X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD.out_GB000;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD.out_GB000;h=0000000000000000000000000000000000000000;hp=1d79f2c0887fec0e9a18934fc7ae7349279000b5;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.out_GB000 b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.out_GB000 deleted file mode 100644 index 1d79f2c..0000000 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.out_GB000 +++ /dev/null @@ -1,4551 +0,0 @@ --------------------------------------------------------------------------------- - FILE ASSIGNMENT --------------------------------------------------------------------------------- - Input file : 1L2Y_MREMD.inp - Output file : 1L2Y_MREMD.out_GB000 - - Sidechain potential file : - /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga - p8g-sc - SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm - Electrostatic potential file : - /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm - Cumulant coefficient file : - /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 - Torsional parameter file : - /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm - Double torsional parameter file : - /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm - SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat - Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm - Bending parameter file : - /users/pk376/unres-git/unres/PARAM/thetaml.5parm - Rotamer parameter file : - /users/pk376/unres-git/unres/PARAM/scgauss.parm - Threading database : - /users/pk376/unres-git/unres/PARAM/patterns.cart --------------------------------------------------------------------------------- -******************************************************************************** -United-residue force field calculation - parallel job. -******************************************************************************** - ### LAST MODIFIED 03/28/12 23:29 by czarek - ++++ Compile info ++++ - Version 2.5 build 302 - compiled Mon Jul 23 17:42:12 2012 - compiled by jal47@matrix.chem.cornell.edu - OS name: Linux - OS release: 2.6.34.9-69.fc13.x86_64 - OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 - flags: - INSTALL_DIR = /users/software/mpich-1.2.7p1_int... - FC= ifort - OPT = -g -ip -w -CB - FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include - FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... - FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include - FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... - LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... - ARCH = LINUX - PP = /lib/cpp -P - object = unres.o arcos.o cartprint.o chainbuild... - GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... - GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... - E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... - E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... - ++++ End of compile info ++++ - -Potential is GB , exponents are 6 12 - -Disulfide bridge parameters: -S-S bridge energy: -5.50 -d0cm: 3.78 akcm: 15.10 -akth: 11.00 akct: 12.00 -v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 - MPI: node= 0 iseed(4)= 0 0 -46 - -45086 - ran_num 6.422640197456531E-013 -RMSDBC = 3.0 -RMSDBC1 = 0.5 -RMSDBC1MAX = 1.5 -DRMS = 0.1 -RMSDBCM = 3.0 -Time limit (min): 960.0 - RESCALE_MODE 2 -Library routine used to diagonalize matrices. - -=========================== Parameters of the MD run =========================== - -The units are: -positions: angstrom, time: 48.9 fs -velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 -energy: kcal/mol, temperature: K - - Number of time steps: 1000000 - Initial time step of numerical integration: 0.20000 natural units - 9.78000 fs -A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. -Short-range force cutoff 2.00 lambda 0.30 -Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 -Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 - Maximum velocity threshold to reduce velocities: 20.00000 - Frequency of property output: 10000 - Frequency of coordinate output: 10000 -Berendsen bath calculation - Temperature: 300.00000 - Coupling constant (tau): 1.00000 -Momenta will be reset at zero every 1000 steps -Velocities will be reset at random every 10000 steps - -============================== End of MD run setup ============================= - - REMD setup - NREP= 16 - NSTEX= 100000 - SYNC= T - NSYN= 100000 - TRAJCACHE= 1 - tlist 250.000000000000 260.000000000000 270.000000000000 - 280.000000000000 290.000000000000 300.000000000000 - 310.000000000000 320.000000000000 330.000000000000 - 340.000000000000 350.000000000000 360.000000000000 - 370.000000000000 380.000000000000 390.000000000000 - 400.000000000000 - mlist 2 2 2 2 2 2 - 2 2 2 2 2 2 - 2 2 2 2 - Total number of replicas 32 - -============================== End of REMD run setup ============================= - - -Energy-term weights (unscaled): - -WSCC= 1.352790 (SC-SC) -WSCP= 1.593040 (SC-p) -WELEC= 0.715340 (p-p electr) -WVDWPP= 0.113710 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 1.138730 (bending) -WSCLOC= 0.162580 (SC local) -WTOR= 1.985990 (torsional) -WTORD= 1.570690 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.160360 (multi-body 3-rd order) -WCORR4= 0.428870 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlation) -WTURN3= 1.687220 (turns, 3rd order) -WTURN4= 0.662300 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) - -Hydrogen-bonding correlation between contact pairs of peptide groups - -Scaling factor of 1,4 SC-p interactions: 0.400 -General scaling factor of SC-p interactions: 1.000 - -Energy-term weights (scaled): - -WSCC= 1.352790 (SC-SC) -WSCP= 1.593040 (SC-p) -WELEC= 0.715340 (p-p electr) -WVDWPP= 0.113710 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 1.138730 (bending) -WSCLOC= 0.162580 (SC local) -WTOR= 1.985990 (torsional) -WTORD= 1.570690 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.160360 (multi-body 3-rd order) -WCORR4= 0.428870 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlatkion) -WTURN3= 1.687220 (turns, 3rd order) -WTURN4= 0.662300 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) - Reference temperature for weights calculation: 300.000000000000 - Parameters of the SS-bond potential: - D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH - 11.0000000000000 AKCT 12.0000000000000 - V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS - 13.7000000000000 - EBR -5.50000000000000 -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 32 time before 1.562500000000000E-002 - NREP= 16 - i2rep 1 1 2 2 3 3 4 4 5 5 - 6 6 7 7 8 8 9 9 10 10 11 - 11 12 12 13 13 14 14 15 15 16 16 - i2set 1 1 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 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 2 - nupa 1: 3 4 -ndowna 1: - nupa 2: 3 4 -ndowna 2: - nupa 3: 5 6 -ndowna 3: 1 2 - nupa 4: 5 6 -ndowna 4: 1 2 - nupa 5: 7 8 -ndowna 5: 3 4 - nupa 6: 7 8 -ndowna 6: 3 4 - nupa 7: 9 10 -ndowna 7: 5 6 - nupa 8: 9 10 -ndowna 8: 5 6 - nupa 9: 11 12 -ndowna 9: 7 8 - nupa 10: 11 12 -ndowna 10: 7 8 - nupa 11: 13 14 -ndowna 11: 9 10 - nupa 12: 13 14 -ndowna 12: 9 10 - nupa 13: 15 16 -ndowna 13: 11 12 - nupa 14: 15 16 -ndowna 14: 11 12 - nupa 15: 17 18 -ndowna 15: 13 14 - nupa 16: 17 18 -ndowna 16: 13 14 - nupa 17: 19 20 -ndowna 17: 15 16 - nupa 18: 19 20 -ndowna 18: 15 16 - nupa 19: 21 22 -ndowna 19: 17 18 - nupa 20: 21 22 -ndowna 20: 17 18 - nupa 21: 23 24 -ndowna 21: 19 20 - nupa 22: 23 24 -ndowna 22: 19 20 - nupa 23: 25 26 -ndowna 23: 21 22 - nupa 24: 25 26 -ndowna 24: 21 22 - nupa 25: 27 28 -ndowna 25: 23 24 - nupa 26: 27 28 -ndowna 26: 23 24 - nupa 27: 29 30 -ndowna 27: 25 26 - nupa 28: 29 30 -ndowna 28: 25 26 - nupa 29: 31 32 -ndowna 29: 27 28 - nupa 30: 31 32 -ndowna 30: 27 28 - nupa 31: -ndowna 31: 29 30 - nupa 32: -ndowna 32: 29 30 - REMD Temperature: 250.00000 -====================MD calculation start==================== - Initial velocities randomly generated - Initial velocities - 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 - 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 - 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 - 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 - 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 - 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 - 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 - 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 - 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 - 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 - 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 - 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 - 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 - 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 - 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 - 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 - 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 - 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 - 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 - 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 - 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 - 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Calling the zero-angular momentum subroutine - vcm right after adjustment: - 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018 - - - alpha-carbon coordinates centroid coordinates - X Y Z X Y Z -D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 -LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 -TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 -ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 -GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 -TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 -LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 -LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 -ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 -GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 -GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 -PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 -SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 -SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 -GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 -ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 -PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 -PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 -PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 -SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 -D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 - -Geometry of the virtual chain. - Res d Theta Gamma Dsc Alpha Beta -D 1 0.000 0.000 0.000 0.000 0.000 0.000 -ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000 -LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 -TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 -ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 -GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 -TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 -LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 -LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 -ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 -GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 -GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 -PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 -SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 -SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 -GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 -ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 -PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 -PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 -PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 -SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 -D 22 3.800 90.000 180.000 0.000 180.000 180.000 - Potential energy and its components - -Virtual-chain energies: - -EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC) -EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) -EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p) -EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) -ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) -EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) -ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) -ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional) -ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional) -EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body) -ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local) -ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order) -ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order) -ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) -ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) -EDIHC= 0.000000E+00 (dihedral angle constraints) -ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) -UCONST= 0.000000E+00 (Constraint energy) -ETOT= 2.499553E+01 (total) - -Initial: - Kinetic energy 2.63515E+01 - potential energy 2.49955E+01 - total energy 5.13470E+01 - - maximum acceleration 7.10627E-01 - - Setup time 2.343750000000000E-002 - acceleration/energy drift too large 6.01872884623843 - 20.2592193941127 split increased to 2 itime 139 - itsplit 1 - acceleration/energy drift too large 5.27112114968694 - 24.5947094282993 split increased to 2 itime 811 - itsplit 1 - acceleration/energy drift too large 4.11749741993015 - 10.0233573756981 split increased to 2 itime 812 - itsplit 1 - acceleration/energy drift too large 6.78156239205624 - 46.6376162381685 split increased to 2 itime 1036 - itsplit 1 - acceleration/energy drift too large 9.31079499697821 - 31.7226708145899 split increased to 2 itime 2891 - itsplit 1 - acceleration/energy drift too large 6.21988967563635 - 16.7074784854902 split increased to 2 itime 3759 - itsplit 1 - acceleration/energy drift too large 1.80361188606243 - 12.1415737284860 split increased to 2 itime 4945 - itsplit 1 - acceleration/energy drift too large 5.12402735643209 - 29.4650551506901 split increased to 2 itime 5095 - itsplit 1 - acceleration/energy drift too large 2.83404312115991 - 14.2652706563271 split increased to 2 itime 5279 - itsplit 1 - acceleration/energy drift too large 3.34004923031108 - 13.9147219048335 split increased to 2 itime 5456 - itsplit 1 - acceleration/energy drift too large 3.94199203323793 - 14.7105414366802 split increased to 2 itime 5684 - itsplit 1 - acceleration/energy drift too large 4.58176126929386 - 18.9652642544041 split increased to 2 itime 6659 - itsplit 1 - acceleration/energy drift too large 4.23308137134488 - 20.0605747926315 split increased to 2 itime 7737 - itsplit 1 - acceleration/energy drift too large 5.69874662777226 - 13.1487157869994 split increased to 2 itime 8176 - itsplit 1 - acceleration/energy drift too large 8.80799290368255 - 36.1731351413900 split increased to 2 itime 8328 - itsplit 1 - acceleration/energy drift too large 4.83324003078720 - 10.4766940200828 split increased to 2 itime 8736 - itsplit 1 - acceleration/energy drift too large 2.74481026144746 - 15.5635977279567 split increased to 2 itime 9154 - itsplit 1 -Velocities reset to random values, time 1999.80 - acceleration/energy drift too large 14.0404045922975 - 68.7798479910309 split increased to 2 itime 10160 - itsplit 1 - acceleration/energy drift too large 1.50316818806266 - 10.5002113048853 split increased to 2 itime 10590 - itsplit 1 - acceleration/energy drift too large 5.43166515803004 - 13.9130864336143 split increased to 2 itime 11052 - itsplit 1 - acceleration/energy drift too large 4.18833595053208 - 22.5560767264168 split increased to 2 itime 12025 - itsplit 1 - acceleration/energy drift too large 5.05652196479640 - 14.4921485139768 split increased to 2 itime 13325 - itsplit 1 - acceleration/energy drift too large 4.45939796981960 - 16.5366763212833 split increased to 2 itime 15176 - itsplit 1 - acceleration/energy drift too large 2.65463078527267 - 16.4090157418096 split increased to 2 itime 16444 - itsplit 1 - acceleration/energy drift too large 4.83718887683354 - 14.1174528410817 split increased to 2 itime 17097 - itsplit 1 - acceleration/energy drift too large 6.31119970893411 - 16.8460396165817 split increased to 2 itime 19697 - itsplit 1 - acceleration/energy drift too large 4.02987312329386 - 10.3471546915559 split increased to 2 itime 19819 - itsplit 1 - acceleration/energy drift too large 3.99202782706859 - 10.0203344095428 split increased to 2 itime 19834 - itsplit 1 -Velocities reset to random values, time 3999.80 - acceleration/energy drift too large 6.16108168523388 - 17.6884977232375 split increased to 2 itime 22438 - itsplit 1 - acceleration/energy drift too large 2.32814200502473 - 10.4235372979880 split increased to 4 itime 22438 - itsplit 1 - acceleration/energy drift too large 6.04820859670261 - 17.2116778245396 split increased to 2 itime 22949 - itsplit 1 - acceleration/energy drift too large 9.39321822080475 - 40.3009380499136 split increased to 2 itime 24190 - itsplit 1 - acceleration/energy drift too large 12.2349397254060 - 65.3702132086642 split increased to 2 itime 25430 - itsplit 1 - acceleration/energy drift too large 3.56592545350488 - 18.7333147770938 split increased to 2 itime 26054 - itsplit 1 - acceleration/energy drift too large 4.94539499627627 - 11.7236757967914 split increased to 2 itime 27422 - itsplit 1 - acceleration/energy drift too large 6.34859604644822 - 15.8808952575016 split increased to 2 itime 28830 - itsplit 1 - acceleration/energy drift too large 7.97849023708925 - 18.7636280341567 split increased to 2 itime 29314 - itsplit 1 -Velocities reset to random values, time 5999.80 - acceleration/energy drift too large 5.71322468319090 - 13.0840605575853 split increased to 2 itime 30269 - itsplit 1 - acceleration/energy drift too large 6.08204819236797 - 11.5030063880184 split increased to 2 itime 32467 - itsplit 1 - acceleration/energy drift too large 4.62814684819236 - 15.4269491395818 split increased to 2 itime 33071 - itsplit 1 - acceleration/energy drift too large 4.70153961675083 - 13.2205867635956 split increased to 2 itime 37548 - itsplit 1 - acceleration/energy drift too large 4.25311269514877 - 12.1931048233601 split increased to 2 itime 37870 - itsplit 1 -Velocities reset to random values, time 7999.80 - acceleration/energy drift too large 3.85720530076065 - 10.7533701949358 split increased to 2 itime 40923 - itsplit 1 - acceleration/energy drift too large 4.70796821872959 - 10.0261038188810 split increased to 2 itime 42324 - itsplit 1 - acceleration/energy drift too large 3.96818438961114 - 10.8885252102699 split increased to 2 itime 42612 - itsplit 1 - acceleration/energy drift too large 4.09393162352054 - 11.5790376309746 split increased to 2 itime 43050 - itsplit 1 - acceleration/energy drift too large 4.11712862523380 - 11.0072201435151 split increased to 2 itime 44766 - itsplit 1 - acceleration/energy drift too large 2.35382036918792 - 13.3099228493673 split increased to 2 itime 45474 - itsplit 1 - acceleration/energy drift too large 1.94630935135251 - 10.9177661801165 split increased to 2 itime 46476 - itsplit 1 - acceleration/energy drift too large 2.06980925461797 - 11.8933888628329 split increased to 2 itime 47581 - itsplit 1 - acceleration/energy drift too large 9.10461204955003 - 26.4122572834987 split increased to 2 itime 47995 - itsplit 1 - acceleration/energy drift too large 7.65514960946350 - 16.0520658295329 split increased to 2 itime 48706 - itsplit 1 - acceleration/energy drift too large 5.00524961909485 - 15.1658758532439 split increased to 2 itime 48825 - itsplit 1 -Velocities reset to random values, time 9999.80 - acceleration/energy drift too large 4.96256603098756 - 18.3691428119523 split increased to 2 itime 51876 - itsplit 1 - acceleration/energy drift too large 6.17016796366666 - 21.0175151708704 split increased to 2 itime 53149 - itsplit 1 - acceleration/energy drift too large 5.29951934386337 - 31.9533628880177 split increased to 2 itime 53272 - itsplit 1 - acceleration/energy drift too large 4.68375061639108 - 12.7060473695889 split increased to 2 itime 53395 - itsplit 1 - acceleration/energy drift too large 3.20466394431315 - 19.7717416088959 split increased to 2 itime 53446 - itsplit 1 - acceleration/energy drift too large 4.85961281423604 - 11.0926402202715 split increased to 2 itime 54681 - itsplit 1 - acceleration/energy drift too large 4.14153258922024 - 12.0395465482629 split increased to 2 itime 56699 - itsplit 1 - acceleration/energy drift too large 2.72601920768183 - 12.3525016323719 split increased to 2 itime 58003 - itsplit 1 - acceleration/energy drift too large 6.55696556129599 - 14.2429255435316 split increased to 2 itime 58834 - itsplit 1 -Velocities reset to random values, time 11999.80 - acceleration/energy drift too large 7.12474949730125 - 22.0427565925556 split increased to 2 itime 61766 - itsplit 1 - acceleration/energy drift too large 4.57337960000594 - 13.0230047455612 split increased to 2 itime 61925 - itsplit 1 - acceleration/energy drift too large 5.02909377016599 - 11.6681422766353 split increased to 2 itime 62314 - itsplit 1 - acceleration/energy drift too large 6.35545410294304 - 13.7955727228278 split increased to 2 itime 62315 - itsplit 1 - acceleration/energy drift too large 3.84637140197231 - 15.8731664253529 split increased to 2 itime 62390 - itsplit 1 - acceleration/energy drift too large 7.51463114258450 - 37.0097708173328 split increased to 2 itime 62628 - itsplit 1 - acceleration/energy drift too large 2.74527858013029 - 18.5089597227240 split increased to 2 itime 63937 - itsplit 1 - acceleration/energy drift too large 3.02629594123442 - 15.2557094699447 split increased to 2 itime 67453 - itsplit 1 - acceleration/energy drift too large 4.88402970109660 - 12.8773440495137 split increased to 2 itime 67756 - itsplit 1 -Velocities reset to random values, time 13999.80 - acceleration/energy drift too large 4.64262254089198 - 12.9253616962702 split increased to 2 itime 70092 - itsplit 1 - acceleration/energy drift too large 6.53041013165571 - 25.3486436718531 split increased to 2 itime 70359 - itsplit 1 - acceleration/energy drift too large 7.57807972570140 - 25.2793900559892 split increased to 2 itime 72857 - itsplit 1 - acceleration/energy drift too large 9.29548902353072 - 42.5960306524631 split increased to 2 itime 72991 - itsplit 1 - acceleration/energy drift too large 5.75244529897706 - 10.9510885251213 split increased to 2 itime 73642 - itsplit 1 - acceleration/energy drift too large 11.4395965515086 - 60.0948035321383 split increased to 2 itime 74388 - itsplit 1 - acceleration/energy drift too large 2.22631705367035 - 11.4713659959425 split increased to 2 itime 76683 - itsplit 1 - acceleration/energy drift too large 9.84608215173027 - 34.3450966126282 split increased to 2 itime 77552 - itsplit 1 - acceleration/energy drift too large 4.20929349125431 - 17.9775830371482 split increased to 2 itime 79436 - itsplit 1 - acceleration/energy drift too large 4.61379006684879 - 20.2989056521177 split increased to 2 itime 79589 - itsplit 1 -Velocities reset to random values, time 15999.80 - acceleration/energy drift too large 5.50108596343538 - 10.6878119019872 split increased to 2 itime 80008 - itsplit 1 - acceleration/energy drift too large 2.37118338977475 - 10.3256968971107 split increased to 2 itime 81194 - itsplit 1 - acceleration/energy drift too large 4.31667605360844 - 15.2052353631072 split increased to 2 itime 83700 - itsplit 1 - acceleration/energy drift too large 4.82637085599304 - 23.3381873707151 split increased to 2 itime 84232 - itsplit 1 - acceleration/energy drift too large 4.96954630655769 - 30.7957769669266 split increased to 2 itime 84269 - itsplit 1 - acceleration/energy drift too large 3.85455979578227 - 13.9604757007354 split increased to 2 itime 84376 - itsplit 1 - acceleration/energy drift too large 2.67927691395306 - 12.2165085498758 split increased to 2 itime 86011 - itsplit 1 - acceleration/energy drift too large 2.91031747948615 - 13.1206077770531 split increased to 2 itime 86348 - itsplit 1 - acceleration/energy drift too large 6.77072466643258 - 18.4549273126829 split increased to 2 itime 88337 - itsplit 1 - acceleration/energy drift too large 