43899288073537 11.7659324369125 split increased to 2 itime 375728 itsplit 1 acceleration/energy drift too large 4.84475825646286 13.7764264719732 split increased to 2 itime 375734 itsplit 1 acceleration/energy drift too large 5.04884009027345 20.8502560117513 split increased to 2 itime 377660 itsplit 1 acceleration/energy drift too large 3.19584780538516 13.5310421768747 split increased to 2 itime 378505 itsplit 1 acceleration/energy drift too large 4.86305094892220 14.6269658258019 split increased to 2 itime 379341 itsplit 1 acceleration/energy drift too large 4.94460215789803 12.0931183043119 split increased to 2 itime 379428 itsplit 1 Velocities reset to random values, time 75999.80 acceleration/energy drift too large 5.88913271427792 16.3185944028214 split increased to 2 itime 380389 itsplit 1 acceleration/energy drift too large 5.65360772929155 17.8954382079814 split increased to 2 itime 381485 itsplit 1 acceleration/energy drift too large 5.09433865261189 13.3427607674305 split increased to 2 itime 381962 itsplit 1 acceleration/energy drift too large 5.26599516519153 14.1947085510483 split increased to 2 itime 382105 itsplit 1 acceleration/energy drift too large 4.27415700797396 13.6537837615552 split increased to 2 itime 382808 itsplit 1 acceleration/energy drift too large 5.40570975007213 14.5138206458984 split increased to 2 itime 383030 itsplit 1 acceleration/energy drift too large 4.51403786035482 29.3042018229721 split increased to 2 itime 383323 itsplit 1 acceleration/energy drift too large 1.32865766422276 13.1091147284460 split increased to 2 itime 383324 itsplit 1 acceleration/energy drift too large 7.16233616985799 22.6467833861321 split increased to 2 itime 383440 itsplit 1 acceleration/energy drift too large 4.52262483069645 12.3507725155107 split increased to 2 itime 388153 itsplit 1 acceleration/energy drift too large 3.66329581123763 16.0333805023704 split increased to 2 itime 389074 itsplit 1 Velocities reset to random values, time 77999.80 acceleration/energy drift too large 5.74824505189952 12.9411508192371 split increased to 2 itime 390419 itsplit 1 acceleration/energy drift too large 2.47600976432689 13.8687791291948 split increased to 2 itime 391173 itsplit 1 acceleration/energy drift too large 2.33220132956298 12.4915751738750 split increased to 2 itime 391613 itsplit 1 acceleration/energy drift too large 2.28382221720213 11.9157019923583 split increased to 2 itime 392040 itsplit 1 acceleration/energy drift too large 5.89903328416914 13.3085683449634 split increased to 2 itime 393620 itsplit 1 acceleration/energy drift too large 5.20809103877739 13.1947744000292 split increased to 2 itime 394001 itsplit 1 acceleration/energy drift too large 7.31882779213365 17.3734689082338 split increased to 2 itime 394245 itsplit 1 acceleration/energy drift too large 2.29770061373230 10.5221353308330 split increased to 2 itime 394931 itsplit 1 acceleration/energy drift too large 6.66221571906720 19.2388256450955 split increased to 2 itime 397376 itsplit 1 acceleration/energy drift too large 5.06656286941232 13.1441434892435 split increased to 2 itime 398362 itsplit 1 acceleration/energy drift too large 2.35865642825049 15.2514475652846 split increased to 2 itime 398909 itsplit 1 acceleration/energy drift too large 3.10808383543609 11.8705551801477 split increased to 2 itime 398993 itsplit 1 acceleration/energy drift too large 2.59118694266504 14.7477344312607 split increased to 2 itime 399080 itsplit 1 Velocities reset to random values, time 79999.80 REMD synchro at 400000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 129.925781250000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.50000 4 ACC 2 260.00000 0.50000 4 ACC 3 270.00000 0.25000 4 ACC 4 280.00000 0.50000 4 ACC 5 290.00000 0.50000 4 ACC 6 300.00000 0.75000 4 ACC 7 310.00000 0.75000 4 ACC 8 320.00000 0.25000 4 ACC 9 330.00000 0.50000 4 ACC 10 340.00000 0.50000 4 ACC 11 350.00000 0.75000 4 ACC 12 360.00000 1.00000 4 ACC 13 370.00000 1.00000 4 ACC 14 380.00000 0.75000 4 ACC 15 390.00000 1.00000 4 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 5.11061343451897 12.6762882631184 split increased to 2 itime 401135 itsplit 1 acceleration/energy drift too large 3.30732311257863 18.5484258103036 split increased to 2 itime 403015 itsplit 1 acceleration/energy drift too large 2.71752742304277 13.0195883684556 split increased to 2 itime 403523 itsplit 1 acceleration/energy drift too large 6.33609205293826 27.7659185130186 split increased to 2 itime 403836 itsplit 1 acceleration/energy drift too large 2.19948474320004 10.5479060502446 split increased to 2 itime 404932 itsplit 1 acceleration/energy drift too large 6.46239265103868 16.8963695502868 split increased to 2 itime 405389 itsplit 1 acceleration/energy drift too large 3.76078390863811 10.3644593403161 split increased to 2 itime 405701 itsplit 1 acceleration/energy drift too large 4.28617695927949 10.9699640550932 split increased to 2 itime 406213 itsplit 1 acceleration/energy drift too large 4.39013645566034 19.8223488236473 split increased to 2 itime 406845 itsplit 1 acceleration/energy drift too large 8.66175598231922 24.6498263090524 split increased to 2 itime 407678 itsplit 1 acceleration/energy drift too large 5.12977947609520 11.7671156124732 split increased to 2 itime 409351 itsplit 1 Velocities reset to random values, time 81999.80 acceleration/energy drift too large 6.22284630174127 11.4025991035611 split increased to 2 itime 410687 itsplit 1 acceleration/energy drift too large 4.31085688679568 12.3248449695206 split increased to 2 itime 411142 itsplit 1 acceleration/energy drift too large 2.33167803048749 10.7509374705099 split increased to 2 itime 411882 itsplit 1 acceleration/energy drift too large 6.90011729083356 18.8034345224998 split increased to 2 itime 412024 itsplit 1 acceleration/energy drift too large 2.63019483905697 19.5851555203900 split increased to 2 itime 412504 itsplit 1 acceleration/energy drift too large 4.85532308943637 12.0182830630077 split increased to 2 itime 413316 itsplit 1 acceleration/energy drift too large 4.29246354871446 11.8856067831948 split increased to 2 itime 413931 itsplit 1 acceleration/energy drift too large 4.53840861400948 17.1238981723967 split increased to 2 itime 414035 itsplit 1 acceleration/energy drift too large 5.84783872870902 19.5279803825499 split increased to 2 itime 414164 itsplit 1 acceleration/energy drift too large 4.82099367727505 25.1276989894918 split increased to 2 itime 415060 itsplit 1 acceleration/energy drift too large 2.33431852584656 16.8733285222135 split increased to 2 itime 416187 itsplit 1 acceleration/energy drift too large 6.46353480170789 19.7644890852479 split increased to 2 itime 417008 itsplit 1 acceleration/energy drift too large 4.51326910594791 17.0610980702080 split increased to 2 itime 417355 itsplit 1 acceleration/energy drift too large 5.40434312564802 26.7016838119556 split increased to 2 itime 419158 itsplit 1 acceleration/energy drift too large 6.10329002472998 14.1290122828212 split increased to 2 itime 419516 itsplit 1 Velocities reset to random values, time 83999.80 acceleration/energy drift too large 4.31973832865928 17.8004480483302 split increased to 2 itime 420284 itsplit 1 acceleration/energy drift too large 5.45537840621313 19.6062506444591 split increased to 2 itime 421590 itsplit 1 acceleration/energy drift too large 8.54726150153755 32.5371884312401 split increased to 2 itime 421974 itsplit 1 acceleration/energy drift too large 6.08987013233523 12.5654017126875 split increased to 2 itime 422063 itsplit 1 acceleration/energy drift too large 3.88492805905722 15.8024635337514 split increased to 2 itime 422920 itsplit 1 acceleration/energy drift too large 5.10437571940544 25.0579057698207 split increased to 2 itime 424792 itsplit 1 acceleration/energy drift too large 7.03032558836901 22.3036698948097 split increased to 2 itime 425588 itsplit 1 acceleration/energy drift too large 4.90739065440440 10.4721867156118 split increased to 2 itime 426238 itsplit 1 acceleration/energy drift too large 6.52602620730483 14.8909415052468 split increased to 2 itime 426728 itsplit 1 acceleration/energy drift too large 5.98175407128341 20.5144724858188 split increased to 2 itime 427133 itsplit 1 acceleration/energy drift too large 5.10307921162576 16.1999087201499 split increased to 2 itime 429274 itsplit 1 acceleration/energy drift too large 4.68771747446478 10.6026381069787 split increased to 2 itime 429725 itsplit 1 Velocities reset to random values, time 85999.80 acceleration/energy drift too large 12.6960614236824 49.1823031344523 split increased to 2 itime 430292 itsplit 1 acceleration/energy drift too large 3.60707722689840 10.3837817025541 split increased to 2 itime 430371 itsplit 1 acceleration/energy drift too large 3.25830209541275 13.2600823276660 split increased to 2 itime 431345 itsplit 1 acceleration/energy drift too large 3.39585701881609 10.5475027294959 split increased to 2 itime 431840 itsplit 1 acceleration/energy drift too large 8.39217844762826 35.0116353388863 split increased to 2 itime 433658 itsplit 1 acceleration/energy drift too large 4.01791306725080 18.2215087917765 split increased to 2 itime 433659 itsplit 1 acceleration/energy drift too large 5.34092845799762 23.5124086621844 split increased to 2 itime 433880 itsplit 1 acceleration/energy drift too large 3.92402082131598 10.2127482571078 split increased to 2 itime 435523 itsplit 1 acceleration/energy drift too large 5.38937790628387 14.9119444104233 split increased to 2 itime 435759 itsplit 1 acceleration/energy drift too large 4.42427788308877 20.7268692385256 split increased to 2 itime 436040 itsplit 1 acceleration/energy drift too large 4.82817887745515 13.8918218665531 split increased to 2 itime 437558 itsplit 1 acceleration/energy drift too large 4.90300010811251 27.3609081366820 split increased to 2 itime 438594 itsplit 1 Velocities reset to random values, time 87999.80 acceleration/energy drift too large 5.28670832167430 12.2281201077977 split increased to 2 itime 441931 itsplit 1 acceleration/energy drift too large 6.49591111748349 11.9031252741567 split increased to 2 itime 442533 itsplit 1 