5.03953151137243 - 12.7177514592325 split increased to 2 itime 89436 - itsplit 1 -Velocities reset to random values, time 17999.80 - acceleration/energy drift too large 2.11777019420856 - 10.7749222926264 split increased to 2 itime 92164 - itsplit 1 - acceleration/energy drift too large 1.90319180289364 - 10.2714078201419 split increased to 2 itime 94344 - itsplit 1 - acceleration/energy drift too large 4.49449982744576 - 16.6526232289962 split increased to 2 itime 98465 - itsplit 1 -Velocities reset to random values, time 19999.80 - REMD synchro at 100000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 40.9687500000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.50000 2 -ACC 2 260.00000 0.50000 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 1.00000 2 -ACC 7 310.00000 1.00000 2 -ACC 8 320.00000 0.50000 2 -ACC 9 330.00000 0.50000 2 -ACC 10 340.00000 0.50000 2 -ACC 11 350.00000 1.00000 2 -ACC 12 360.00000 1.00000 2 -ACC 13 370.00000 1.00000 2 -ACC 14 380.00000 1.00000 2 -ACC 15 390.00000 1.00000 2 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 5.30479153111135 - 32.7183846714053 split increased to 2 itime 100827 - itsplit 1 - acceleration/energy drift too large 9.22099333317887 - 37.7678774510184 split increased to 2 itime 101064 - itsplit 1 - acceleration/energy drift too large 6.83705434534516 - 19.7948572520227 split increased to 2 itime 103347 - itsplit 1 - acceleration/energy drift too large 3.62758568381967 - 13.3868723618269 split increased to 2 itime 104771 - itsplit 1 - acceleration/energy drift too large 1.28740660298988 - 10.9625518324737 split increased to 2 itime 104877 - itsplit 1 - acceleration/energy drift too large 3.00359038965876 - 10.9089748353496 split increased to 2 itime 105225 - itsplit 1 - acceleration/energy drift too large 6.59710964322336 - 19.9436512291436 split increased to 2 itime 105571 - itsplit 1 - acceleration/energy drift too large 2.59450950912824 - 15.9477257800052 split increased to 2 itime 107435 - itsplit 1 - acceleration/energy drift too large 11.8469126797054 - 62.6720329303470 split increased to 2 itime 109698 - itsplit 1 -Velocities reset to random values, time 21999.80 - acceleration/energy drift too large 4.67667714775613 - 14.3220169779296 split increased to 2 itime 114515 - itsplit 1 - acceleration/energy drift too large 1.47149135649588 - 13.2849595556945 split increased to 2 itime 114516 - itsplit 1 - acceleration/energy drift too large 6.53334308136208 - 17.1429048544320 split increased to 2 itime 114687 - itsplit 1 - acceleration/energy drift too large 5.49126088265693 - 15.0726841996235 split increased to 2 itime 116232 - itsplit 1 - acceleration/energy drift too large 2.35083952362108 - 16.2615651242920 split increased to 2 itime 119069 - itsplit 1 - acceleration/energy drift too large 2.53374937388076 - 13.7890630887510 split increased to 2 itime 119365 - itsplit 1 - acceleration/energy drift too large 5.68869941458716 - 17.1251864508609 split increased to 2 itime 119589 - itsplit 1 -Velocities reset to random values, time 23999.80 - acceleration/energy drift too large 3.46875069672194 - 14.1650871917352 split increased to 2 itime 120024 - itsplit 1 - acceleration/energy drift too large 5.35983273753198 - 17.7545992959714 split increased to 2 itime 120722 - itsplit 1 - acceleration/energy drift too large 2.69115114165305 - 12.5578282153985 split increased to 2 itime 121072 - itsplit 1 - acceleration/energy drift too large 8.92426812054165 - 43.0380153963682 split increased to 2 itime 121593 - itsplit 1 - acceleration/energy drift too large 2.80862827736768 - 17.8780743426604 split increased to 4 itime 121593 - itsplit 1 - acceleration/energy drift too large 6.44963434250421 - 27.0704195221939 split increased to 2 itime 123932 - itsplit 1 - acceleration/energy drift too large 11.4204880014522 - 77.2449800161233 split increased to 2 itime 125528 - itsplit 1 - acceleration/energy drift too large 6.26956083802194 - 15.0033705470759 split increased to 2 itime 129953 - itsplit 1 -Velocities reset to random values, time 25999.80 - acceleration/energy drift too large 11.9950337692422 - 66.7445687178871 split increased to 2 itime 131446 - itsplit 1 - acceleration/energy drift too large 7.39799040535664 - 25.4558017873048 split increased to 2 itime 133388 - itsplit 1 - acceleration/energy drift too large 7.80533028372326 - 49.8575549355695 split increased to 2 itime 133766 - itsplit 1 - acceleration/energy drift too large 4.57106664339688 - 11.5383805377247 split increased to 2 itime 135200 - itsplit 1 - acceleration/energy drift too large 2.46638430907786 - 12.0236663284555 split increased to 2 itime 138415 - itsplit 1 -Velocities reset to random values, time 27999.80 - acceleration/energy drift too large 4.09953985498909 - 11.4755856424183 split increased to 2 itime 140183 - itsplit 1 - acceleration/energy drift too large 3.04683218402603 - 11.2554979946582 split increased to 2 itime 140926 - itsplit 1 - acceleration/energy drift too large 3.79217439911290 - 10.8635749654404 split increased to 2 itime 142747 - itsplit 1 - acceleration/energy drift too large 3.26775080400935 - 19.8580527907864 split increased to 2 itime 143947 - itsplit 1 - acceleration/energy drift too large 6.91951069605565 - 21.0009780640194 split increased to 2 itime 144124 - itsplit 1 - acceleration/energy drift too large 4.23198220778981 - 11.7038874075694 split increased to 2 itime 144960 - itsplit 1 - acceleration/energy drift too large 3.61395855980471 - 26.7041938628218 split increased to 2 itime 145575 - itsplit 1 - acceleration/energy drift too large 9.06140948726832 - 38.5046050873916 split increased to 2 itime 146889 - itsplit 1 - acceleration/energy drift too large 4.36632722688913 - 14.8000149348647 split increased to 2 itime 148748 - itsplit 1 - acceleration/energy drift too large 4.54092210925177 - 13.4100664026597 split increased to 2 itime 149897 - itsplit 1 -Velocities reset to random values, time 29999.80 - acceleration/energy drift too large 6.47119178764283 - 10.7719348396560 split increased to 2 itime 151203 - itsplit 1 - acceleration/energy drift too large 8.00413343430371 - 25.0047637139609 split increased to 2 itime 152674 - itsplit 1 - acceleration/energy drift too large 8.11033650851310 - 43.2921294888434 split increased to 2 itime 153906 - itsplit 1 - acceleration/energy drift too large 5.73774808748230 - 41.3121996205828 split increased to 2 itime 154566 - itsplit 1 - acceleration/energy drift too large 4.83658630972499 - 11.2263777037460 split increased to 2 itime 156598 - itsplit 1 - acceleration/energy drift too large 15.4574211568038 - 110.492945675102 split increased to 2 itime 157700 - itsplit 1 - acceleration/energy drift too large 2.33923685921131 - 11.1333985374754 split increased to 4 itime 157700 - itsplit 2 - acceleration/energy drift too large 2.67362685257378 - 24.5366014360706 split increased to 2 itime 157902 - itsplit 1 - acceleration/energy drift too large 4.20358949652687 - 15.5833076545541 split increased to 2 itime 158586 - itsplit 1 - acceleration/energy drift too large 7.17712699417804 - 26.9852030152952 split increased to 2 itime 159307 - itsplit 1 -Velocities reset to random values, time 31999.80 - acceleration/energy drift too large 3.24794940144217 - 14.2734384626896 split increased to 2 itime 160193 - itsplit 1 - acceleration/energy drift too large 3.43970294419817 - 10.1171354204279 split increased to 2 itime 160199 - itsplit 1 - acceleration/energy drift too large 2.06897556646671 - 10.6296009166735 split increased to 2 itime 160200 - itsplit 1 - acceleration/energy drift too large 2.77169775964682 - 14.7755942435251 split increased to 2 itime 160211 - itsplit 1 - acceleration/energy drift too large 3.42977414913289 - 11.8186996365778 split increased to 2 itime 160217 - itsplit 1 - acceleration/energy drift too large 3.50975405150415 - 15.0678438787267 split increased to 2 itime 162389 - itsplit 1 - acceleration/energy drift too large 3.41646887105571 - 13.0056729464677 split increased to 2 itime 162559 - itsplit 1 - acceleration/energy drift too large 4.20560385169009 - 12.6608673993539 split increased to 2 itime 162629 - itsplit 1 - acceleration/energy drift too large 8.85761141711838 - 34.9170962666287 split increased to 2 itime 163319 - itsplit 1 - acceleration/energy drift too large 3.06853395465094 - 23.2095134557028 split increased to 2 itime 165420 - itsplit 1 - acceleration/energy drift too large 11.5215696811755 - 73.0001952199420 split increased to 2 itime 167940 - itsplit 1 - acceleration/energy drift too large 14.2581978392574 - 78.8414676738210 split increased to 2 itime 168392 - itsplit 1 - acceleration/energy drift too large 8.11137643447097 - 25.7749786429328 split increased to 2 itime 168987 - itsplit 1 -Velocities reset to random values, time 33999.80 - acceleration/energy drift too large 4.94449710560333 - 27.5960117047999 split increased to 2 itime 170962 - itsplit 1 - acceleration/energy drift too large 5.80114466418178 - 37.0142957243123 split increased to 2 itime 171123 - itsplit 1 - acceleration/energy drift too large 8.17697353258330 - 32.5607784627130 split increased to 2 itime 171238 - itsplit 1 - acceleration/energy drift too large 4.67706335661793 - 13.8446094467380 split increased to 2 itime 171951 - itsplit 1 - acceleration/energy drift too large 3.55821361094147 - 12.6928119421075 split increased to 2 itime 172153 - itsplit 1 - acceleration/energy drift too large 2.68882159975445 - 18.7046804242565 split increased to 2 itime 172383 - itsplit 1 - acceleration/energy drift too large 4.81339966386691 - 11.0429044904753 split increased to 2 itime 173978 - itsplit 1 - acceleration/energy drift too large 6.44559547568225 - 17.5187311550819 split increased to 2 itime 175581 - itsplit 1 -Velocities reset to random values, time 35999.80 - acceleration/energy drift too large 7.63015780686967 - 38.2167304588196 split increased to 2 itime 181534 - itsplit 1 - acceleration/energy drift too large 4.24586808539030 - 27.1452160067227 split increased to 2 itime 184738 - itsplit 1 - acceleration/energy drift too large 2.52604350435751 - 12.8679021516249 split increased to 2 itime 185131 - itsplit 1 - acceleration/energy drift too large 3.07991978539439 - 18.4856171599058 split increased to 2 itime 187016 - itsplit 1 - acceleration/energy drift too large 17.2341559140548 - 109.558196953544 split increased to 2 itime 187263 - itsplit 1 - acceleration/energy drift too large 2.70407111680038 - 11.9766440019272 split increased to 2 itime 187797 - itsplit 1 - acceleration/energy drift too large 2.85601163420964 - 10.4667912218996 split increased to 2 itime 187962 - itsplit 1 - acceleration/energy drift too large 3.54860371888249 - 17.0409764352721 split increased to 2 itime 189108 - itsplit 1 -Velocities reset to random values, time 37999.80 - acceleration/energy drift too large 4.17545222375564 - 14.0350918790853 split increased to 2 itime 190536 - itsplit 1 - acceleration/energy drift too large 5.38725125175909 - 13.7194815171194 split increased to 2 itime 192983 - itsplit 1 - acceleration/energy drift too large 4.13121779390983 - 10.4707404865971 split increased to 2 itime 195632 - itsplit 1 - acceleration/energy drift too large 2.69929022213329 - 13.1670958223454 split increased to 2 itime 195633 - itsplit 1 - acceleration/energy drift too large 4.30213556284370 - 16.6021758474957 split increased to 2 itime 196151 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 82.4257812500000 0.000000000000000E+000 - REMD writing rst time= 7.812500000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - NREP 16 -ACC 1 250.00000 0.25000 4 -ACC 2 260.00000 0.25000 4 -ACC 3 270.00000 0.50000 4 -ACC 4 280.00000 0.75000 4 -ACC 5 290.00000 1.00000 4 -ACC 6 300.00000 0.75000 4 -ACC 7 310.00000 0.50000 4 -ACC 8 320.00000 0.75000 4 -ACC 9 330.00000 0.50000 4 -ACC 10 340.00000 0.50000 4 -ACC 11 350.00000 1.00000 4 -ACC 12 360.00000 0.75000 4 -ACC 13 370.00000 1.00000 4 -ACC 14 380.00000 1.00000 4 -ACC 15 390.00000 1.00000 4 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 1.171875000000000E-002 - acceleration/energy drift too large 7.30090016283820 - 15.7095332932774 split increased to 2 itime 200041 - itsplit 1 - acceleration/energy drift too large 2.42357508774481 - 13.8339712481104 split increased to 2 itime 201335 - itsplit 1 - acceleration/energy drift too large 2.56339983715425 - 16.0371804329780 split increased to 2 itime 201526 - itsplit 1 - acceleration/energy drift too large 7.55589930988574 - 24.6175594354758 split increased to 2 itime 202603 - itsplit 1 - acceleration/energy drift too large 2.93841099794953 - 18.6718639219353 split increased to 2 itime 207848 - itsplit 1 - acceleration/energy drift too large 6.57747310707990 - 24.5034800133647 split increased to 2 itime 208740 - itsplit 1 - acceleration/energy drift too large 2.83168809868655 - 16.7704745262047 split increased to 2 itime 209346 - itsplit 1 - acceleration/energy drift too large 3.76135969385638 - 10.4831455893703 split increased to 2 itime 209988 - itsplit 1 -Velocities reset to random values, time 41999.80 - acceleration/energy drift too large 2.68658560955684 - 20.0265063324112 split increased to 2 itime 211006 - itsplit 1 - acceleration/energy drift too large 7.00458441848942 - 22.0926248300972 split increased to 2 itime 212729 - itsplit 1 - acceleration/energy drift too large 2.30068733485124 - 12.1738774115241 split increased to 2 itime 212950 - itsplit 1 - acceleration/energy drift too large 8.55397300503514 - 31.6111139472683 split increased to 2 itime 213200 - itsplit 1 - acceleration/energy drift too large 2.12345485781168 - 14.9237985195986 split increased to 2 itime 213449 - itsplit 1 - acceleration/energy drift too large 9.11976435795469 - 52.2898887375870 split increased to 2 itime 213545 - itsplit 1 - acceleration/energy drift too large 2.88176433900706 - 11.7912237553042 split increased to 2 itime 214716 - itsplit 1 -Velocities reset to random values, time 43999.80 - acceleration/energy drift too large 4.76808917908119 - 15.9308946339895 split increased to 2 itime 220144 - itsplit 1 - acceleration/energy drift too large 2.36642618455310 - 11.0144061062010 split increased to 2 itime 221270 - itsplit 1 - acceleration/energy drift too large 2.92527334489512 - 15.6715426426950 split increased to 2 itime 221668 - itsplit 1 - acceleration/energy drift too large 3.59894411448008 - 11.1107191014724 split increased to 2 itime 222058 - itsplit 1 - acceleration/energy drift too large 5.78835431098490 - 13.3093708837810 split increased to 2 itime 224122 - itsplit 1 - acceleration/energy drift too large 3.99231761831174 - 12.8986251999848 split increased to 2 itime 225566 - itsplit 1 - acceleration/energy drift too large 5.03770169547065 - 14.4393902079831 split increased to 2 itime 226145 - itsplit 1 - acceleration/energy drift too large 10.3554665602495 - 51.5033654655858 split increased to 2 itime 228607 - itsplit 1 -Velocities reset to random values, time 45999.80 - acceleration/energy drift too large 8.05806531710266 - 28.8555573947498 split increased to 2 itime 231119 - itsplit 1 - acceleration/energy drift too large 3.60727368031391 - 22.0785135191138 split increased to 2 itime 234080 - itsplit 1 - acceleration/energy drift too large 1.70525784718388 - 10.7413446217379 split increased to 2 itime 235449 - itsplit 1 - acceleration/energy drift too large 1.57628025985414 - 11.1728863903929 split increased to 2 itime 235708 - itsplit 1 - acceleration/energy drift too large 3.79752381663291 - 24.4572348002863 split increased to 2 itime 235813 - itsplit 1 - acceleration/energy drift too large 3.65596796870913 - 23.1880298720412 split increased to 2 itime 238988 - itsplit 1 - acceleration/energy drift too large 2.71936314809597 - 18.8825708665668 split increased to 2 itime 239232 - itsplit 1 -Velocities reset to random values, time 47999.80 - acceleration/energy drift too large 2.47032591107281 - 10.9075046296878 split increased to 2 itime 245214 - itsplit 1 - acceleration/energy drift too large 6.68159249653997 - 23.4360536297165 split increased to 2 itime 246124 - itsplit 1 - acceleration/energy drift too large 5.17277593040770 - 11.4891680647349 split increased to 2 itime 249861 - itsplit 1 -Velocities reset to random values, time 49999.80 - acceleration/energy drift too large 5.15567827352112 - 14.6234668383740 split increased to 2 itime 252279 - itsplit 1 - acceleration/energy drift too large 5.45218898768761 - 19.6740849541865 split increased to 2 itime 253840 - itsplit 1 - acceleration/energy drift too large 4.27674928918327 - 12.0560902957838 split increased to 2 itime 256317 - itsplit 1 - acceleration/energy drift too large 5.89510846708766 - 20.1060453055151 split increased to 2 itime 257318 - itsplit 1 -Velocities reset to random values, time 51999.80 - acceleration/energy drift too large 5.92801510090747 - 22.8305382087534 split increased to 2 itime 260439 - itsplit 1 - acceleration/energy drift too large 6.18507516147294 - 19.0999571280660 split increased to 2 itime 263163 - itsplit 1 - acceleration/energy drift too large 7.24020986098480 - 31.4291107757521 split increased to 2 itime 266460 - itsplit 1 - acceleration/energy drift too large 6.04665066325909 - 13.2045410376898 split increased to 2 itime 266886 - itsplit 1 - acceleration/energy drift too large 4.66026841148865 - 20.5167921658422 split increased to 2 itime 266956 - itsplit 1 - acceleration/energy drift too large 5.70423760883707 - 15.4259467242031 split increased to 2 itime 268777 - itsplit 1 - acceleration/energy drift too large 7.53428887904614 - 20.2300158871391 split increased to 2 itime 269194 - itsplit 1 - acceleration/energy drift too large 2.60621408685723 - 16.3155411539841 split increased to 2 itime 269853 - itsplit 1 -Velocities reset to random values, time 53999.80 - acceleration/energy drift too large 5.74325060053348 - 15.4945115980728 split increased to 2 itime 270770 - itsplit 1 - acceleration/energy drift too large 9.87939218979541 - 33.7837453874661 split increased to 2 itime 276194 - itsplit 1 - acceleration/energy drift too large 5.21156391837195 - 10.0979936026060 split increased to 2 itime 276527 - itsplit 1 - acceleration/energy drift too large 6.14672081204588 - 16.5305278849373 split increased to 2 itime 277215 - itsplit 1 - acceleration/energy drift too large 8.62006136446299 - 33.8226291806146 split increased to 2 itime 277544 - itsplit 1 - acceleration/energy drift too large 2.60884468541901 - 12.7434801487574 split increased to 4 itime 277544 - itsplit 1 - acceleration/energy drift too large 5.16077804443159 - 11.8794425656279 split increased to 2 itime 277758 - itsplit 1 - acceleration/energy drift too large 4.94426554045047 - 14.8093307012506 split increased to 2 itime 277904 - itsplit 1 -Velocities reset to random values, time 55999.80 - acceleration/energy drift too large 7.17459655174860 - 13.2412304825822 split increased to 2 itime 282778 - itsplit 1 - acceleration/energy drift too large 4.22641348778808 - 10.1440059139484 split increased to 2 itime 284911 - itsplit 1 - acceleration/energy drift too large 4.64582996423248 - 15.4837273910564 split increased to 2 itime 286473 - itsplit 1 - acceleration/energy drift too large 4.08595625781387 - 11.1460974323839 split increased to 2 itime 286933 - itsplit 1 - acceleration/energy drift too large 2.19067749869458 - 11.8843351515195 split increased to 2 itime 287486 - itsplit 1 -Velocities reset to random values, time 57999.80 - acceleration/energy drift too large 4.57648020139244 - 12.5786733316445 split increased to 2 itime 290348 - itsplit 1 - acceleration/energy drift too large 5.80267876042894 - 17.1998318064312 split increased to 2 itime 291055 - itsplit 1 - acceleration/energy drift too large 8.40274351953998 - 39.4857927014631 split increased to 2 itime 292852 - itsplit 1 - acceleration/energy drift too large 8.53178193741574 - 35.1859515915814 split increased to 2 itime 296389 - itsplit 1 - acceleration/energy drift too large 2.40076289210309 - 18.2372146671887 split increased to 2 itime 296736 - itsplit 1 - acceleration/energy drift too large 1.66755721706243 - 11.3829331634424 split increased to 2 itime 296804 - itsplit 1 - acceleration/energy drift too large 4.95069416582966 - 16.5582299633402 split increased to 2 itime 297326 - itsplit 1 - acceleration/energy drift too large 5.44096351126932 - 13.0203131736102 split increased to 2 itime 297849 - itsplit 1 - acceleration/energy drift too large 1.96041354960641 - 13.2275501941364 split increased to 2 itime 299073 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 124.101562500000 0.000000000000000E+000 - REMD writing rst time= 7.812500000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - NREP 16 -ACC 1 250.00000 0.16667 6 -ACC 2 260.00000 0.16667 6 -ACC 3 270.00000 0.66667 6 -ACC 4 280.00000 0.83333 6 -ACC 5 290.00000 0.83333 6 -ACC 6 300.00000 0.83333 6 -ACC 7 310.00000 0.66667 6 -ACC 8 320.00000 0.66667 6 -ACC 9 330.00000 0.66667 6 -ACC 10 340.00000 0.50000 6 -ACC 11 350.00000 1.00000 6 -ACC 12 360.00000 0.83333 6 -ACC 13 370.00000 0.83333 6 -ACC 14 380.00000 1.00000 6 -ACC 15 390.00000 1.00000 6 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 11.8835850656472 - 59.3605813372361 split increased to 2 itime 300687 - itsplit 1 - acceleration/energy drift too large 3.03188083380591 - 20.0776219255604 split increased to 2 itime 302450 - itsplit 1 - acceleration/energy drift too large 7.18724375516662 - 18.8235967892789 split increased to 2 itime 307116 - itsplit 1 - acceleration/energy drift too large 5.23440751513935 - 15.5328261688308 split increased to 2 itime 307978 - itsplit 1 - acceleration/energy drift too large 5.18891311133133 - 11.5486517135082 split increased to 2 itime 309048 - itsplit 1 -Velocities reset to random values, time 61999.80 - acceleration/energy drift too large 5.94596316829142 - 15.6697169716881 split increased to 2 itime 310771 - itsplit 1 - acceleration/energy drift too large 4.50128909677026 - 11.7188941428861 split increased to 2 itime 311184 - itsplit 1 - acceleration/energy drift too large 2.88727459001362 - 17.0613881289454 split increased to 2 itime 315121 - itsplit 1 - acceleration/energy drift too large 5.99451845301504 - 14.7446320304424 split increased to 2 itime 316666 - itsplit 1 - acceleration/energy drift too large 4.69555790040009 - 10.2635773873968 split increased to 2 itime 316770 - itsplit 1 - acceleration/energy drift too large 5.61109984052246 - 23.5248838504998 split increased to 2 itime 317009 - itsplit 1 - acceleration/energy drift too large 3.97626273882810 - 10.7050158097533 split increased to 2 itime 318451 - itsplit 1 - acceleration/energy drift too large 3.93026888825868 - 14.4340790296369 split increased to 2 itime 319151 - itsplit 1 - acceleration/energy drift too large 3.76885090296648 - 18.0826927449576 split increased to 2 itime 319805 - itsplit 1 -Velocities reset to random values, time 63999.80 - acceleration/energy drift too large 4.08803942705843 - 11.8205873394884 split increased to 2 itime 322007 - itsplit 1 - acceleration/energy drift too large 3.92579781793047 - 15.7690873890693 split increased to 2 itime 323090 - itsplit 1 - acceleration/energy drift too large 4.27265135737032 - 14.1668109960266 split increased to 2 itime 325937 - itsplit 1 - acceleration/energy drift too large 5.43768307623320 - 23.9371557270110 split increased to 2 itime 328670 - itsplit 1 - acceleration/energy drift too large 4.21832835656375 - 31.0777205779123 split increased to 2 itime 328707 - itsplit 1 - acceleration/energy drift too large 1.70192975547704 - 10.4776889889865 split increased to 2 itime 328842 - itsplit 1 -Velocities reset to random values, time 65999.80 - acceleration/energy drift too large 2.00267703933908 - 15.3628840282712 split increased to 2 itime 330736 - itsplit 1 - acceleration/energy drift too large 1.95149143561907 - 12.0354335193892 split increased to 2 itime 331015 - itsplit 1 - acceleration/energy drift too large 8.50880094431559 - 36.0291693574321 split increased to 2 itime 331576 - itsplit 1 - acceleration/energy drift too large 4.11280909622188 - 12.6777598090510 split increased to 2 itime 332833 - itsplit 1 - acceleration/energy drift too large 