acceleration/energy drift too large 6.25475058386385 25.6151934481788 split increased to 2 itime 444106 itsplit 1 acceleration/energy drift too large 4.52592848420134 13.2140037342282 split increased to 2 itime 445550 itsplit 1 acceleration/energy drift too large 6.07212996310294 14.6781192246878 split increased to 2 itime 445676 itsplit 1 acceleration/energy drift too large 2.80512745936832 11.5060826542009 split increased to 2 itime 447651 itsplit 1 acceleration/energy drift too large 6.24756002209494 23.5621147825419 split increased to 2 itime 447694 itsplit 1 acceleration/energy drift too large 4.15861406700537 16.3987321864479 split increased to 2 itime 448009 itsplit 1 acceleration/energy drift too large 5.20226235832301 10.7247053817557 split increased to 2 itime 448548 itsplit 1 acceleration/energy drift too large 4.85383700477519 13.0233505650366 split increased to 2 itime 449279 itsplit 1 Velocities reset to random values, time 89999.80 acceleration/energy drift too large 3.51797917116977 10.8955375010004 split increased to 2 itime 451736 itsplit 1 acceleration/energy drift too large 5.65226369635506 10.3299455197518 split increased to 2 itime 451863 itsplit 1 acceleration/energy drift too large 2.15100576006334 10.8596467679583 split increased to 2 itime 452671 itsplit 1 acceleration/energy drift too large 6.12885156720130 15.9790310236215 split increased to 2 itime 454665 itsplit 1 acceleration/energy drift too large 2.39374156646898 14.2501891512812 split increased to 2 itime 455404 itsplit 1 acceleration/energy drift too large 6.27439286786460 10.9750959098752 split increased to 2 itime 455750 itsplit 1 acceleration/energy drift too large 4.12817220451532 12.4544838359192 split increased to 2 itime 456506 itsplit 1 acceleration/energy drift too large 2.18053048961733 12.0130069851409 split increased to 2 itime 458158 itsplit 1 acceleration/energy drift too large 9.87629172788394 44.6582593158087 split increased to 2 itime 458219 itsplit 1 acceleration/energy drift too large 3.47319198122790 13.2534964334002 split increased to 2 itime 458252 itsplit 1 Velocities reset to random values, time 91999.80 acceleration/energy drift too large 7.02423900924881 21.5527013430013 split increased to 2 itime 460378 itsplit 1 acceleration/energy drift too large 4.71945508631981 14.2496205191637 split increased to 2 itime 462266 itsplit 1 acceleration/energy drift too large 4.54705245447910 10.9172622606431 split increased to 2 itime 463862 itsplit 1 acceleration/energy drift too large 5.78703756262989 11.3302491782032 split increased to 2 itime 465475 itsplit 1 acceleration/energy drift too large 3.89063033770301 14.4233856777009 split increased to 2 itime 466792 itsplit 1 acceleration/energy drift too large 3.99688747537146 14.9878089882256 split increased to 2 itime 467626 itsplit 1 acceleration/energy drift too large 4.32413291563623 10.1718861498166 split increased to 2 itime 468236 itsplit 1 acceleration/energy drift too large 3.98509021323454 11.7826777728994 split increased to 2 itime 468389 itsplit 1 acceleration/energy drift too large 10.1464104273359 48.7681491536489 split increased to 2 itime 468918 itsplit 1 Velocities reset to random values, time 93999.80 acceleration/energy drift too large 4.86613936943603 18.3132804898443 split increased to 2 itime 470376 itsplit 1 acceleration/energy drift too large 3.98714623316026 11.0698303331868 split increased to 2 itime 470908 itsplit 1 acceleration/energy drift too large 6.62831604728312 36.4805471348338 split increased to 2 itime 471810 itsplit 1 acceleration/energy drift too large 4.60853781155378 22.9066776441411 split increased to 2 itime 472259 itsplit 1 acceleration/energy drift too large 3.49590535846335 10.4338408307509 split increased to 2 itime 472456 itsplit 1 acceleration/energy drift too large 2.34004076744622 15.9758696476486 split increased to 2 itime 473520 itsplit 1 acceleration/energy drift too large 5.06863230167286 11.4729369685476 split increased to 2 itime 473986 itsplit 1 acceleration/energy drift too large 9.40053480341076 25.8170022706007 split increased to 2 itime 478842 itsplit 1 Velocities reset to random values, time 95999.80 acceleration/energy drift too large 4.17974382314440 15.1054815276154 split increased to 2 itime 480873 itsplit 1 acceleration/energy drift too large 4.28547242828707 23.8327738570182 split increased to 2 itime 480981 itsplit 1 acceleration/energy drift too large 4.41730348729905 12.8143764568801 split increased to 2 itime 481744 itsplit 1 acceleration/energy drift too large 2.29803000183096 11.5941071493627 split increased to 2 itime 485037 itsplit 1 acceleration/energy drift too large 4.90596696578139 15.1846360911404 split increased to 2 itime 485666 itsplit 1 acceleration/energy drift too large 5.63749678716790 19.6654681429800 split increased to 2 itime 486479 itsplit 1 acceleration/energy drift too large 8.43706781127981 23.7723606001725 split increased to 2 itime 487014 itsplit 1 acceleration/energy drift too large 7.66545458724698 17.0248186037216 split increased to 2 itime 488881 itsplit 1 Velocities reset to random values, time 97999.80 acceleration/energy drift too large 4.31780779411841 15.0031465249818 split increased to 2 itime 493900 itsplit 1 acceleration/energy drift too large 4.21032311619180 12.1958796697122 split increased to 2 itime 493947 itsplit 1 acceleration/energy drift too large 4.79088892698944 14.7868572050007 split increased to 2 itime 494400 itsplit 1 acceleration/energy drift too large 3.62481815209525 10.6418292867908 split increased to 2 itime 495518 itsplit 1 acceleration/energy drift too large 10.5780597457274 54.8082107813631 split increased to 2 itime 496098 itsplit 1 acceleration/energy drift too large 2.43518761761194 12.3266628353730 split increased to 2 itime 496806 itsplit 1 Velocities reset to random values, time 99999.80 REMD synchro at 500000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 162.593750000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.40000 5 ACC 2 260.00000 0.40000 5 ACC 3 270.00000 0.20000 5 ACC 4 280.00000 0.60000 5 ACC 5 290.00000 0.40000 5 ACC 6 300.00000 0.80000 5 ACC 7 310.00000 0.80000 5 ACC 8 320.00000 0.40000 5 ACC 9 330.00000 0.40000 5 ACC 10 340.00000 0.60000 5 ACC 11 350.00000 0.80000 5 ACC 12 360.00000 1.00000 5 ACC 13 370.00000 1.00000 5 ACC 14 380.00000 0.80000 5 ACC 15 390.00000 1.00000 5 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 7.15090197406555 14.0645720430171 split increased to 2 itime 501736 itsplit 1 acceleration/energy drift too large 3.58024087776764 10.0464644268008 split increased to 2 itime 502924 itsplit 1 acceleration/energy drift too large 7.65617221324492 22.8151985448608 split increased to 2 itime 505020 itsplit 1 acceleration/energy drift too large 4.36782292575687 10.8270829292355 split increased to 2 itime 506199 itsplit 1 acceleration/energy drift too large 3.27854208757455 11.8549107657839 split increased to 2 itime 506365 itsplit 1 acceleration/energy drift too large 7.47767649023221 19.5100383710146 split increased to 2 itime 506539 itsplit 1 acceleration/energy drift too large 2.64689822516528 10.0704019912687 split increased to 2 itime 506750 itsplit 1 acceleration/energy drift too large 4.49944382750580 14.4739559078128 split increased to 2 itime 508498 itsplit 1 acceleration/energy drift too large 6.15888973930567 19.3377744191351 split increased to 2 itime 509360 itsplit 1 acceleration/energy drift too large 2.77784289725985 14.1436420983081 split increased to 2 itime 509561 itsplit 1 acceleration/energy drift too large 3.99007158454701 11.9182554245637 split increased to 2 itime 509577 itsplit 1 acceleration/energy drift too large 5.74501099449596 11.6901196601102 split increased to 2 itime 509735 itsplit 1 acceleration/energy drift too large 5.88040936301462 11.6573588186665 split increased to 2 itime 509802 itsplit 1 acceleration/energy drift too large 6.26011408290629 13.7386167556546 split increased to 2 itime 509874 itsplit 1 Velocities reset to random values, time 101999.80 acceleration/energy drift too large 4.21125761457524 12.1983952189330 split increased to 2 itime 518342 itsplit 1 Velocities reset to random values, time 103999.80 acceleration/energy drift too large 3.61072431946663 13.9585517990033 split increased to 2 itime 520671 itsplit 1 acceleration/energy drift too large 3.65496522276421 18.9283304896629 split increased to 2 itime 521009 itsplit 1 acceleration/energy drift too large 1.41738129376700 10.3398661922129 split increased to 2 itime 523905 itsplit 1 acceleration/energy drift too large 6.48253235903706 16.3191661155539 split increased to 2 itime 525276 itsplit 1 acceleration/energy drift too large 3.43333478825362 10.8020506014827 split increased to 2 itime 526002 itsplit 1 acceleration/energy drift too large 4.41089903756250 11.4984319793774 split increased to 2 itime 527200 itsplit 1 acceleration/energy drift too large 5.33393294222631 31.6717702287395 split increased to 2 itime 527297 itsplit 1 acceleration/energy drift too large 4.26370786243276 21.2369359082720 split increased to 2 itime 528303 itsplit 1 Velocities reset to random values, time 105999.80 acceleration/energy drift too large 6.31675814665906 20.7008860997452 split increased to 2 itime 531317 itsplit 1 acceleration/energy drift too large 4.10085352194936 13.9638540550746 split increased to 2 itime 532031 itsplit 1 acceleration/energy drift too large 8.12110006401335 14.9060491176364 split increased to 2 itime 532506 itsplit 1 acceleration/energy drift too large 5.26138837806396 12.9617736032603 split increased to 2 itime 532938 itsplit 1 acceleration/energy drift too large 6.34915258620975 27.0294550968473 split increased to 2 itime 533537 itsplit 1 acceleration/energy drift too large 5.39843812694689 32.0670035331437 split increased to 2 itime 533851 itsplit 1 acceleration/energy drift too large 8.43388808958597 31.0332982252897 split increased to 2 itime 535975 itsplit 1 acceleration/energy drift too large 3.98664727400218 12.8690286732409 split increased to 2 itime 536047 itsplit 1 acceleration/energy drift too large 5.65886765195689 15.0566216784200 split increased to 2 itime 536450 itsplit 1 acceleration/energy drift too large 3.43991802845328 16.2062307664002 split increased to 2 itime 536552 itsplit 1 acceleration/energy drift too large 5.01547110121234 15.1667229493659 split increased to 2 itime 539720 itsplit 1 Velocities reset to random values, time 107999.80 acceleration/energy drift too large 7.87448028222108 27.3989366754223 split increased to 2 itime 540471 itsplit 1 acceleration/energy drift too large 5.77902010974629 11.9748763076863 split increased to 2 itime 541051 itsplit 1 acceleration/energy drift too large 5.33699347798072 13.9892075498337 split increased to 2 itime 541208 itsplit 1 acceleration/energy drift too large 9.38682500375998 31.9222899071623 split increased to 2 itime 544767 itsplit 1 acceleration/energy drift too large 3.63209847135860 11.1359345510231 split increased to 2 itime 546355 itsplit 1 acceleration/energy drift too large 7.35214171932488 23.1829772959672 split increased to 2 itime 546405 itsplit 1 acceleration/energy drift too large 2.62828269325847 13.1883616551442 split increased to 4 itime 546405 itsplit 1 acceleration/energy drift too large 7.93893383040352 26.4213327538757 split increased to 2 itime 548348 itsplit 1 acceleration/energy drift too large 5.92571275280044 10.8901953566925 split increased to 2 itime 548349 itsplit 1 acceleration/energy drift too large 7.83055542072847 17.6110503066646 split increased to 2 itime 548782 itsplit 1 acceleration/energy drift too large 4.79160474831111 10.1288108532966 split increased to 2 itime 549821 itsplit 1 Velocities reset to random values, time 109999.80 acceleration/energy drift too large 12.3862301115242 70.0068520721199 split increased to 2 itime 552933 itsplit 1 acceleration/energy drift too large 7.07204517663503 33.2502250959477 split increased to 2 itime 553121 itsplit 1 acceleration/energy drift too large 2.67288482498129 18.1086121852243 split increased to 2 itime 555413 itsplit 1 acceleration/energy drift too large 7.73211446626071 28.0986147299517 split increased to 2 itime 556193 itsplit 1 acceleration/energy drift too large 6.27120131512814 16.6056621058615 split increased to 2 itime 556431 itsplit 1 acceleration/energy drift too large 6.53545401145014 17.3181702214668 split increased to 2 itime 557186 itsplit 1 acceleration/energy drift too large 2.47596547907026 10.4208805035151 split increased to 2 itime 557252 itsplit 1 acceleration/energy drift too large 5.02568288497151 16.0846477484121 split increased to 2 itime 557615 itsplit 1 acceleration/energy drift too large 5.07857505966143 13.2435574291324 split increased to 2 itime 558569 itsplit 1 acceleration/energy drift too large 3.86205116364816 12.9721389775296 split increased to 2 itime 559280 itsplit 1 Velocities reset to random values, time 111999.80 acceleration/energy drift too large 2.99030253767552 13.9266456705530 split increased to 2 itime 562241 itsplit 1 acceleration/energy drift too large 3.38108237836890 10.7653768653146 split increased to 2 itime 562501 itsplit 1 acceleration/energy drift too large 5.54353967446682 22.1760458471457 split increased to 2 itime 562868 itsplit 1 acceleration/energy drift too large 5.21104323841252 17.3041008048135 split increased to 2 itime 563785 itsplit 1 acceleration/energy drift too large 2.84510021935849 23.6072311408185 split increased to 2 itime 564119 itsplit 1 acceleration/energy drift too large 4.58382816243769 15.8429116750557 split increased to 2 itime 565004 itsplit 1 acceleration/energy drift too large 5.81288732478330 15.2971118703362 split increased to 2 itime 565368 itsplit 1 acceleration/energy drift too large 5.62161271126533 14.5412071734199 split increased to 2 itime 565424 itsplit 1 acceleration/energy drift too large 7.19595325174469 21.4820865381036 split increased to 2 itime 565650 itsplit 1 acceleration/energy drift too large 6.63418224917685 26.1868011849154 split increased to 2 itime 565762 itsplit 1 acceleration/energy drift too large 3.70944257010536 11.1219440765609 split increased to 2 itime 566604 itsplit 1 acceleration/energy drift too large 4.30092461424052 16.9825164511491 split increased to 2 itime 566939 itsplit 1 acceleration/energy drift too large 6.02749697911174 11.0830550784154 split increased to 2 itime 567105 itsplit 1 acceleration/energy drift too large 3.51986092433453 10.6109347338683 split increased to 2 itime 568492 itsplit 1 acceleration/energy drift too large 4.82972775258408 15.2723308027605 split increased to 2 itime 569074 itsplit 1 acceleration/energy drift too large 4.65679985304098 11.4933886483429 split increased to 2 itime 569284 itsplit 1 Velocities reset to random values, time 113999.80 acceleration/energy drift too large 7.54941569471367 31.7275370125797 split increased to 2 itime 571717 itsplit 1 acceleration/energy drift too large 6.96021050632536 28.2899032577741 split increased to 2 itime 575246 itsplit 1 acceleration/energy drift too large 1.33892218407015 10.4798611409334 split increased to 2 itime 577089 itsplit 1 acceleration/energy drift too large 4.10393752413878 12.3270904550999 split increased to 2 itime 577239 itsplit 1 Velocities reset to random values, time 115999.80 acceleration/energy drift too large 6.13119094094969 11.8910217358431 split increased to 2 itime 580132 itsplit 1 acceleration/energy drift too large 6.83157967442031 15.3896659364549 split increased to 2 itime 580432 itsplit 1 acceleration/energy drift too large 3.41820888656590 26.1116834284304 split increased to 2 itime 580849 itsplit 1 acceleration/energy drift too large 5.14458270353948 34.3642167393162 split increased to 2 itime 581943 itsplit 1 acceleration/energy drift too large 4.90600604587959 32.4464514126978 split increased to 2 itime 583317 itsplit 1 acceleration/energy drift too large 6.65296034490271 15.0961602600649 split increased to 2 itime 583699 itsplit 1 acceleration/energy drift too large 6.57457922976373 13.4640735150194 split increased to 2 itime 584021 itsplit 1 acceleration/energy drift too large 3.56987537864550 10.1330415993246 split increased to 2 itime 584406 itsplit 1 acceleration/energy drift too large 4.88552779689805 19.8088871890450 split increased to 2 itime 584812 itsplit 1 acceleration/energy drift too large 5.83075372970270 16.9227659906254 split increased to 2 itime 587573 itsplit 1 acceleration/energy drift too large 13.1778968169276 73.5571946789578 split increased to 2 itime 589169 itsplit 1 acceleration/energy drift too large 6.50616864134724 21.0998129265571 split increased to 2 itime 589630 itsplit 1 acceleration/energy drift too large 5.39713503574611 14.8319054963819 split increased to 2 itime 589900 itsplit 1 Velocities reset to random values, time 117999.80 acceleration/energy drift too large 9.01168976147967 27.1161604695109 split increased to 2 itime 591096 itsplit 1 acceleration/energy drift too large 4.83160333108601 13.9773223246657 split increased to 2 itime 592353 itsplit 1 acceleration/energy drift too large 4.76209370814736 11.5022939522272 split increased to 2 itime 593561 itsplit 1 acceleration/energy drift too large 6.11807636921755 13.7212306054072 split increased to 2 itime 596686 itsplit 1 acceleration/energy drift too large 6.78895961337294 11.4897414315954 split increased to 2 itime 598478 itsplit 1 acceleration/energy drift too large 4.12692973924663 15.2879214505011 split increased to 2 itime 598751 itsplit 1 acceleration/energy drift too large 5.99453570163047 15.5054024061990 split increased to 2 itime 599208 itsplit 1 acceleration/energy drift too large 4.23273541452622 11.0888322396737 split increased to 2 itime 599497 itsplit 1 Velocities reset to random values, time 119999.80 REMD synchro at 600000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 195.035156250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.33333 6 ACC 2 260.00000 0.33333 6 ACC 3 270.00000 0.16667 6 ACC 4 280.00000 0.50000 6 ACC 5 290.00000 0.33333 6 ACC 6 300.00000 0.66667 6 ACC 7 310.00000 0.83333 6 ACC 8 320.00000 0.50000 6 ACC 9 330.00000 0.50000 6 ACC 10 340.00000 0.50000 6 ACC 11 350.00000 0.66667 6 ACC 12 360.00000 1.00000 6 ACC 13 370.00000 1.00000 6 ACC 14 380.00000 0.83333 6 ACC 15 390.00000 1.00000 6 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 1.61383574334184 10.8703549407332 split increased to 2 itime 601915 itsplit 1 acceleration/energy drift too large 4.13090095140610 11.1305416623764 split increased to 2 itime 602078 itsplit 1 acceleration/energy drift too large 6.73220659860410 21.3521154167369 split increased to 2 itime 602202 itsplit 1 acceleration/energy drift too large 5.38228354580940 19.3628689561513 split increased to 2 itime 603678 itsplit 1 acceleration/energy drift too large 12.0334931851951 61.0736639252352 split increased to 2 itime 603869 itsplit 1 acceleration/energy drift too large 4.76702234139221 26.4461505089406 split increased to 2 itime 608849 itsplit 1 Velocities reset to random values, time 121999.80 acceleration/energy drift too large 4.44511623156298 13.9800721172987 split increased to 2 itime 611747 itsplit 1 acceleration/energy drift too large 4.43930572794680 10.9546113602159 split increased to 2 itime 612900 itsplit 1 acceleration/energy drift too large 3.51213287547324 12.0562978140125 split increased to 2 itime 613121 itsplit 1 acceleration/energy drift too large 6.74574712483426 16.9322722223233 split increased to 2 itime 614592 itsplit 1 acceleration/energy drift too large 5.72135799384483 11.5086267252639 split increased to 2 itime 615757 itsplit 1 acceleration/energy drift too large 4.35859024009647 16.1479363475983 split increased to 2 itime 616392 itsplit 1 acceleration/energy drift too large 6.51414848632314 15.3633918217191 split increased to 2 itime 616472 itsplit 1 acceleration/energy drift too large 7.11915115050323 22.1696102637861 split increased to 2 itime 616980 itsplit 1 acceleration/energy drift too large 3.31043475223815 14.0103772875270 split increased to 2 itime 616981 itsplit 1 acceleration/energy drift too large 4.60502470883819 17.7599431582187 split increased to 2 itime 618292 itsplit 1 acceleration/energy drift too large 6.41163644570835 27.0074964569075 split increased to 2 itime 618484 itsplit 