2.22760588862768 - 10.8649737769088 split increased to 2 itime 333353 - itsplit 1 - acceleration/energy drift too large 2.49037525269784 - 14.4140412569917 split increased to 2 itime 333954 - itsplit 1 - acceleration/energy drift too large 9.35824594007578 - 38.9619479321842 split increased to 2 itime 334287 - itsplit 1 - acceleration/energy drift too large 3.04840990182969 - 11.3509207152102 split increased to 2 itime 335521 - itsplit 1 - acceleration/energy drift too large 3.61934285190469 - 25.7081689100085 split increased to 2 itime 336824 - itsplit 1 - acceleration/energy drift too large 5.95062799615278 - 17.9255368522967 split increased to 2 itime 339137 - itsplit 1 -Velocities reset to random values, time 67999.80 - acceleration/energy drift too large 3.45314811481441 - 10.0210100363967 split increased to 2 itime 341392 - itsplit 1 - acceleration/energy drift too large 1.58845073930669 - 10.6098090008530 split increased to 2 itime 341393 - itsplit 1 - acceleration/energy drift too large 6.21668524740143 - 14.9376410344947 split increased to 2 itime 344017 - itsplit 1 - acceleration/energy drift too large 10.3177225098124 - 50.2717257267007 split increased to 2 itime 345783 - itsplit 1 - acceleration/energy drift too large 6.39059870300033 - 23.5681868470340 split increased to 2 itime 346085 - itsplit 1 - acceleration/energy drift too large 9.20679280045481 - 37.6232587936596 split increased to 2 itime 347528 - itsplit 1 - acceleration/energy drift too large 6.59503915040581 - 19.6680568385312 split increased to 2 itime 347864 - itsplit 1 - acceleration/energy drift too large 2.65626970328201 - 10.9481060188250 split increased to 2 itime 347865 - itsplit 1 - acceleration/energy drift too large 5.49042150473414 - 12.9021779746950 split increased to 2 itime 348025 - itsplit 1 -Velocities reset to random values, time 69999.80 - acceleration/energy drift too large 5.97944405569452 - 20.1039031952161 split increased to 2 itime 351493 - itsplit 1 - acceleration/energy drift too large 15.2963949499821 - 103.353946536942 split increased to 2 itime 352446 - itsplit 1 - acceleration/energy drift too large 3.06470587628376 - 14.3345739538126 split increased to 2 itime 353215 - itsplit 1 - acceleration/energy drift too large 5.57433151031143 - 38.2541405007332 split increased to 2 itime 353228 - itsplit 1 - acceleration/energy drift too large 5.39193319947123 - 12.4747610144976 split increased to 2 itime 355975 - itsplit 1 - acceleration/energy drift too large 6.18131488988839 - 12.9297812066157 split increased to 2 itime 356620 - itsplit 1 - acceleration/energy drift too large 6.22923911003962 - 19.7207711455965 split increased to 2 itime 358243 - itsplit 1 -Velocities reset to random values, time 71999.80 - acceleration/energy drift too large 3.87235344064219 - 10.1210735436387 split increased to 2 itime 360556 - itsplit 1 - acceleration/energy drift too large 2.86176734731506 - 23.9901172813311 split increased to 2 itime 361159 - itsplit 1 - acceleration/energy drift too large 2.99764827998036 - 11.5689534933833 split increased to 2 itime 362896 - itsplit 1 - acceleration/energy drift too large 5.58999297362174 - 13.6066182154703 split increased to 2 itime 365252 - itsplit 1 - acceleration/energy drift too large 3.97199902684499 - 22.5436941512342 split increased to 2 itime 365611 - itsplit 1 - acceleration/energy drift too large 4.21567840004456 - 10.6009727213378 split increased to 2 itime 367534 - itsplit 1 -Velocities reset to random values, time 73999.80 - acceleration/energy drift too large 5.91942291413027 - 20.7471231299233 split increased to 2 itime 370129 - itsplit 1 - acceleration/energy drift too large 6.25563074698015 - 23.8579054180979 split increased to 2 itime 374181 - itsplit 1 - acceleration/energy drift too large 3.84134767331433 - 12.1971843818663 split increased to 2 itime 374295 - itsplit 1 - acceleration/energy drift too large 4.24090764754051 - 11.2489538446443 split increased to 2 itime 374597 - itsplit 1 - acceleration/energy drift too large 5.48727927291931 - 33.2378616431118 split increased to 2 itime 375491 - itsplit 1 - acceleration/energy drift too large 4.14974596991423 - 21.5975911906477 split increased to 2 itime 376451 - itsplit 1 - acceleration/energy drift too large 5.59031435196680 - 10.2633124685847 split increased to 2 itime 377003 - itsplit 1 - acceleration/energy drift too large 3.73198654291689 - 17.8973424463536 split increased to 2 itime 377712 - itsplit 1 -Velocities reset to random values, time 75999.80 - acceleration/energy drift too large 10.2393218649492 - 59.1942278126544 split increased to 2 itime 380872 - itsplit 1 - acceleration/energy drift too large 3.20515871787138 - 15.4418107051870 split increased to 2 itime 381099 - itsplit 1 - acceleration/energy drift too large 8.87256116114153 - 39.4609076906812 split increased to 2 itime 381911 - itsplit 1 - acceleration/energy drift too large 3.64874574606788 - 16.9939705715486 split increased to 2 itime 382370 - itsplit 1 - acceleration/energy drift too large 6.79420380742341 - 29.8186737799615 split increased to 2 itime 382471 - itsplit 1 - acceleration/energy drift too large 10.3675808868022 - 52.2640308590989 split increased to 2 itime 385042 - itsplit 1 - acceleration/energy drift too large 5.48088579585186 - 10.0756626819146 split increased to 2 itime 385578 - itsplit 1 - acceleration/energy drift too large 2.09137444106022 - 13.4934710508630 split increased to 2 itime 388224 - itsplit 1 - acceleration/energy drift too large 8.44874727981708 - 31.8804504890599 split increased to 2 itime 389246 - itsplit 1 -Velocities reset to random values, time 77999.80 - acceleration/energy drift too large 5.23778880725004 - 21.7315411929465 split increased to 2 itime 390309 - itsplit 1 - acceleration/energy drift too large 5.31767249130026 - 11.6382724895183 split increased to 2 itime 393673 - itsplit 1 - acceleration/energy drift too large 4.35515625559030 - 13.2041317374769 split increased to 2 itime 393899 - itsplit 1 - acceleration/energy drift too large 3.00916457256979 - 19.9929199155991 split increased to 2 itime 395128 - itsplit 1 - acceleration/energy drift too large 7.18287904236072 - 17.2442328139823 split increased to 2 itime 395629 - itsplit 1 - acceleration/energy drift too large 4.95402334956287 - 10.5139037712410 split increased to 2 itime 396033 - itsplit 1 - acceleration/energy drift too large 8.65499609457530 - 27.8476204575101 split increased to 2 itime 396532 - itsplit 1 - acceleration/energy drift too large 6.36182556517703 - 21.8885867397166 split increased to 2 itime 396890 - itsplit 1 - acceleration/energy drift too large 2.86024237243479 - 15.7876634364277 split increased to 4 itime 396890 - itsplit 1 - acceleration/energy drift too large 5.13634510980324 - 18.5477778744243 split increased to 2 itime 397527 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 165.867187500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.25000 8 -ACC 2 260.00000 0.25000 8 -ACC 3 270.00000 0.62500 8 -ACC 4 280.00000 0.75000 8 -ACC 5 290.00000 0.75000 8 -ACC 6 300.00000 0.87500 8 -ACC 7 310.00000 0.62500 8 -ACC 8 320.00000 0.62500 8 -ACC 9 330.00000 0.75000 8 -ACC 10 340.00000 0.62500 8 -ACC 11 350.00000 0.87500 8 -ACC 12 360.00000 0.75000 8 -ACC 13 370.00000 0.62500 8 -ACC 14 380.00000 1.00000 8 -ACC 15 390.00000 0.87500 8 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 4.08131104433865 - 28.1214069943210 split increased to 2 itime 400520 - itsplit 1 - acceleration/energy drift too large 2.68546289740008 - 19.2504803511104 split increased to 2 itime 401559 - itsplit 1 - acceleration/energy drift too large 3.65092498874972 - 12.7372514704889 split increased to 2 itime 402250 - itsplit 1 - acceleration/energy drift too large 3.69529495445388 - 10.5592900051384 split increased to 2 itime 402558 - itsplit 1 - acceleration/energy drift too large 8.58321631406168 - 35.5301679067614 split increased to 2 itime 403454 - itsplit 1 - acceleration/energy drift too large 5.89506313455245 - 22.5097543780549 split increased to 2 itime 404329 - itsplit 1 - acceleration/energy drift too large 2.42166556921768 - 10.2095056219588 split increased to 2 itime 405408 - itsplit 1 - acceleration/energy drift too large 5.82335807818702 - 10.8549644336888 split increased to 2 itime 406497 - itsplit 1 - acceleration/energy drift too large 6.09315136008160 - 16.0551397541081 split increased to 2 itime 406736 - itsplit 1 - acceleration/energy drift too large 6.10829318400511 - 30.0463360999633 split increased to 2 itime 407121 - itsplit 1 - acceleration/energy drift too large 6.79774409551392 - 26.7507801989400 split increased to 2 itime 409603 - itsplit 1 - acceleration/energy drift too large 4.63909560024811 - 11.1537360813933 split increased to 2 itime 409648 - itsplit 1 -Velocities reset to random values, time 81999.80 - acceleration/energy drift too large 3.44189022432154 - 21.7710428922571 split increased to 2 itime 413946 - itsplit 1 - acceleration/energy drift too large 5.10165621132056 - 12.5489215229761 split increased to 2 itime 413975 - itsplit 1 - acceleration/energy drift too large 3.68775356786942 - 15.0518447274982 split increased to 2 itime 413976 - itsplit 1 - acceleration/energy drift too large 5.73712258860992 - 28.4695493296148 split increased to 2 itime 414140 - itsplit 1 - acceleration/energy drift too large 5.57709538150628 - 11.9589836077116 split increased to 2 itime 414583 - itsplit 1 - acceleration/energy drift too large 2.39252674362135 - 17.6382499065707 split increased to 2 itime 416651 - itsplit 1 - acceleration/energy drift too large 4.63784037850490 - 16.1308152674910 split increased to 2 itime 416711 - itsplit 1 - acceleration/energy drift too large 2.66129801062715 - 10.0309315599572 split increased to 2 itime 419592 - itsplit 1 - acceleration/energy drift too large 2.77020354478237 - 10.2650644471345 split increased to 2 itime 419919 - itsplit 1 -Velocities reset to random values, time 83999.80 - acceleration/energy drift too large 2.97696674649760 - 17.7250677071281 split increased to 2 itime 421250 - itsplit 1 - acceleration/energy drift too large 2.96875111277707 - 17.2227980858951 split increased to 2 itime 422059 - itsplit 1 - acceleration/energy drift too large 4.68122032429797 - 26.9812980480402 split increased to 2 itime 423154 - itsplit 1 - acceleration/energy drift too large 2.26424666114932 - 13.0007141827916 split increased to 2 itime 424789 - itsplit 1 - acceleration/energy drift too large 4.67513722974459 - 12.0557143057046 split increased to 2 itime 425202 - itsplit 1 - acceleration/energy drift too large 2.71592608059469 - 12.2888955798954 split increased to 2 itime 427298 - itsplit 1 - acceleration/energy drift too large 10.1089063652153 - 46.1714055530536 split increased to 2 itime 427584 - itsplit 1 - acceleration/energy drift too large 5.14945938779930 - 20.2003085866792 split increased to 2 itime 429063 - itsplit 1 -Velocities reset to random values, time 85999.80 - acceleration/energy drift too large 2.89783185551242 - 23.2076019551570 split increased to 2 itime 431683 - itsplit 1 - acceleration/energy drift too large 5.65681766975093 - 20.2744130535160 split increased to 2 itime 432934 - itsplit 1 - acceleration/energy drift too large 4.42669842749397 - 11.0745023704507 split increased to 2 itime 433314 - itsplit 1 - acceleration/energy drift too large 2.64300034012740 - 19.7197273095589 split increased to 2 itime 433909 - itsplit 1 - acceleration/energy drift too large 5.27669373346948 - 17.2535025548032 split increased to 2 itime 434027 - itsplit 1 - acceleration/energy drift too large 4.19082813980399 - 11.3353741850572 split increased to 2 itime 434266 - itsplit 1 - acceleration/energy drift too large 3.83123080852383 - 22.5494514024701 split increased to 2 itime 434268 - itsplit 1 - acceleration/energy drift too large 13.3843247843890 - 97.0198699757399 split increased to 2 itime 437216 - itsplit 1 - acceleration/energy drift too large 3.21453272257655 - 24.0262884531644 split increased to 2 itime 437643 - itsplit 1 - acceleration/energy drift too large 5.58309206386641 - 