1 acceleration/energy drift too large 4.25516281210151 14.1364883572687 split increased to 2 itime 619672 itsplit 1 Velocities reset to random values, time 123999.80 acceleration/energy drift too large 3.41552147289797 12.8946933921410 split increased to 2 itime 621264 itsplit 1 acceleration/energy drift too large 7.22597558509700 21.6260265947815 split increased to 2 itime 621939 itsplit 1 acceleration/energy drift too large 3.32210603761968 11.2519363752802 split increased to 2 itime 623160 itsplit 1 acceleration/energy drift too large 4.01434930775965 18.9902504838354 split increased to 2 itime 624165 itsplit 1 acceleration/energy drift too large 3.37203456399538 18.3126888666996 split increased to 2 itime 624914 itsplit 1 acceleration/energy drift too large 8.95316826923174 37.8843278140647 split increased to 2 itime 627818 itsplit 1 Velocities reset to random values, time 125999.80 acceleration/energy drift too large 10.3379023004573 45.9783221038344 split increased to 2 itime 631622 itsplit 1 acceleration/energy drift too large 2.70572625910498 11.9806694593834 split increased to 4 itime 631622 itsplit 2 acceleration/energy drift too large 7.38833473732745 23.1465144946963 split increased to 2 itime 632492 itsplit 1 acceleration/energy drift too large 2.90133796402800 10.2906197866190 split increased to 2 itime 632661 itsplit 1 acceleration/energy drift too large 6.07300016531791 11.8798780638794 split increased to 2 itime 634219 itsplit 1 acceleration/energy drift too large 1.75790944113087 10.2202055527658 split increased to 2 itime 637515 itsplit 1 acceleration/energy drift too large 5.91197094579359 27.0840891531874 split increased to 2 itime 638799 itsplit 1 acceleration/energy drift too large 5.37636385990829 13.8509445515420 split increased to 2 itime 639464 itsplit 1 Velocities reset to random values, time 127999.80 acceleration/energy drift too large 6.29067827563317 24.7435043157680 split increased to 2 itime 640033 itsplit 1 acceleration/energy drift too large 4.45349336807577 11.8027979354510 split increased to 2 itime 640551 itsplit 1 acceleration/energy drift too large 5.99693024591215 17.6223487934020 split increased to 2 itime 641881 itsplit 1 acceleration/energy drift too large 5.75123438901773 15.5573152573780 split increased to 2 itime 642826 itsplit 1 acceleration/energy drift too large 2.69926910764448 10.3392180444648 split increased to 2 itime 642922 itsplit 1 acceleration/energy drift too large 4.49392739045279 29.4366097203193 split increased to 2 itime 642995 itsplit 1 acceleration/energy drift too large 3.16721991791287 11.1410140085252 split increased to 2 itime 643016 itsplit 1 acceleration/energy drift too large 2.47282930351708 10.6233173102080 split increased to 2 itime 643028 itsplit 1 acceleration/energy drift too large 2.62115225978156 10.9304599449762 split increased to 2 itime 643060 itsplit 1 acceleration/energy drift too large 6.10173235570320 12.7519050632937 split increased to 2 itime 645166 itsplit 1 acceleration/energy drift too large 1.70767457692884 10.2461804222472 split increased to 2 itime 645553 itsplit 1 acceleration/energy drift too large 2.62147763356911 10.6693131113800 split increased to 2 itime 645584 itsplit 1 acceleration/energy drift too large 3.28611972242092 10.8060499568916 split increased to 2 itime 645594 itsplit 1 acceleration/energy drift too large 3.04980893856563 15.0518134298067 split increased to 2 itime 645595 itsplit 1 acceleration/energy drift too large 4.08482546857459 16.6776685314898 split increased to 2 itime 647400 itsplit 1 acceleration/energy drift too large 6.74064000101903 18.7386337247554 split increased to 2 itime 647449 itsplit 1 acceleration/energy drift too large 7.24494145620149 24.0197299659072 split increased to 2 itime 648336 itsplit 1 acceleration/energy drift too large 6.37578608765211 14.1170294530328 split increased to 2 itime 649172 itsplit 1 Velocities reset to random values, time 129999.80 acceleration/energy drift too large 7.05603828445552 13.0816390658427 split increased to 2 itime 653429 itsplit 1 acceleration/energy drift too large 6.75793990386597 14.1884845126677 split increased to 2 itime 653479 itsplit 1 acceleration/energy drift too large 8.27310550670955 17.6617784907215 split increased to 2 itime 654646 itsplit 1 acceleration/energy drift too large 5.05637649327615 12.0506782209388 split increased to 2 itime 655164 itsplit 1 acceleration/energy drift too large 7.76722876060624 21.3713041337327 split increased to 2 itime 655982 itsplit 1 acceleration/energy drift too large 2.11558271992769 10.9135824522643 split increased to 2 itime 656624 itsplit 1 acceleration/energy drift too large 5.63841662647707 12.6340853812411 split increased to 2 itime 657227 itsplit 1 Velocities reset to random values, time 131999.80 acceleration/energy drift too large 7.10981221770267 10.6719660492955 split increased to 2 itime 660687 itsplit 1 acceleration/energy drift too large 5.25255662550628 10.4791949685477 split increased to 2 itime 661942 itsplit 1 acceleration/energy drift too large 4.90670554098452 14.8997497934871 split increased to 2 itime 662623 itsplit 1 acceleration/energy drift too large 6.65732779979351 16.6644131896240 split increased to 2 itime 663198 itsplit 1 acceleration/energy drift too large 5.22191922386254 11.2544790171099 split increased to 2 itime 663577 itsplit 1 acceleration/energy drift too large 2.51332347644796 10.4001107014571 split increased to 2 itime 665119 itsplit 1 acceleration/energy drift too large 2.43833879666690 13.8247967054443 split increased to 2 itime 669735 itsplit 1 Velocities reset to random values, time 133999.80 acceleration/energy drift too large 5.96793203464628 14.4827336571532 split increased to 2 itime 671289 itsplit 1 acceleration/energy drift too large 5.71587947456280 14.7745597113328 split increased to 2 itime 672408 itsplit 1 acceleration/energy drift too large 5.48497438921223 12.1568427051958 split increased to 2 itime 676680 itsplit 1 acceleration/energy drift too large 2.15692391202057 10.7919052767619 split increased to 2 itime 677075 itsplit 1 acceleration/energy drift too large 5.32841318713589 18.0599331053517 split increased to 2 itime 678075 itsplit 1 acceleration/energy drift too large 10.4983782829775 57.2214990313819 split increased to 2 itime 678749 itsplit 1 acceleration/energy drift too large 6.75292451703138 13.8930163231851 split increased to 2 itime 678894 itsplit 1 acceleration/energy drift too large 2.59487793515253 12.3356631865565 split increased to 2 itime 678983 itsplit 1 acceleration/energy drift too large 2.66464124140996 17.1202670755749 split increased to 2 itime 679490 itsplit 1 Velocities reset to random values, time 135999.80 acceleration/energy drift too large 8.98112518027019 27.4521750157633 split increased to 2 itime 683676 itsplit 1 acceleration/energy drift too large 5.32368642990992 16.4878339869579 split increased to 2 itime 684357 itsplit 1 acceleration/energy drift too large 13.5157746278577 74.0054818361155 split increased to 2 itime 684621 itsplit 1 acceleration/energy drift too large 3.11641451014671 15.3328965898951 split increased to 4 itime 684621 itsplit 2 acceleration/energy drift too large 3.83946781163305 10.1157683026041 split increased to 2 itime 684843 itsplit 1 acceleration/energy drift too large 7.37229988676769 20.9688926608233 split increased to 2 itime 685060 itsplit 1 acceleration/energy drift too large 6.05549116788822 12.4171605308774 split increased to 2 itime 686331 itsplit 1 acceleration/energy drift too large 4.50860242713658 10.7451491400415 split increased to 2 itime 686855 itsplit 1 acceleration/energy drift too large 7.67206357961921 21.9534349853498 split increased to 2 itime 687130 itsplit 1 acceleration/energy drift too large 4.67960302617472 10.3945718470318 split increased to 2 itime 687406 itsplit 1 acceleration/energy drift too large 5.37410928380272 16.5280981260831 split increased to 2 itime 687978 itsplit 1 acceleration/energy drift too large 6.58378268465171 32.4602177741036 split increased to 2 itime 688139 itsplit 1 acceleration/energy drift too large 10.5213741684151 51.3532308630975 split increased to 2 itime 688945 itsplit 1 Velocities reset to random values, time 137999.80 acceleration/energy drift too large 7.15818315439346 14.7711098991745 split increased to 2 itime 690123 itsplit 1 acceleration/energy drift too large 5.13345826735310 12.9154423939417 split increased to 2 itime 690452 itsplit 1 acceleration/energy drift too large 3.69828575920798 13.7984282146694 split increased to 2 itime 690759 itsplit 1 acceleration/energy drift too large 12.9113759021292 57.1071362044076 split increased to 2 itime 690869 itsplit 1 acceleration/energy drift too large 4.03032808784480 10.1613099293257 split increased to 2 itime 692840 itsplit 1 acceleration/energy drift too large 2.66692454099747 18.1850064454467 split increased to 2 itime 694427 itsplit 1 acceleration/energy drift too large 5.85125477896762 16.9846206804245 split increased to 2 itime 696768 itsplit 1 acceleration/energy drift too large 8.86495403644284 30.0966871554674 split increased to 2 itime 697025 itsplit 1 acceleration/energy drift too large 5.57468537830864 20.3692042181053 split increased to 2 itime 697139 itsplit 1 acceleration/energy drift too large 4.46260172527485 12.2672786320640 split increased to 2 itime 697501 itsplit 1 Velocities reset to random values, time 139999.80 REMD synchro at 700000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 227.496093750000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.28571 7 ACC 2 260.00000 0.28571 7 ACC 3 270.00000 0.14286 7 ACC 4 280.00000 0.57143 7 ACC 5 290.00000 0.28571 7 ACC 6 300.00000 0.71429 7 ACC 7 310.00000 0.85714 7 ACC 8 320.00000 0.42857 7 ACC 9 330.00000 0.57143 7 ACC 10 340.00000 0.57143 7 ACC 11 350.00000 0.71429 7 ACC 12 360.00000 1.00000 7 ACC 13 370.00000 1.00000 7 ACC 14 380.00000 0.71429 7 ACC 15 390.00000 1.00000 7 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 9.48111853840265 37.3554901747500 split increased to 2 itime 700269 itsplit 1 acceleration/energy drift too large 5.92652634184808 15.1625569006554 split