34.8731192386739 split increased to 2 itime 437865 - itsplit 1 - acceleration/energy drift too large 4.08927457417570 - 18.8614037483303 split increased to 2 itime 439344 - itsplit 1 -Velocities reset to random values, time 87999.80 - acceleration/energy drift too large 2.84092081062721 - 18.2818596292938 split increased to 2 itime 440902 - itsplit 1 - acceleration/energy drift too large 7.61378505729166 - 27.9273058029887 split increased to 2 itime 441207 - itsplit 1 - acceleration/energy drift too large 6.71741245272129 - 18.3666169032081 split increased to 2 itime 441498 - itsplit 1 - acceleration/energy drift too large 2.09797310899579 - 15.8538736910526 split increased to 2 itime 441964 - itsplit 1 - acceleration/energy drift too large 4.79259265862290 - 23.8624282961871 split increased to 2 itime 443290 - itsplit 1 - acceleration/energy drift too large 9.61283488733788 - 42.2861471824891 split increased to 2 itime 446254 - itsplit 1 - acceleration/energy drift too large 5.80010767319744 - 11.6594933889414 split increased to 2 itime 446677 - itsplit 1 - acceleration/energy drift too large 5.54363461747517 - 11.3470711278185 split increased to 2 itime 447740 - itsplit 1 -Velocities reset to random values, time 89999.80 - acceleration/energy drift too large 2.19411944625419 - 10.5867598635033 split increased to 2 itime 453246 - itsplit 1 - acceleration/energy drift too large 5.24153589803471 - 13.1606676254627 split increased to 2 itime 453846 - itsplit 1 - acceleration/energy drift too large 3.53813905744832 - 19.2476536725415 split increased to 2 itime 454556 - itsplit 1 - acceleration/energy drift too large 3.48911372254137 - 21.6847586376759 split increased to 2 itime 454927 - itsplit 1 - acceleration/energy drift too large 10.4056972241836 - 57.9255616918442 split increased to 2 itime 455339 - itsplit 1 - acceleration/energy drift too large 5.90589318946003 - 15.6300978326363 split increased to 2 itime 456330 - itsplit 1 - acceleration/energy drift too large 4.45985492448762 - 11.9203321288071 split increased to 2 itime 456530 - itsplit 1 - acceleration/energy drift too large 4.26928155884929 - 12.0138039899545 split increased to 2 itime 456841 - itsplit 1 - acceleration/energy drift too large 4.68747752629654 - 16.6195962770648 split increased to 2 itime 458999 - itsplit 1 - acceleration/energy drift too large 5.28483581931999 - 20.3142444413269 split increased to 2 itime 459546 - itsplit 1 - acceleration/energy drift too large 6.21508537208734 - 40.3172032563645 split increased to 2 itime 459736 - itsplit 1 -Velocities reset to random values, time 91999.80 - acceleration/energy drift too large 2.04425009165896 - 15.4407702813567 split increased to 2 itime 460271 - itsplit 1 - acceleration/energy drift too large 8.72646906074623 - 31.0150046007286 split increased to 2 itime 462796 - itsplit 1 - acceleration/energy drift too large 3.76270007579637 - 13.7473479513912 split increased to 2 itime 465030 - itsplit 1 - acceleration/energy drift too large 5.81215140118286 - 16.9247933799676 split increased to 2 itime 465151 - itsplit 1 - acceleration/energy drift too large 2.16165827062120 - 11.8896945460193 split increased to 2 itime 466342 - itsplit 1 - acceleration/energy drift too large 2.44206101459086 - 13.9903850053909 split increased to 2 itime 466870 - itsplit 1 - acceleration/energy drift too large 4.02120415915202 - 21.6859134970394 split increased to 2 itime 467898 - itsplit 1 - acceleration/energy drift too large 3.87168348522190 - 16.4798814083216 split increased to 2 itime 467943 - itsplit 1 - acceleration/energy drift too large 3.01339281786167 - 10.6156224334280 split increased to 2 itime 468434 - itsplit 1 - acceleration/energy drift too large 4.94584161337681 - 12.7515244987281 split increased to 2 itime 468441 - itsplit 1 - acceleration/energy drift too large 9.37809517237604 - 33.0826214426526 split increased to 2 itime 468589 - itsplit 1 - acceleration/energy drift too large 3.01413489471433 - 24.9640039243721 split increased to 2 itime 469009 - itsplit 1 -Velocities reset to random values, time 93999.80 - acceleration/energy drift too large 10.3896166341715 - 53.8415749834004 split increased to 2 itime 471685 - itsplit 1 - acceleration/energy drift too large 4.45448289851289 - 10.8729787504265 split increased to 2 itime 471820 - itsplit 1 - acceleration/energy drift too large 2.25622477190417 - 15.5567641243196 split increased to 2 itime 472338 - itsplit 1 - acceleration/energy drift too large 6.92195296793394 - 23.5797596205209 split increased to 2 itime 472831 - itsplit 1 - acceleration/energy drift too large 5.59436721052518 - 17.6959900514576 split increased to 2 itime 472991 - itsplit 1 - acceleration/energy drift too large 2.78698486538341 - 12.7112384526543 split increased to 2 itime 475631 - itsplit 1 - acceleration/energy drift too large 5.57423946814562 - 14.2960297707255 split increased to 2 itime 475870 - itsplit 1 - acceleration/energy drift too large 4.72454624800943 - 10.3231887148999 split increased to 2 itime 479609 - itsplit 1 - acceleration/energy drift too large 7.16693288846281 - 23.4992816951361 split increased to 2 itime 479896 - itsplit 1 -Velocities reset to random values, time 95999.80 - acceleration/energy drift too large 9.58994641667122 - 40.7844280188477 split increased to 2 itime 480049 - itsplit 1 - acceleration/energy drift too large 2.06188903875319 - 12.2895571958580 split increased to 2 itime 480050 - itsplit 1 - acceleration/energy drift too large 7.49742729929865 - 25.9150998948367 split increased to 2 itime 480670 - itsplit 1 - acceleration/energy drift too large 4.39415164043224 - 14.1851658298882 split increased to 2 itime 480921 - itsplit 1 - acceleration/energy drift too large 3.92127864719573 - 10.5919582119646 split increased to 2 itime 481710 - itsplit 1 - acceleration/energy drift too large 5.37594934608175 - 10.4078903723203 split increased to 2 itime 484531 - itsplit 1 - acceleration/energy drift too large 2.69899722065388 - 12.4817540714063 split increased to 2 itime 485014 - itsplit 1 - acceleration/energy drift too large 3.23076363681653 - 14.4085071140903 split increased to 2 itime 485430 - itsplit 1 - acceleration/energy drift too large 3.59014128046676 - 10.4310076618583 split increased to 2 itime 485633 - itsplit 1 - acceleration/energy drift too large 9.52306636646957 - 45.1706982129731 split increased to 2 itime 485752 - itsplit 1 - acceleration/energy drift too large 4.32984886380681 - 21.5592146709994 split increased to 2 itime 486544 - itsplit 1 -Velocities reset to random values, time 97999.80 - acceleration/energy drift too large 6.99897096133961 - 22.3465353698062 split increased to 2 itime 490836 - itsplit 1 - acceleration/energy drift too large 6.08294740363342 - 23.8878793681183 split increased to 2 itime 494465 - itsplit 1 - acceleration/energy drift too large 5.40740415215286 - 22.0534182303298 split increased to 2 itime 495178 - itsplit 1 - acceleration/energy drift too large 6.51972053879967 - 13.4453918384358 split increased to 2 itime 498272 - itsplit 1 - acceleration/energy drift too large 1.93706319042993 - 10.3690093699879 split increased to 2 itime 498903 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 206.769531250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.30000 10 -ACC 2 260.00000 0.20000 10 -ACC 3 270.00000 0.60000 10 -ACC 4 280.00000 0.80000 10 -ACC 5 290.00000 0.70000 10 -ACC 6 300.00000 0.90000 10 -ACC 7 310.00000 0.60000 10 -ACC 8 320.00000 0.50000 10 -ACC 9 330.00000 0.80000 10 -ACC 10 340.00000 0.70000 10 -ACC 11 350.00000 0.80000 10 -ACC 12 360.00000 0.80000 10 -ACC 13 370.00000 0.60000 10 -ACC 14 380.00000 1.00000 10 -ACC 15 390.00000 0.90000 10 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 2.73779437149400 - 13.7042452529319 split increased to 2 itime 502437 - itsplit 1 - acceleration/energy drift too large 8.92676375386783 - 34.3730580914860 split increased to 2 itime 505769 - itsplit 1 - acceleration/energy drift too large 3.17870217561276 - 13.2574384589638 split increased to 2 itime 506721 - itsplit 1 - acceleration/energy drift too large 5.45352126749485 - 11.1034727871275 split increased to 2 itime 507313 - itsplit 1 - acceleration/energy drift too large 4.77983446875819 - 16.4391412026538 split increased to 2 itime 507612 - itsplit 1 - acceleration/energy drift too large 5.22337562803196 - 15.4898404810955 split increased to 2 itime 509048 - itsplit 1 - acceleration/energy drift too large 5.73452479788637 - 13.9017423021263 split increased to 2 itime 509216 - itsplit 1 - acceleration/energy drift too large 3.01895127368496 - 10.7312036900092 split increased to 2 itime 509794 - itsplit 1 -Velocities reset to random values, time 101999.80 - acceleration/energy drift too large 4.24098171167066 - 13.8707299083046 split increased to 2 itime 510270 - itsplit 1 - acceleration/energy drift too large 3.58514130334633 - 13.5889827814111 split increased to 2 itime 510532 - itsplit 1 - acceleration/energy drift too large 4.61878397799056 - 24.8229884465746 split increased to 2 itime 511343 - itsplit 1 - acceleration/energy drift too large 13.2303902550074 - 81.6156018691102 split increased to 2 itime 511988 - itsplit 1 - acceleration/energy drift too large 3.94365997870155 - 13.7675694047874 split increased to 2 itime 512122 - itsplit 1 - acceleration/energy drift too large 10.5156904941394 - 33.4604926752452 split increased to 2 itime 512664 - itsplit 1 - acceleration/energy drift too large 6.18409968291872 - 17.1960113597582 split increased to 2 itime 513527 - itsplit 1 - acceleration/energy drift too large 2.68090931151968 - 11.2637218207440 split increased to 2 itime 515123 - itsplit 1 - acceleration/energy drift too large 4.80604846241625 - 14.0350195957669 split increased to 2 itime 515611 - itsplit 1 - acceleration/energy drift too large 4.66509978160827 - 15.8018652207700 split increased to 2 itime 516366 - itsplit 1 - acceleration/energy drift too large 4.59552571661929 - 14.8933253791265 split increased to 2 itime 517839 - itsplit 1 - acceleration/energy drift too large 8.09975270056622 - 30.9755867545556 split increased to 2 itime 518672 - itsplit 1 - acceleration/energy drift too large 10.3978015559707 - 52.4503095829216 split increased to 2 itime 519283 - itsplit 1 - acceleration/energy drift too large 7.09341611400089 - 16.0403702332936 split increased to 2 itime 519923 - itsplit 1 -Velocities reset to random values, time 103999.80 - acceleration/energy drift too large 2.39647937906399 - 14.8000252997061 split increased to 2 itime 520034 - itsplit 1 - acceleration/energy drift too large 4.13324535479762 - 12.4242500132600 split increased to 2 itime 520238 - itsplit 1 - acceleration/energy drift too large 4.29368500932871 - 17.9139191035096 split increased to 2 itime 521292 - itsplit 1 - acceleration/energy drift too large 3.40288322546732 - 11.1699337249036 split increased to 2 itime 521941 - itsplit 1 - acceleration/energy drift too large 5.86127208064540 - 21.5475122168981 split increased to 2 itime 523007 - itsplit 1 - acceleration/energy drift too large 6.48003821181801 - 12.4616890128783 split increased to 2 itime 523235 - itsplit 1 - acceleration/energy drift too large 4.26770150397311 - 10.4731894279542 split increased to 2 itime 523372 - itsplit 1 - acceleration/energy drift too large 3.57543545320117 - 11.0745750833288 split increased to 2 itime 524193 - itsplit 1 - acceleration/energy drift too large 2.15091910476234 - 11.1362747835414 split increased to 2 itime 524270 - itsplit 1 - acceleration/energy drift too large 2.92315785523942 - 15.4141166957378 split increased to 2 itime 525376 - itsplit 1 - acceleration/energy drift too large 2.86526795238280 - 10.9832820574567 split increased to 2 itime 525708 - itsplit 1 - acceleration/energy drift too large 4.27820140216715 - 22.1539414461780 split increased to 2 itime 525709 - itsplit 1 - acceleration/energy drift too large 0.973987471568014 - 10.2739248935335 split increased to 2 itime 525741 - itsplit 1 - acceleration/energy drift too large 3.47307217571836 - 10.1972649570678 split increased to 2 itime 525752 - itsplit 1 - acceleration/energy drift too large 3.02448643736156 - 13.8157094429412 split increased to 2 itime 525915 - itsplit 1 - acceleration/energy drift too large 2.77223477219073 - 21.0148696987104 split increased to 2 itime 525916 - itsplit 1 - acceleration/energy drift too large 6.02273308155385 - 13.0049229654569 split increased to 2 itime 526051 - itsplit 1 - acceleration/energy drift too large 4.33031213551804 - 11.6584020723687 split increased to 2 itime 526405 - itsplit 1 - acceleration/energy drift too large 2.89987660969666 - 10.2115294208513 split increased to 2 itime 526791 - itsplit 1 - acceleration/energy drift too large 5.52372885536780 - 13.5535612140281 split increased to 2 itime 528993 - itsplit 1 -Velocities reset to random values, time 105999.80 - acceleration/energy drift too large 3.70275636200919 - 13.4710861934146 split increased to 2 itime 530474 - itsplit 1 - acceleration/energy drift too large 2.41571166696613 - 12.4602175693832 split increased to 2 itime 530858 - itsplit 1 - acceleration/energy drift too large 2.68349680397989 - 12.1152426457625 split increased to 2 itime 531249 - itsplit 1 - acceleration/energy drift too large 8.77758438657475 - 37.8439925956811 split increased to 2 itime 533008 - itsplit 1 - acceleration/energy drift too large 6.89339877829263 - 21.7218260282651 split increased to 2 itime 533631 - itsplit 1 - acceleration/energy drift too large 3.27003317336367 - 11.2969528184949 split increased to 2 itime 533632 - itsplit 1 - acceleration/energy drift too large 3.21117952990719 - 15.9270185873155 split increased to 2 itime 534114 - itsplit 1 - acceleration/energy drift too large 4.11978610302706 - 10.2979167192968 split increased to 2 itime 535361 - itsplit 1 - acceleration/energy drift too large 4.67166826625491 - 14.8946478841010 split increased to 2 itime 536759 - itsplit 1 - acceleration/energy drift too large 5.58771635661948 - 13.4983520798147 split increased to 2 itime 538072 - itsplit 1 - acceleration/energy drift too large 5.67939528348656 - 14.7626563059495 split increased to 2 itime 538922 - itsplit 1 - acceleration/energy drift too large 3.67716290810597 - 10.4469947285147 split increased to 2 itime 539096 - itsplit 1 -Velocities reset to random values, time 107999.80 - acceleration/energy drift too large 5.98249217089775 - 16.2681936870645 split increased to 2 itime 540086 - itsplit 1 - acceleration/energy drift too large 4.77919757657508 - 20.8551686810403 split increased to 2 itime 540115 - itsplit 1 - acceleration/energy drift too large 2.32227318681514 - 10.7568571871876 split increased to 2 itime 540346 - itsplit 1 - acceleration/energy drift too large 9.07865693339212 - 43.1400048375336 split increased to 2 itime 540569 - itsplit 1 - acceleration/energy drift too large 4.47200704294252 - 12.6234219067852 split increased to 2 itime 540607 - itsplit 1 - acceleration/energy drift too large 6.28151566451018 - 28.0760975183786 split increased to 2 itime 541808 - itsplit 1 - acceleration/energy drift too large 5.24540037412473 - 17.8347197786324 split increased to 2 itime 541812 - itsplit 1 - acceleration/energy drift too large 2.96884080837995 - 18.6125200481597 split increased to 2 itime 542954 - itsplit 1 - acceleration/energy drift too large 3.55964969473170 - 10.6880795424455 split increased to 2 itime 543072 - itsplit 1 - acceleration/energy drift too large 7.22762546435958 - 19.5068981460213 split increased to 2 itime 544650 - itsplit 1 - acceleration/energy drift too large 4.73231833786203 - 11.3983392091166 split increased to 2 itime 546478 - itsplit 1 - acceleration/energy drift too large 7.18463896191423 - 22.9634768465345 split increased to 2 itime 548340 - itsplit 1 - acceleration/energy drift too large 8.32539664982766 - 31.3709421649855 split increased to 2 itime 548949 - itsplit 1 -Velocities reset to random values, time 109999.80 - acceleration/energy drift too large 2.26466889492993 - 14.7346518116248 split increased to 2 itime 550130 - itsplit 1 - acceleration/energy drift too large 2.17718572580954 - 10.7152320023957 split increased to 2 itime 550305 - itsplit 1 - acceleration/energy drift too large 5.66823796957432 - 24.1623378667029 split increased to 2 itime 552142 - itsplit 1 - acceleration/energy drift too large 4.72338143136115 - 18.0162489470414 split increased to 2 itime 555455 - itsplit 1 - acceleration/energy drift too large 1.21814115993528 - 10.6557817486501 split increased to 2 itime 555456 - itsplit 1 - acceleration/energy drift too large 4.71873874217820 - 12.3045997542898 split increased to 2 itime 556735 - itsplit 1 - acceleration/energy drift too large 2.81864181280901 - 10.7578415287717 split increased to 2 itime 557254 - itsplit 1 - acceleration/energy drift too large 5.38880875585498 - 10.9436705870048 split increased to 2 itime 558322 - itsplit 1 - acceleration/energy drift too large 5.25018694787945 - 16.1244969217503 split increased to 2 itime 558825 - itsplit 1 - acceleration/energy drift too large 3.51199583606620 - 22.0186433413395 split increased to 2 itime 559533 - itsplit 1 -Velocities reset to random values, time 111999.80 - acceleration/energy drift too large 4.77525032659885 - 17.3570393117425 split increased to 2 itime 560152 - itsplit 1 - acceleration/energy drift too large 4.52364989727569 - 25.7705556381578 split increased to 2 itime 560454 - itsplit 1 - acceleration/energy drift too large 3.82043543989368 - 32.6071138534380 split increased to 2 itime 560856 - itsplit 1 - acceleration/energy drift too large 7.07007806179116 - 34.6319487991988 split increased to 2 itime 560882 - itsplit 1 - acceleration/energy drift too large 5.07201300847438 - 11.5321401734334 split increased to 2 itime 560972 - itsplit 1 - acceleration/energy drift too large 9.41746917352430 - 42.4261388221302 split increased to 2 itime 561044 - itsplit 1 - acceleration/energy drift too large 2.45719993108579 - 18.2177606644448 split increased to 2 itime 561045 - itsplit 1 - acceleration/energy drift too large 4.11245820046070 - 15.0806991924647 split increased to 2 itime 562198 - itsplit 1 - acceleration/energy drift too large 4.38648055271156 - 17.9415976419972 split increased to 2 itime 562861 - itsplit 1 - acceleration/energy drift too large 4.56956996152755 - 12.8363047721838 split increased to 2 itime 563277 - itsplit 1 - acceleration/energy drift too large 5.68343818585799 - 13.7260979365542 split increased to 2 itime 563331 - itsplit 1 - acceleration/energy drift too large 4.53254443278119 - 16.2112364416784 split increased to 2 itime 564928 - itsplit 1 - acceleration/energy drift too large 4.65429783387595 - 19.7944729571123 split increased to 2 itime 565795 - itsplit 1 - acceleration/energy drift too large 5.39440195026612 - 28.4885176569247 split increased to 2 itime 566161 - itsplit 1 - acceleration/energy drift too large 10.6183688712963 - 43.2355563358334 split increased to 2 itime 566444 - itsplit 1 - acceleration/energy drift too large 5.08037841573996 - 13.3624995456930 split increased to 2 itime 567423 - itsplit 1 - acceleration/energy drift too large 3.45423612561341 - 23.1607365253115 split increased to 2 itime 567900 - itsplit 1 - acceleration/energy drift too large 3.67477965825423 - 16.4053479040359 split increased to 2 itime 567961 - itsplit 1 - acceleration/energy drift too large 6.92070055837482 - 13.1209837779539 split increased to 2 itime 568164 - itsplit 1 - acceleration/energy drift too large 1.99306230078888 - 11.1972243208649 split increased to 2 itime 568857 - itsplit 1 - acceleration/energy drift too large 2.60812848850784 - 11.0977367348434 split increased to 2 itime 569587 - itsplit 1 -Velocities reset to random values, time 113999.80 - acceleration/energy drift too large 6.28172894596124 - 11.2712082102487 split increased to 2 itime 570005 - itsplit 1 - acceleration/energy drift too large 4.13233596187048 - 19.1027698226643 split increased to 2 itime 572060 - itsplit 1 - acceleration/energy drift too large 5.07142743836596 - 10.0105242034786 split increased to 2 itime 576537 - itsplit 1 - acceleration/energy drift too large 4.78234998724306 - 28.3637842214095 split increased to 2 itime 576766 - itsplit 1 - acceleration/energy drift too large 7.85647226617631 - 33.9096284304355 split increased to 2 itime 577827 - itsplit 1 - acceleration/energy drift too large 12.1547666968091 - 61.5552743439312 split increased to 2 itime 578165 - itsplit 1 - acceleration/energy drift too large 5.60545467241018 - 12.8911474229217 split increased to 2 itime 578294 - itsplit 1 - acceleration/energy drift too large 5.28724211735095 - 15.0235032714999 split increased to 2 itime 579476 - itsplit 1 -Velocities reset to random values, time 115999.80 - acceleration/energy drift too large 4.92922965632018 - 11.8603665701726 split increased to 2 itime 580181 - itsplit 1 - acceleration/energy drift too large 4.46550576324055 - 21.4281685054746 split increased to 2 itime 580330 - itsplit 1 - acceleration/energy drift too large 9.76432722024679 - 41.8692898231217 split increased to 2 itime 583975 - itsplit 1 - acceleration/energy drift too large 6.13619205016591 - 23.5295855051616 split increased to 2 itime 584053 - itsplit 1 - acceleration/energy drift too large 5.18273644482176 - 10.5043036926326 split increased to 2 itime 584058 - itsplit 1 - acceleration/energy drift too large 5.93598969960208 - 27.4274710032168 split increased to 2 itime 584505 - itsplit 1 - acceleration/energy drift too large 5.53944690650803 - 23.2831330385874 split increased to 2 itime 585031 - itsplit 1 - acceleration/energy drift too large 4.93526147090713 - 28.6609024456121 split increased to 2 itime 585720 - itsplit 1 - acceleration/energy drift too large 7.49020620161100 - 11.1566603817866 split increased to 2 itime 586060 - itsplit 1 - acceleration/energy drift too large 8.51949685575566 - 23.9195135922850 split increased to 2 itime 586207 - itsplit 1 - acceleration/energy drift too large 6.72631274834742 - 18.0245772265330 split increased to 2 itime 586255 - itsplit 1 - acceleration/energy drift too large 10.9772059466190 - 52.3850210891664 split increased to 2 itime 586271 - itsplit 1 - acceleration/energy drift too large 3.48170788648421 - 21.2732599466495 split increased to 2 itime 588402 - itsplit 1 - acceleration/energy drift too large 4.66058414765870 - 25.6568673378139 split increased to 2 itime 589444 - itsplit 1 - acceleration/energy drift too large 5.89327729894395 - 12.2381292016813 split increased to 2 itime 589560 - itsplit 1 -Velocities reset to random values, time 117999.80 - acceleration/energy drift too large 3.00030800947840 - 18.9623731678106 split increased to 2 itime 591034 - itsplit 1 - acceleration/energy drift too large 4.70606209721646 - 15.4517098276840 split increased to 2 itime 591331 - itsplit 1 - acceleration/energy drift too large 3.27422476910192 - 12.9785460637501 split increased to 2 itime 591332 - itsplit 1 - acceleration/energy drift too large 5.31096362913954 - 11.8983323477478 split increased to 2 itime 591978 - itsplit 1 - acceleration/energy drift too large 4.80816018632338 - 22.8806385435214 split increased to 2 itime 593075 - itsplit 1 - acceleration/energy drift too large 4.94943194016466 - 28.8570977704755 split increased to 2 itime 598368 - itsplit 1 - acceleration/energy drift too large 4.84183126113497 - 25.7807680143686 split increased to 2 itime 598458 - itsplit 1 - acceleration/energy drift too large 7.74343932153576 - 24.0554717752143 split increased to 2 itime 599415 - itsplit 1 - acceleration/energy drift too large 5.97341098091524 - 48.7993556690080 split increased to 2 itime 599443 - itsplit 1 - acceleration/energy drift too large 1.37476309967977 - 10.2693332351367 split increased to 4 itime 599443 - itsplit 2 -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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 248.367187500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.41667 12 -ACC 2 260.00000 0.16667 12 -ACC 3 270.00000 0.66667 12 -ACC 4 280.00000 0.75000 12 -ACC 5 290.00000 0.66667 12 -ACC 6 300.00000 0.83333 12 -ACC 7 310.00000 0.66667 12 -ACC 8 320.00000 0.50000 12 -ACC 