increased to 2 itime 700670 itsplit 1 acceleration/energy drift too large 5.79815268365684 15.3208988252801 split increased to 2 itime 701066 itsplit 1 acceleration/energy drift too large 6.06539827063121 10.0975632460788 split increased to 2 itime 701439 itsplit 1 acceleration/energy drift too large 4.41167682862143 11.2960213307414 split increased to 2 itime 708298 itsplit 1 acceleration/energy drift too large 5.83749424212255 14.4170464613483 split increased to 2 itime 708807 itsplit 1 Velocities reset to random values, time 141999.80 acceleration/energy drift too large 3.11628270111409 10.9421282167708 split increased to 2 itime 710015 itsplit 1 acceleration/energy drift too large 2.48428420081342 10.7218168860647 split increased to 2 itime 710021 itsplit 1 acceleration/energy drift too large 3.38403592328471 10.5988596696206 split increased to 2 itime 710023 itsplit 1 acceleration/energy drift too large 3.64632714394122 24.9674676452095 split increased to 2 itime 710024 itsplit 1 acceleration/energy drift too large 2.53849806155195 11.7576421358898 split increased to 2 itime 710026 itsplit 1 acceleration/energy drift too large 3.58350553417218 11.4437948159201 split increased to 2 itime 711659 itsplit 1 acceleration/energy drift too large 2.32418304338524 12.0403672971422 split increased to 2 itime 711660 itsplit 1 acceleration/energy drift too large 2.42805959448394 14.8632007111289 split increased to 2 itime 712797 itsplit 1 acceleration/energy drift too large 5.68015846820261 11.2926593529828 split increased to 2 itime 713572 itsplit 1 acceleration/energy drift too large 9.21396852521451 37.1458138780936 split increased to 2 itime 713787 itsplit 1 acceleration/energy drift too large 0.106769918407327 22.8161695510620 split increased to 2 itime 713788 itsplit 1 acceleration/energy drift too large 8.90049746501867 40.0440672197960 split increased to 2 itime 713944 itsplit 1 acceleration/energy drift too large 4.41848576780768 11.8317790664630 split increased to 2 itime 713974 itsplit 1 acceleration/energy drift too large 7.80451541812845 30.8602288486198 split increased to 2 itime 714514 itsplit 1 acceleration/energy drift too large 7.24656117993099 21.2015267390908 split increased to 2 itime 715696 itsplit 1 acceleration/energy drift too large 4.29602244471840 12.4356127685082 split increased to 2 itime 716071 itsplit 1 acceleration/energy drift too large 4.74158122281652 15.3361576590736 split increased to 2 itime 717477 itsplit 1 acceleration/energy drift too large 7.24162757349097 24.4939566977319 split increased to 2 itime 717937 itsplit 1 acceleration/energy drift too large 3.80194827027654 11.2278036453757 split increased to 2 itime 719828 itsplit 1 Velocities reset to random values, time 143999.80 acceleration/energy drift too large 5.72782673065057 12.1612164922536 split increased to 2 itime 721340 itsplit 1 acceleration/energy drift too large 2.80136494818698 13.4546088191659 split increased to 2 itime 722273 itsplit 1 acceleration/energy drift too large 5.21377529799895 16.4543503622877 split increased to 2 itime 722921 itsplit 1 acceleration/energy drift too large 6.74337265247742 13.5768408818075 split increased to 2 itime 723012 itsplit 1 acceleration/energy drift too large 7.06799873558812 13.1597107220358 split increased to 2 itime 723684 itsplit 1 acceleration/energy drift too large 2.46886350127129 12.2605346794587 split increased to 2 itime 727665 itsplit 1 acceleration/energy drift too large 2.74879152809633 16.6596768449764 split increased to 2 itime 728113 itsplit 1 acceleration/energy drift too large 3.70222923334393 10.4206060728096 split increased to 2 itime 728578 itsplit 1 acceleration/energy drift too large 8.38697111084772 24.5520288677278 split increased to 2 itime 728653 itsplit 1 acceleration/energy drift too large 6.55300226654904 12.4839620131983 split increased to 2 itime 729798 itsplit 1 Velocities reset to random values, time 145999.80 acceleration/energy drift too large 4.52688412267505 12.1778120722852 split increased to 2 itime 730127 itsplit 1 acceleration/energy drift too large 7.27002570163120 22.9496763352238 split increased to 2 itime 730293 itsplit 1 acceleration/energy drift too large 5.80078824337604 24.1179240500528 split increased to 2 itime 731025 itsplit 1 acceleration/energy drift too large 3.01841900597338 17.0827045480764 split increased to 2 itime 733316 itsplit 1 acceleration/energy drift too large 3.83421158293151 10.6573951084954 split increased to 2 itime 733722 itsplit 1 acceleration/energy drift too large 3.84568400644585 25.6246692571675 split increased to 2 itime 738162 itsplit 1 acceleration/energy drift too large 9.65148432617272 22.9353514656327 split increased to 2 itime 738372 itsplit 1 acceleration/energy drift too large 2.30351365362488 11.5766459543138 split increased to 2 itime 738373 itsplit 1 acceleration/energy drift too large 2.41568109968673 11.0806841100755 split increased to 2 itime 739768 itsplit 1 acceleration/energy drift too large 6.17649060267068 12.4134296819427 split increased to 2 itime 739869 itsplit 1 Velocities reset to random values, time 147999.80 acceleration/energy drift too large 3.19419989383782 29.0491254496017 split increased to 2 itime 740275 itsplit 1 acceleration/energy drift too large 4.53932184219639 18.9125153316458 split increased to 2 itime 741257 itsplit 1 acceleration/energy drift too large 6.66409989160522 15.7527220510082 split increased to 2 itime 742923 itsplit 1 acceleration/energy drift too large 5.08549409274227 18.8842862760581 split increased to 2 itime 743152 itsplit 1 acceleration/energy drift too large 2.83180760254276 12.1885186578404 split increased to 2 itime 743430 itsplit 1 acceleration/energy drift too large 5.46420460685356 11.1275707592010 split increased to 2 itime 744439 itsplit 1 acceleration/energy drift too large 2.81758019912195 20.4492849189267 split increased to 2 itime 748415 itsplit 1 acceleration/energy drift too large 5.85048355646658 11.1839991700051 split increased to 2 itime 749296 itsplit 1 Velocities reset to random values, time 149999.80 acceleration/energy drift too large 4.88684548539567 11.4767290070410 split increased to 2 itime 751536 itsplit 1 acceleration/energy drift too large 2.59072324024931 16.4373749369956 split increased to 2 itime 752066 itsplit 1 acceleration/energy drift too large 7.35073203984059 33.7807795980702 split increased to 2 itime 754963 itsplit 1 acceleration/energy drift too large 3.79253420111213 10.1516805137794 split increased to 2 itime 754964 itsplit 1 acceleration/energy drift too large 6.33588535096383 18.1585955158809 split increased to 2 itime 755746 itsplit 1 acceleration/energy drift too large 4.25126564387823 16.4272801868394 split increased to 2 itime 756601 itsplit 1 acceleration/energy drift too large 3.99524059314491 12.2937256147512 split increased to 2 itime 757595 itsplit 1 acceleration/energy drift too large 2.31570157723142 10.3463154443897 split increased to 2 itime 757890 itsplit 1 acceleration/energy drift too large 7.07350324380949 22.9036457575273 split increased to 2 itime 758372 itsplit 1 acceleration/energy drift too large 6.92149712332671 18.7065658373756 split increased to 2 itime 759045 itsplit 1 acceleration/energy drift too large 3.75418468437547 11.2267907412702 split increased to 2 itime 759422 itsplit 1 Velocities reset to random values, time 151999.80 acceleration/energy drift too large 6.55590958378466 19.4943107855686 split increased to 2 itime 760130 itsplit 1 acceleration/energy drift too large 4.96341022660263 10.4796238965439 split increased to 2 itime 760609 itsplit 1 acceleration/energy drift too large 4.28685045772715 17.2542038365198 split increased to 2 itime 762225 itsplit 1 acceleration/energy drift too large 4.79139054576949 21.1929841889114 split increased to 2 itime 762332 itsplit 1 acceleration/energy drift too large 2.19567166863080 19.6078390539336 split increased to 2 itime 762442 itsplit 1 acceleration/energy drift too large 4.15562192183137 12.4052280101841 split increased to 2 itime 763270 itsplit 1 acceleration/energy drift too large 6.67800779274290 10.8542006922579 split increased to 2 itime 763739 itsplit 1 acceleration/energy drift too large 5.48945576396763 12.8426320077445 split increased to 2 itime 764978 itsplit 1 acceleration/energy drift too large 2.41550070219384 10.4457610483471 split increased to 2 itime 765126 itsplit 1 acceleration/energy drift too large 8.30488215313361 20.5712218028977 split increased to 2 itime 765938 itsplit 1 acceleration/energy drift too large 2.68655262335729 14.5031465966545 split increased to 2 itime 769068 itsplit 1 acceleration/energy drift too large 14.3202262639808 74.1945645100843 split increased to 2 itime 769149 itsplit 1 acceleration/energy drift too large 6.37265317434364 10.3835483532290 split increased to 2 itime 769812 itsplit 1 acceleration/energy drift too large 5.41705913040113 19.2727135608556 split increased to 2 itime 769936 itsplit 1 Velocities reset to random values, time 153999.80 acceleration/energy drift too large 2.65338508012329 18.2283304069230 split increased to 2 itime 770664 itsplit 1 acceleration/energy drift too large 7.78750398107057 23.4268212675427 split increased to 2 itime 771560 itsplit 1 acceleration/energy drift too large 4.02270381472729 11.5911587335225 split increased to 2 itime 771572 itsplit 1 acceleration/energy drift too large 7.24443763098898 17.3157345279854 split increased to 2 itime 772444 itsplit 1 acceleration/energy drift too large 3.62766204619302 23.3847550239658 split increased to 2 itime 773643 itsplit 1 acceleration/energy drift too large 7.73110985048388 22.3274899589543 split increased to 2 itime 774180 itsplit 1 acceleration/energy drift too large 1.81456262597225 10.2289470769982 split increased to 2 itime 774964 itsplit 1 acceleration/energy drift too large 4.77104751390150 24.4200863473633 split increased to 2 itime 777295 itsplit 1 acceleration/energy drift too large 8.23848280431424 16.7089880075257 split increased to 2 itime 778458 itsplit 1 acceleration/energy drift too large 1.96611316381944 13.3068889340193 split increased to 2 itime 779390 itsplit 1 acceleration/energy drift too large 2.68269098733308 15.4345310766816 split increased to 2 itime 779472 itsplit 1 Velocities reset to random values, time 155999.80 acceleration/energy drift too large 6.08631073696335 14.1857149912418 split increased to 2 itime 781128 itsplit 1 acceleration/energy drift too large 7.64876551395536 28.2934275516627 split increased to 2 itime 781643 itsplit 1 acceleration/energy drift too large 1.65150666469985 11.3058518352293 split increased to 2 itime 781644 itsplit 1 acceleration/energy drift too large 3.19338093587230 15.8156283500549 split increased to 2 itime 781853 itsplit 1 acceleration/energy drift too large 7.51814928754246 15.3942026491305 split increased to 2 itime 782057 itsplit 1 acceleration/energy drift too large 11.1570385150250 52.8792077583558 split increased to 2 itime 784630 itsplit 1 acceleration/energy drift too large 2.47711238145094 11.1275614329443 split increased to 4 itime 784630 itsplit 2 acceleration/energy drift too large 6.67988208791786 17.2248826171143 split increased to 2 itime 784857 itsplit 1 acceleration/energy drift too large 6.57037342439842 14.0873436511116 split increased to 2 itime 784873 itsplit 1 acceleration/energy drift too large 7.13770580416722 13.6481273516105 split increased to 2 itime 785792 itsplit 1 acceleration/energy drift too large 4.41598008239338 14.7027053964525 split increased to 2 itime 786898 itsplit 1 acceleration/energy drift too large 3.01778004354443 13.5268941264796 split increased to 2 itime 787024 itsplit 1 acceleration/energy drift too large 3.82485347191422 15.2306172963860 split increased to 2 itime 787226 itsplit 1 acceleration/energy drift too large 2.39817914582185 10.1074315975894 split increased to 2 itime 787317 itsplit 1 acceleration/energy drift too large 6.27314072074063 18.3138941886135 split increased to 2 itime 788621 itsplit 1 acceleration/energy drift too large 4.99020487564879 12.5705552876649 split increased to 2 itime 788908 itsplit 1 Velocities reset to random values, time 157999.80 acceleration/energy drift too large 11.1575314870851 50.4528009695359 split increased to 2 itime 792019 itsplit 1 acceleration/energy drift too large 9.19395571448687 43.3527902848097 split increased to 2 itime 793235 itsplit 1 acceleration/energy drift too large 9.62756534992418 47.5344506914747 split increased to 2 itime 793291 itsplit 1 acceleration/energy drift too large 3.76857428974905 13.8317456983157 split increased to 2 itime 793292 itsplit 1 acceleration/energy drift too large 2.99088901104746 14.5313187730571 split increased to 2 itime 793311 itsplit 1 acceleration/energy drift too large 5.62990680970384 11.0099656047654 split increased to 2 itime 794150 itsplit 1 acceleration/energy drift too large 7.25147605047218 25.1558180331533 split increased to 2 itime 795221 itsplit 1 acceleration/energy drift too large 12.8975509930814 68.4949057161906 split increased to 2 itime 795398 itsplit 1 acceleration/energy drift too large 7.37688326608030 12.4732805985511 split increased to 2 itime 796169 itsplit 1 acceleration/energy drift too large 3.04329912000243 16.4115087312489 split increased to 2 itime 798661 itsplit 1 acceleration/energy drift too large 7.21552859647106 19.8684592979951 split increased to 2 itime 799560 itsplit 1 acceleration/energy drift too large 7.13321694859787 13.1035511102310 split increased to 2 itime 799561 itsplit 1 acceleration/energy drift too large 2.53698696597176 13.2101962190522 split increased to 2 itime 799567 itsplit 1 Velocities reset to random values, time 159999.80 REMD synchro at 800000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 260.140625000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.25000 8 ACC 2 260.00000 0.25000 8 ACC 3 270.00000 0.12500 8 ACC 4 280.00000 0.50000 8 ACC 5 290.00000 0.37500 8 ACC 6 300.00000 0.75000 8 ACC 7 310.00000 0.75000 8 ACC 8 320.00000 0.50000 8 ACC 9 330.00000 0.62500 8 ACC 10 340.00000 0.50000 8 ACC 11 350.00000 0.62500 8 ACC 12 360.00000 1.00000 8 ACC 13 370.00000 1.00000 8 ACC 14 380.00000 0.75000 8 ACC 15 390.00000 1.00000 8 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 2.49560117263529 12.3356114331076 split increased to 2 itime 801393 itsplit 1 acceleration/energy drift too large 2.68666226977592 14.1073489053055 split increased to 2 itime 801780 itsplit 1 acceleration/energy drift too large 6.28195659361892 15.1347694948240 split increased to 2 itime 801913 itsplit 1 acceleration/energy drift too large 3.33990698870006 16.2959306575547 split increased to 2 itime 802690 itsplit 1 acceleration/energy drift too large 2.25603803205069 11.2759948540232 split increased to 2 itime 802784 itsplit 1 acceleration/energy drift too large 6.06649723495989 27.1236674896159 split increased to 2 itime 803868 itsplit 1 acceleration/energy drift too large 1.76184697869429 12.5354068521887 split increased to 2 itime 803869 itsplit 1 acceleration/energy drift too large 13.7393612938053 105.314521051185 split increased to 2 itime 803954 itsplit 1 acceleration/energy drift too large 6.39829920904918 29.7066707076645 split increased to 2 itime 805716 itsplit 1 acceleration/energy drift too large 11.2809067376822 85.4809057346991 split increased to 2 itime 805965 itsplit 1 acceleration/energy drift too large 5.16315098747571 14.6334255936545 split increased to 2 itime 807126 itsplit 1 acceleration/energy drift too large 3.04202243189798 12.4034331407945 split increased to 2 itime 807813 itsplit 1 acceleration/energy drift too large 4.61196912165306 10.9756846369713 split increased to 2 itime 807903 itsplit 1 acceleration/energy drift too large 3.36725671702218 23.7278988386518 split increased to 2 itime 808414 itsplit 1 acceleration/energy drift too large 6.36914601316082 14.6148477746338 split increased to 2 itime 808637 itsplit 1 acceleration/energy drift too large 7.51700144675740 24.3778459328923 split increased to 2 itime 808807 itsplit 1 acceleration/energy drift too large 8.15724043951756 18.2389594890401 split increased to 2 itime 808853 itsplit 1 Velocities reset to random values, time 161999.80 acceleration/energy drift too large 5.05353758900526 19.9487190282516 split increased to 2 itime 811132 itsplit 1 acceleration/energy drift too large 7.35131152245022 17.9190768090841 split increased to 2 itime 811189 itsplit 1 acceleration/energy drift too large 13.6542022900821 82.5490042083586 split increased to 2 itime 811502 itsplit 1 acceleration/energy drift too large 2.26127983181184 10.1351707382094 split increased to 4 itime 811502 itsplit 1 acceleration/energy drift too large 6.75823790596674 22.1115011809634 split increased to 2 itime 811527 itsplit 1 acceleration/energy drift too large 4.57592671062124 12.9823309068691 split increased to 2 itime 813233 itsplit 1 acceleration/energy drift too large 2.68704486328404 10.5845754320962 split increased to 2 itime 813271 itsplit 1 acceleration/energy drift too large 7.25552506712819 17.5386551937626 split increased to 2 itime 813935 itsplit 1 acceleration/energy drift too large 3.11262022119854 15.4771516739353 split increased to 2 itime 815078 itsplit 1 acceleration/energy drift too large 3.96177052316574 28.4677161427700 split increased to 2 itime 815140 itsplit 1 acceleration/energy drift too large 6.77365741524387 16.9618594515644 split increased to 2 itime 815423 itsplit 1 acceleration/energy drift too large 3.19900949442022 16.7634629858129 split increased to 2 itime 815531 itsplit 1 acceleration/energy drift too large 3.15534061463786 19.3080814281077 split increased to 2 itime 816113 itsplit 1 acceleration/energy drift too large 7.07815234606879 13.0414904280456 split increased to 2 itime 816231 itsplit 1 acceleration/energy drift too large 2.98572674928343 11.1635088775362 split increased to 2 itime 817443 itsplit 1 acceleration/energy drift too large 2.60950069719954 14.5344310367469 split increased to 2 itime 817948 itsplit 1 acceleration/energy drift too large 2.42349725705244 14.0851445323885 split increased to 2 itime 818227 itsplit 1 acceleration/energy drift too large 2.40447030645576 16.3534444057961 split increased to 2 itime 818291 itsplit 1 Velocities reset to random values, time 163999.80 acceleration/energy drift too large 5.57678277880079 11.5930884940148 split increased to 2 itime 820239 itsplit 1 acceleration/energy drift too large 5.61006805655581 20.8062583513205 split increased to 2 itime 820972 itsplit 1 acceleration/energy drift too large 5.42005527386467 20.2903746069282 split increased to 2 itime 821758 itsplit 1 acceleration/energy drift too large 3.45405024697185 10.6077908235409 split increased to 2 itime 829497 itsplit 1 Velocities reset to random values, time 165999.80 acceleration/energy drift too large 8.00482423739271 26.3192330041714 split increased to 2 itime 830292 itsplit 1 acceleration/energy drift too large 0.000000000000000E+000 13.5358175515058 split increased to 2 itime 830293 itsplit 1 acceleration/energy drift too large 12.0501062965000 81.4965932294386 split increased to 2 itime 830648 itsplit 1 acceleration/energy drift too large 2.31833787539216 10.5441231759565 split increased to 4 itime 830648 itsplit 1 acceleration/energy drift too large 3.31284394493809 11.0974395059474 split increased to 2 itime 831492 itsplit 1 acceleration/energy drift too large 3.63920673154793 10.0184548310538 split increased to 2 itime 832199 itsplit 1 acceleration/energy drift too large 2.57965518295656 14.3993670495984 split increased to 2 itime 833330 itsplit 1 acceleration/energy drift too large 2.07787389788803 13.3300445432331 split increased to 2 itime 835341 itsplit 1 acceleration/energy drift too large 9.74331826026958 30.6450269273983 split increased to 2 itime 837863 itsplit 1 acceleration/energy drift too large 4.99620808438900 12.7355827298097 split increased to 2 itime 838757 itsplit 1 acceleration/energy drift too large 4.51809368883965 12.3987328136999 split increased to 2 itime 839247 itsplit 1 acceleration/energy drift too large 5.52602123070095 14.0929294820262 split increased to 2 itime 839818 itsplit 1 Velocities reset to random values, time 167999.80 acceleration/energy drift too large 6.13721917571532 10.9127412760628 split increased to 2 itime 840724 itsplit 1 acceleration/energy drift too large 2.19293850530273 13.3015380609607 split increased to 2 itime 841636 itsplit 1 acceleration/energy drift too large 3.51122324319924 11.5525059454894 split increased to 2 itime 841751 itsplit 1 acceleration/energy drift too large 8.99381323759562 26.5463884010055 split increased to 2 itime 841853 itsplit 1 acceleration/energy drift too large 6.14269464578919 17.2473991214217 split increased to 2 itime 842424 itsplit 1 acceleration/energy drift too large 5.34783634740487 10.1598674632788 split increased to 2 itime 844168 itsplit 1 acceleration/energy drift too large 12.7826562028498 69.5226157271955 split increased to 2 itime 844537 itsplit 1 acceleration/energy drift too large 2.43764402148802 10.9300343302225 split increased to 4 itime 844537 itsplit 2 acceleration/energy drift too large 5.55946334607925 15.3345545672609 split increased to 2 itime 846078 itsplit 1 acceleration/energy drift too large 2.46314605679691 10.3122251663836 split increased to 2 itime 846131 itsplit 1 acceleration/energy drift too large 5.64913145729300 25.2146316283323 split increased to 2 itime 846287 itsplit 1 acceleration/energy drift too large 1.89346153186027 12.2863749401481 split increased to 2 itime 847228 itsplit 1 acceleration/energy drift too large 2.46105455798979 11.6410190704922 split increased to 2 itime 847229 itsplit 1 acceleration/energy drift too large 3.13434246794972 18.7878722362838 split increased to 2 itime 847920 itsplit 1 Velocities reset to random values, time 169999.80 acceleration/energy drift too large 1.80665683133751 10.5079509668449 split increased to 2 itime 850025 itsplit 1 acceleration/energy drift too large 3.02107980669774 10.1033804329793 split increased to 2 itime 850086 itsplit 1 acceleration/energy drift too large 8.75749543216179 28.7155022072959 split increased to 2 itime 850329 itsplit 1 acceleration/energy drift too large 2.85367858335283 14.4938205479602 split increased to 2 itime 851849 itsplit 1 acceleration/energy drift too large 3.56805453760284 22.2771976078644 split increased to 2 itime 851925 itsplit 1 acceleration/energy drift too large 7.28857114627885 15.4024829004875 split increased to 2 itime 852313 itsplit 1 acceleration/energy drift too large 2.70678695026793 11.4999378146110 split increased to 2 itime 853037 itsplit 1 acceleration/energy drift too large 5.53770782910775 16.7776317738034 split increased to 2 itime 853099 itsplit 1 acceleration/energy drift too large 5.87758068250916 28.2471211020177 split increased to 2 itime 853219 itsplit 1 acceleration/energy drift too large 2.93007082503758 10.7187393085427 split increased to 2 itime 853338 itsplit 1 acceleration/energy drift too large 3.01268820383414 11.0407864892503 split increased to 2 itime 853376 itsplit 1 acceleration/energy drift too large 2.80156496969548 10.4013249854363 split increased to 2 itime 853394 itsplit 1 acceleration/energy drift too large 1.65122494094768 10.2113834343005 split increased to 2 itime 853403 itsplit 1 acceleration/energy drift too large 7.44527484528177 13.7841385879957 split increased to 2 itime 853429 itsplit 1 acceleration/energy drift too large 5.65629070818708 17.0458799462099 split increased to 2 itime 853439 itsplit 1 acceleration/energy drift too large 3.03459155706405 10.2246636921157 split increased to 2 itime 853457 itsplit 1 acceleration/energy drift too large 3.43975999929615 10.0735328082754 split increased to 2 itime 853465 itsplit 1 acceleration/energy drift too large 5.95949565467637 10.6248777300233 split increased to 2 itime 853884 itsplit 1 acceleration/energy drift too large 3.26235958616251 16.2382768100874 split increased to 2 itime 855866 itsplit 1 acceleration/energy drift too large 3.25510265633719 10.1902083423158 split increased to 2 itime 859189 itsplit 1 acceleration/energy drift too large 5.65513832043211 17.2685971855113 split increased to 2 itime 859699 itsplit 1 Velocities reset to random values, time 171999.80 acceleration/energy drift too large 4.55273828947972 12.9405242204499 split increased to 2 itime 860026 itsplit 1 acceleration/energy drift too large 4.03859991980701 17.6384616027247 split increased to 2 itime 860805 itsplit 1 acceleration/energy drift too large 5.44533236395329 11.9900874412947 split increased to 2 itime 863611 itsplit 1 acceleration/energy drift too large 8.41220129370948 27.6507273707973 split increased to 2 itime 866267 itsplit 1 acceleration/energy drift too large 0.901120329823053 10.9070219855306 split increased to 2 itime 866934 itsplit 1 acceleration/energy drift too large 4.97754816713980 28.8852847503531 split increased to 2 itime 867373 itsplit 1 Velocities reset to random values, time 173999.80 acceleration/energy drift too large 2.18828827910352 18.1507258758246 split increased to 2 itime 870319 itsplit 1 acceleration/energy drift too large 6.46640532644212 17.8239652571664 split increased to 2 itime 870430 itsplit 1 acceleration/energy drift too large 5.06817053721608 19.8416639824450 split increased to 2 itime 870780 itsplit 1 acceleration/energy drift too large 8.92245620926862 44.0746396569052 split increased to 2 itime 871450 itsplit 1 acceleration/energy drift too large 5.95504823482435 15.9788176144003 split increased to 2 itime 871749 itsplit 1 acceleration/energy drift too large 4.77300230775419 36.2175623199170 split increased to 2 itime 872939 itsplit 1 acceleration/energy drift too large 2.63602987384130 10.7759426883458 split increased to 2 itime 873242 itsplit 1 acceleration/energy drift too large 5.65448353432216 24.8240118446221 split increased to 2 itime 873345 itsplit 1 acceleration/energy drift too large 5.76813687672142 13.0981273794735 split increased to 2 itime 875134 itsplit 1 acceleration/energy drift too large 6.98649268730153 27.0308322258294 split increased to 2 itime 875734 itsplit 1 acceleration/energy drift too large 2.65805090178710 10.4209346179988 split increased to 2 itime 875735 itsplit 1 acceleration/energy drift too large 7.17093022152299 53.0458430838626 split increased to 2 itime 875766 itsplit 1 acceleration/energy drift too large 3.57869325422669 11.2243184077936 split increased to 2 itime 875835 itsplit 1 acceleration/energy drift too large 4.25936442577975 16.4397413493135 split increased to 2 itime 875841 itsplit 1 acceleration/energy drift too large 5.14059276487108 20.3488899269363 split increased to 2 itime 876135 itsplit 1 acceleration/energy drift too large 5.49959218092088 10.7763260335624 split increased to 2 itime 877620 itsplit 1 acceleration/energy drift too large 4.11430508825666 17.2593216404412 split increased to 2 itime 877960 itsplit 1 acceleration/energy drift too large 1.96618270978794 10.7548500267240 split increased to 2 itime 878944 itsplit 1 Velocities reset to random values, time 175999.80 acceleration/energy drift too large 4.50085696255361 17.1931603173068 split increased to 2 itime 880039 itsplit 1 acceleration/energy drift too large 5.07920195263373 20.5566095602744 split increased to 2 itime 880612 itsplit 1 acceleration/energy drift too large 2.14885614361353 12.1712072961552 split increased to 2 itime 880613 itsplit 1 acceleration/energy drift too large 4.09490233827386 13.2227447597963 split increased to 2 itime 881297 itsplit 1 acceleration/energy drift too large 2.76121466136139 12.4162432832061 split increased to 2 itime 888117 itsplit 1 acceleration/energy drift too large 5.09152574597872 10.2458406228725 split increased to 2 itime 888138 itsplit 1 acceleration/energy drift too large 7.02118940801007 10.5035774001151 split increased to 2 itime 888140 itsplit 1 acceleration/energy drift too large 4.54600941673804 13.9277090465177 split increased to 2 itime 888141 itsplit 1 acceleration/energy drift too large 4.04621132710032 11.0054131226153 split increased to 2 itime 888148 itsplit 1 acceleration/energy drift too large 5.71542332415581 10.8827154294570 split increased to 2 itime 888152 itsplit 1 acceleration/energy drift too large 5.75314403383777 10.5890996973347 split increased to 2 itime 888156 itsplit 1 acceleration/energy drift too large 3.75198758194863 12.0991477593957 split increased to 2 itime 888164 itsplit 1 acceleration/energy drift too large 4.98201572366295 10.3043516043652 split increased to 2 itime 888168 itsplit 1 acceleration/energy drift too large 2.95268066476644 11.1474938133876 split increased to 2 itime 888180 itsplit 1 acceleration/energy drift too large 5.12665800830734 11.7955945361376 split increased to 2 itime 888181 itsplit 1 acceleration/energy drift too large 3.83618216349276 17.8826854046009 split increased to 2 itime 888920 itsplit 1 acceleration/energy drift too large 5.72625734108303 16.5623128668462 split increased to 2 itime 889044 itsplit 1 acceleration/energy drift too large 4.35445521093365 13.4739248517020 split increased to 2 itime 889335 itsplit 1 Velocities reset to random values, time 177999.80 acceleration/energy drift too large 7.97081285029943 20.2934538235427 split increased to 2 itime 890899 itsplit 1 acceleration/energy drift too large 14.1946885697873 79.8953940515239 split increased to 2 itime 890977 itsplit 1 acceleration/energy drift too large 6.59195788304317 15.1725048027940 split increased to 2 itime 893493 itsplit 1 acceleration/energy drift too large 3.61112281189922 23.1225582308175 split increased to 2 itime 894915 itsplit 1 acceleration/energy drift too large 5.15346064609156 11.9135346954492 split increased to 2 itime 895700 itsplit 1 acceleration/energy drift too large 11.0643854172652 46.9783643057636 split increased to 2 itime 896457 itsplit 1 acceleration/energy drift too large 7.90367358684655 20.7030618150979 split increased to 2 itime 896573 itsplit 1 acceleration/energy drift too large 4.47835540551316 16.2728575005891 split increased to 2 itime 896672 itsplit 1 acceleration/energy drift too large 2.68342279807970 10.1776027311715 split increased to 2 itime 896923 itsplit 1 acceleration/energy drift too large 5.86776394986179 18.0743341443649 split increased to 2 itime 898063 itsplit 1 Velocities reset to random values, time 179999.80 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 292.386718750000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.22222 9 ACC 2 260.00000 0.33333 9 ACC 3 270.00000 0.11111 9 ACC 4 280.00000 0.44444 9 ACC 5 290.00000 0.44444 9 ACC 6 300.00000 0.77778 9 ACC 7 310.00000 0.66667 9 ACC 8 320.00000 0.55556 9 ACC 9 330.00000 0.66667 9 ACC 10 340.00000 0.55556 9 ACC 11 350.00000 0.66667 9 ACC 12 360.00000 1.00000 9 ACC 13 370.00000 1.00000 9 ACC 14 380.00000 0.77778 9 ACC 15 390.00000 1.00000 9 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 5.46795202394077 12.4053107604193 split increased to 2 itime 900433 itsplit 1 acceleration/energy drift too large 5.50109499622398 11.4962217826986 split increased to 2 itime 900968 itsplit 1 acceleration/energy drift too large 10.0442041840859 44.4184851121257 split increased to 2 itime 904487 itsplit 1 acceleration/energy drift too large 7.67413303359464 18.9150313032399 split increased to 2 itime 904606 itsplit 1 acceleration/energy drift too large 6.51226175435724 11.9513327865067 split increased to 2 itime 904973 itsplit 1 acceleration/energy drift too large 6.66077199516070 25.5556665753005 split increased to 2 itime 907507 itsplit 1 acceleration/energy drift too large 5.67642823651232 12.4686849709379 split increased to 2 itime 909063 itsplit 1 acceleration/energy drift too large 5.18693284879895 14.5965583171698 split increased to 2 itime 909471 itsplit 1 acceleration/energy drift too large 5.47728232916030 10.8508838339532 split increased to 2 itime 909558 itsplit 1 acceleration/energy drift too large 9.85406291183883 42.8358522754478 split increased to 2 itime 909676 itsplit 1 Velocities reset to random values, time 181999.80 acceleration/energy drift too large 6.30436371066556 30.0892844964180 split increased to 2 itime 910447 itsplit 1 acceleration/energy drift too large 5.73693858360652 11.7229739097340 split increased to 2 itime 911884 itsplit 1 acceleration/energy drift too large 5.16232019272427 16.5271023396916 split increased to 2 itime 912425 itsplit 1 acceleration/energy drift too large 7.35318443512268 24.4559052197462 split increased to 2 itime 913148 itsplit 1 acceleration/energy drift too large 4.85116064547893 22.9025039623007 split increased to 2 itime 914518 itsplit 1 acceleration/energy drift too large 4.70781399946207 11.3487926243905 split increased to 2 itime 915527 itsplit 1 acceleration/energy drift too large 6.63713898189145 18.7681723616435 split increased to 2 itime 919191 itsplit 1 Velocities reset to random values, time 183999.80 acceleration/energy drift too large 3.10581594273183 10.8007075949841 split increased to 2 itime 920254 itsplit 1 acceleration/energy drift too large 12.8789227743900 72.0207941837624 split increased to 2 itime 920479 itsplit 1 acceleration/energy drift too large 5.56570722995958 12.0881812892180 split increased to 2 itime 920581 itsplit 1 acceleration/energy drift too large 4.67246787522468 11.7478761321492 split increased to 2 itime 921108 itsplit 1 acceleration/energy drift too large 5.51087434466140 35.7468755102351 split increased to 2 itime 921134 itsplit 1 acceleration/energy drift too large 4.24961766761127 11.6203021960735 split increased to 2 itime 921167 itsplit 1 acceleration/energy drift too large 4.65288297463304 14.8450931629441 split increased to 2 itime 922733 itsplit 1 acceleration/energy drift too large 5.51132950579083 10.7816062217321 split increased to 2 itime 924729 itsplit 1 acceleration/energy drift too large 4.45155983053948 29.7470128534273 split increased to 2 itime 925076 itsplit 1 acceleration/energy drift too large 9.75664801627854 41.3883303482626 split increased to 2 itime 925972 itsplit 1 acceleration/energy drift too large 4.33451815599813 12.5405886707434 split increased to 2 itime 926710 itsplit 1 acceleration/energy drift too large 5.32582042388224 13.5872876149547 split increased to 2 itime 927327 itsplit 1 acceleration/energy drift too large 6.39968685125883 14.5480442498535 split increased to 2 itime 927870 itsplit 1 acceleration/energy drift too large 1.74141356534464 10.8669114056156 split increased to 2 itime 927886 itsplit 1 acceleration/energy drift too large 4.94208842148299 18.0076923279581 split increased to 2 itime 929406 itsplit 1 acceleration/energy drift too large 6.05714344097599 14.6650248944933 split increased to 2 itime 929785 itsplit 1 Velocities reset to random values, time 185999.80 acceleration/energy drift too large 5.56584724752194 10.8215121700184 split increased to 2 itime 930415 itsplit 1 acceleration/energy drift too large 5.48624404901165 12.3240871251260 split increased to 2 itime 933700 itsplit 1 acceleration/energy drift too large 5.06849934390924 11.3344859192855 split increased to 2 itime 935484 itsplit 1 acceleration/energy drift too large 2.93636987546305 17.3638401539236 split increased to 2 itime 935833 itsplit 1 acceleration/energy drift too large 5.01506072770740 12.1987550948904 split increased to 2 itime 939464 itsplit 1 Velocities reset to random values, time 187999.80 acceleration/energy drift too large 7.74618902670613 28.9633187201744 split increased to 2 itime 941504 itsplit 1 acceleration/energy drift too large 5.59782282452616 22.1916551891740 split increased to 2 itime 945233 itsplit 1 acceleration/energy drift too large 4.50578472031163 11.9501961544706 split increased to 2 itime 946321 itsplit 1 acceleration/energy drift too large 10.7277829490960 36.9073502823179 split increased to 2 itime 946994 itsplit 1 acceleration/energy drift too large 6.92399126214235 19.6217862894734 split increased to 2 itime 947130 itsplit 1 acceleration/energy drift too large 4.44413427051592 11.1965624469534 split increased to 2 itime 947379 itsplit 1 Velocities reset to random values, time 189999.80 acceleration/energy drift too large 7.95170900010183 16.0403857853207 split increased to 2 itime 956953 itsplit 1 Velocities reset to random values, time 191999.80 acceleration/energy drift too large 3.88227067437058 12.3818961742087 split increased to 2 itime 962441 itsplit 1 acceleration/energy drift too large 1.91940650863044 10.9909115308605 split increased to 2 itime 962586 itsplit 1 acceleration/energy drift too large 5.07543071705197 17.9752152130500 split increased to 2 itime 963761 itsplit 1 acceleration/energy drift too large 7.32558398952722 24.1541787607772 split increased to 2 itime 965923 itsplit 1 acceleration/energy drift too large 6.29291139990231 14.9733999594814 split increased to 2 itime 967005 itsplit 1 acceleration/energy drift too large 5.42351278756249 11.8073304271930 split increased to 2 itime 968426 itsplit 1 Velocities reset to random values, time 193999.80 acceleration/energy drift too large 5.26392357973576 14.3438652882825 split increased to 2 itime 970276 itsplit 1 acceleration/energy drift too large 7.10056378156876 21.0815361545108 split increased to 2 itime 971091 itsplit 1 acceleration/energy drift too large 7.00204377159050 33.9545951206751 split increased to 2 itime 971273 itsplit 1 acceleration/energy drift too large 5.09513342266119 11.7213418980924 split increased to 2 itime 971299 itsplit 1 acceleration/energy drift too large 4.30359656078966 14.0888901984776 split increased to 2 itime 971356 itsplit 1 acceleration/energy drift too large 2.58733577733941 10.1340104061563 split increased to 2 itime 972543 itsplit 1 acceleration/energy drift too large 7.04853762090654 21.7997432260659 split increased to 2 itime 973980 itsplit 1 acceleration/energy drift too large 2.54390496908168 15.2648117306652 split increased to 2 itime 974948 itsplit 1 acceleration/energy drift too large 5.22808569483512 20.0312195239320 split increased to 2 itime 975412 itsplit 1 acceleration/energy drift too large 12.8049007615437 76.6612572857203 split increased to 2 itime 975689 itsplit 1 acceleration/energy drift too large 9.75237524437588 40.9913114743635 split increased to 2 itime 977521 itsplit 1 acceleration/energy drift too large 5.55151145797565 10.5312927001477 split increased to 2 itime 978203 itsplit 1 acceleration/energy drift too large 2.93913685715332 17.6046835348518 split increased to 2 itime 979937 itsplit 1 Velocities reset to random values, time 195999.80 acceleration/energy drift too large 7.54353338169035 22.8244577386226 split increased to 2 itime 981896 itsplit 1 acceleration/energy drift too large 4.13452104677707 10.1160485726259 split increased to 2 itime 986603 itsplit 1 acceleration/energy drift too large 6.03543947294234 23.2989464543245 split increased to 2 itime 986669 itsplit 1 acceleration/energy drift too large 7.92798677691667 30.0388009219789 split increased to 2 itime 988554 itsplit 1 acceleration/energy drift too large 5.31692501678335 13.8512760187820 split increased to 2 itime 989957 itsplit 1 Velocities reset to random values, time 197999.80 acceleration/energy drift too large 7.15836158292127 25.7357034270101 split increased to 2 itime 991444 itsplit 1 acceleration/energy drift too large 5.74650167122276 10.9649190029274 split increased to 2 itime 992540 itsplit 1 acceleration/energy drift too large 8.74458295681060 33.2793340322996 split increased to 2 itime 993962 itsplit 1 acceleration/energy drift too large 12.8512992637313 65.7288487992138 split increased to 2 itime 994516 itsplit 1 acceleration/energy drift too large 4.81937959442598 12.5280390905933 split increased to 2 itime 994887 itsplit 1 acceleration/energy drift too large 6.33559315789479 28.5393789350739 split increased to 2 itime 995588 itsplit 1 acceleration/energy drift too large 4.72205985443675 12.6198064878400 split increased to 2 itime 996874 itsplit 1 acceleration/energy drift too large 7.47385327641237 22.6954561670628 split increased to 2 itime 998506 itsplit 1 acceleration/energy drift too large 3.91779725444293 23.2915438916753 split increased to 2 itime 998545 itsplit 1 Velocities reset to random values, time 199999.80 REMD synchro at 1000000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 writing restart at the end of run =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & gradient evaluation: 3.08043E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.25070E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 325.085937500000 sec