9 330.00000 0.75000 12 -ACC 10 340.00000 0.58333 12 -ACC 11 350.00000 0.83333 12 -ACC 12 360.00000 0.83333 12 -ACC 13 370.00000 0.66667 12 -ACC 14 380.00000 1.00000 12 -ACC 15 390.00000 0.91667 12 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 6.25754695601952 - 16.0138492056977 split increased to 2 itime 600975 - itsplit 1 - acceleration/energy drift too large 3.25174991181445 - 12.0550990148146 split increased to 2 itime 600992 - itsplit 1 - acceleration/energy drift too large 12.3319863554273 - 71.6417017996117 split increased to 2 itime 601216 - itsplit 1 - acceleration/energy drift too large 6.25151631607253 - 21.8765548204327 split increased to 2 itime 602298 - itsplit 1 - acceleration/energy drift too large 8.63609835663977 - 36.3026138271237 split increased to 2 itime 603041 - itsplit 1 - acceleration/energy drift too large 8.60251448226929 - 34.3979732941485 split increased to 2 itime 603163 - itsplit 1 - acceleration/energy drift too large 4.95134287218677 - 14.7499243340670 split increased to 2 itime 604436 - itsplit 1 - acceleration/energy drift too large 2.28267096421602 - 13.7541501907709 split increased to 2 itime 604998 - itsplit 1 - acceleration/energy drift too large 7.83944263263716 - 28.0577344302289 split increased to 2 itime 605000 - itsplit 1 - acceleration/energy drift too large 6.62004344972939 - 50.7128989712119 split increased to 2 itime 605202 - itsplit 1 - acceleration/energy drift too large 1.66239150994189 - 12.2246505708942 split increased to 4 itime 605202 - itsplit 2 - acceleration/energy drift too large 4.46922322511910 - 26.4172622085791 split increased to 2 itime 605903 - itsplit 1 - acceleration/energy drift too large 3.56815604225865 - 34.7819824336585 split increased to 2 itime 605907 - itsplit 1 - acceleration/energy drift too large 4.34038675391365 - 22.9625423136930 split increased to 2 itime 605908 - itsplit 1 - acceleration/energy drift too large 5.12439612206967 - 12.8560558237277 split increased to 2 itime 605983 - itsplit 1 - acceleration/energy drift too large 10.2070435174598 - 53.0745108984771 split increased to 2 itime 606191 - itsplit 1 - acceleration/energy drift too large 2.49345997190288 - 12.9109411539299 split increased to 4 itime 606191 - itsplit 2 - acceleration/energy drift too large 3.57573247638144 - 13.3291307634903 split increased to 2 itime 606440 - itsplit 1 - acceleration/energy drift too large 4.25532031284735 - 11.7143305137870 split increased to 2 itime 607540 - itsplit 1 - acceleration/energy drift too large 4.76461993962858 - 28.5691397689605 split increased to 2 itime 607562 - itsplit 1 - acceleration/energy drift too large 3.85460790591855 - 16.2444585238539 split increased to 2 itime 607590 - itsplit 1 - acceleration/energy drift too large 3.64765651925315 - 10.7113929610203 split increased to 2 itime 607755 - itsplit 1 - acceleration/energy drift too large 6.21296939623000 - 30.0296721727243 split increased to 2 itime 608048 - itsplit 1 - acceleration/energy drift too large 2.48037796460787 - 11.7610928969634 split increased to 2 itime 608086 - itsplit 1 - acceleration/energy drift too large 2.78709775318731 - 10.4327571196836 split increased to 2 itime 608221 - itsplit 1 - acceleration/energy drift too large 4.28793301306952 - 13.2853518882747 split increased to 2 itime 608480 - itsplit 1 - acceleration/energy drift too large 7.34175924172900 - 23.8992907548958 split increased to 2 itime 609591 - itsplit 1 - acceleration/energy drift too large 2.35604254849620 - 13.6989367907869 split increased to 2 itime 609804 - itsplit 1 -Velocities reset to random values, time 121999.80 - acceleration/energy drift too large 2.23073242682005 - 13.2884722954553 split increased to 2 itime 610143 - itsplit 1 - acceleration/energy drift too large 4.60247782431103 - 15.1902279665381 split increased to 2 itime 611002 - itsplit 1 - acceleration/energy drift too large 1.89120048049976 - 12.6818570236140 split increased to 2 itime 611003 - itsplit 1 - acceleration/energy drift too large 3.73325672849185 - 22.3064888639184 split increased to 2 itime 611807 - itsplit 1 - acceleration/energy drift too large 8.35585347043471 - 34.7076259246126 split increased to 2 itime 612000 - itsplit 1 - acceleration/energy drift too large 1.38971879403589 - 11.7651402071369 split increased to 2 itime 612001 - itsplit 1 - acceleration/energy drift too large 2.78978626180830 - 19.3385754660593 split increased to 2 itime 612857 - itsplit 1 - acceleration/energy drift too large 10.5728475675563 - 54.8655375689583 split increased to 2 itime 613125 - itsplit 1 - acceleration/energy drift too large 5.78335799316959 - 15.2599184361043 split increased to 2 itime 613661 - itsplit 1 - acceleration/energy drift too large 6.81465661008858 - 17.2129199407860 split increased to 2 itime 614402 - itsplit 1 - acceleration/energy drift too large 6.45535852359543 - 12.4561185889454 split increased to 2 itime 614448 - itsplit 1 - acceleration/energy drift too large 4.29347696641623 - 12.6176394806597 split increased to 2 itime 614525 - itsplit 1 - acceleration/energy drift too large 5.85673512317867 - 12.3331535839340 split increased to 2 itime 615027 - itsplit 1 - acceleration/energy drift too large 9.37493821680777 - 18.2143744448797 split increased to 2 itime 615028 - itsplit 1 - acceleration/energy drift too large 10.3102338783809 - 53.7544533773782 split increased to 2 itime 615037 - itsplit 1 - acceleration/energy drift too large 9.16679508179453 - 39.2153933201181 split increased to 2 itime 615795 - itsplit 1 - acceleration/energy drift too large 3.78382215052233 - 31.9648666740243 split increased to 2 itime 616217 - itsplit 1 - acceleration/energy drift too large 15.4752934626938 - 69.3784821315056 split increased to 2 itime 617539 - itsplit 1 - acceleration/energy drift too large 3.16679187772658 - 10.8469354081524 split increased to 2 itime 617795 - itsplit 1 - acceleration/energy drift too large 4.26131033939983 - 19.5691117336311 split increased to 2 itime 617938 - itsplit 1 - acceleration/energy drift too large 6.27560260663197 - 10.5131592949516 split increased to 2 itime 618323 - itsplit 1 - acceleration/energy drift too large 5.74578890944388 - 22.3583387751031 split increased to 2 itime 618521 - itsplit 1 - acceleration/energy drift too large 7.00726666413875 - 24.1058400897520 split increased to 2 itime 618596 - itsplit 1 - acceleration/energy drift too large 17.7138168462027 - 101.247922258645 split increased to 2 itime 618668 - itsplit 1 - acceleration/energy drift too large 4.55320871021421 - 26.9304761145780 split increased to 4 itime 618668 - itsplit 2 - acceleration/energy drift too large 3.61468688004105 - 12.2901039955406 split increased to 2 itime 619019 - itsplit 1 - acceleration/energy drift too large 11.8535324647124 - 67.9230414874380 split increased to 2 itime 619052 - itsplit 1 - acceleration/energy drift too large 2.82890558233372 - 16.0632128021099 split increased to 4 itime 619052 - itsplit 2 - acceleration/energy drift too large 5.24726174362651 - 19.3357497549723 split increased to 2 itime 619445 - itsplit 1 - acceleration/energy drift too large 7.40759773403780 - 16.1497113697539 split increased to 2 itime 619940 - itsplit 1 -Velocities reset to random values, time 123999.80 - acceleration/energy drift too large 4.61281068663170 - 13.3610025264939 split increased to 2 itime 620002 - itsplit 1 - acceleration/energy drift too large 7.34373576827458 - 14.8394865742088 split increased to 2 itime 620586 - itsplit 1 - acceleration/energy drift too large 2.71735752984788 - 25.0945308135358 split increased to 2 itime 621783 - itsplit 1 - acceleration/energy drift too large 2.58777998840925 - 11.4619099291705 split increased to 2 itime 622120 - itsplit 1 - acceleration/energy drift too large 6.55602809534122 - 34.2219751637132 split increased to 2 itime 622167 - itsplit 1 - acceleration/energy drift too large 5.04860873994601 - 16.8609309840067 split increased to 2 itime 623443 - itsplit 1 - acceleration/energy drift too large 10.0064370227291 - 45.2458059724488 split increased to 2 itime 623680 - itsplit 1 - acceleration/energy drift too large 2.15901251155502 - 10.6571525717496 split increased to 2 itime 623791 - itsplit 1 - acceleration/energy drift too large 4.27762630948463 - 14.5709551524407 split increased to 2 itime 623793 - itsplit 1 - acceleration/energy drift too large 4.58889291725837 - 14.2957309506940 split increased to 2 itime 623970 - itsplit 1 - acceleration/energy drift too large 5.26103380848589 - 10.6162014271031 split increased to 2 itime 624188 - itsplit 1 - acceleration/energy drift too large 2.92413424083488 - 14.6043235682637 split increased to 2 itime 625715 - itsplit 1 - acceleration/energy drift too large 5.05806167116464 - 18.2217928754235 split increased to 2 itime 625990 - itsplit 1 - acceleration/energy drift too large 4.98250238317497 - 11.7229564869578 split increased to 2 itime 626303 - itsplit 1 - acceleration/energy drift too large 4.74658966537367 - 10.9677800534330 split increased to 2 itime 627881 - itsplit 1 - acceleration/energy drift too large 8.68585246123989 - 22.4625026217366 split increased to 2 itime 628038 - itsplit 1 - acceleration/energy drift too large 6.13159924740396 - 15.5249058036236 split increased to 2 itime 628482 - itsplit 1 - acceleration/energy drift too large 15.5992483537993 - 77.7324895343476 split increased to 2 itime 628669 - itsplit 1 - acceleration/energy drift too large 8.26938046478706 - 31.0927882180708 split increased to 2 itime 628767 - itsplit 1 - acceleration/energy drift too large 4.50418472045375 - 23.4801428375969 split increased to 2 itime 629607 - itsplit 1 - acceleration/energy drift too large 3.41999600473549 - 13.7792186998930 split increased to 2 itime 629715 - itsplit 1 -Velocities reset to random values, time 125999.80 - acceleration/energy drift too large 5.03449400802504 - 28.7422167096999 split increased to 2 itime 631056 - itsplit 1 - acceleration/energy drift too large 5.57155139157944 - 21.9129303963323 split increased to 2 itime 631893 - itsplit 1 - acceleration/energy drift too large 4.39099602346958 - 12.2343994016366 split increased to 2 itime 632023 - itsplit 1 - acceleration/energy drift too large 12.4693925353863 - 63.6582093229182 split increased to 2 itime 632121 - itsplit 1 - acceleration/energy drift too large 4.67203082448706 - 14.2071918329760 split increased to 2 itime 632191 - itsplit 1 - acceleration/energy drift too large 4.59910855946983 - 21.0772021116032 split increased to 2 itime 632375 - itsplit 1 - acceleration/energy drift too large 3.22145382098193 - 17.7117307941751 split increased to 2 itime 632509 - itsplit 1 - acceleration/energy drift too large 3.08755073441423 - 12.7826819184458 split increased to 2 itime 633356 - itsplit 1 - acceleration/energy drift too large 6.66042233571607 - 26.2620896744813 split increased to 2 itime 633626 - itsplit 1 - acceleration/energy drift too large 3.97185444107807 - 23.6478393886705 split increased to 2 itime 633903 - itsplit 1 - acceleration/energy drift too large 5.77241667580570 - 17.1748855819711 split increased to 2 itime 633949 - itsplit 1 - acceleration/energy drift too large 4.64482397370444 - 19.8304872303560 split increased to 2 itime 634704 - itsplit 1 - acceleration/energy drift too large 3.68931892751294 - 12.0639327743879 split increased to 2 itime 634809 - itsplit 1 - acceleration/energy drift too large 14.6035450979379 - 77.5595625943338 split increased to 2 itime 634956 - itsplit 1 - acceleration/energy drift too large 2.76654006098027 - 12.2562888872987 split increased to 4 itime 634956 - itsplit 2 - acceleration/energy drift too large 10.4973631985309 - 50.4338624550633 split increased to 2 itime 635596 - itsplit 1 - acceleration/energy drift too large 2.65927462498442 - 13.2725300250988 split increased to 4 itime 635596 - itsplit 2 - acceleration/energy drift too large 16.9345762685632 - 80.3946911566731 split increased to 2 itime 636196 - itsplit 1 - acceleration/energy drift too large 3.52277443468522 - 14.5400653761354 split increased to 4 itime 636196 - itsplit 2 - acceleration/energy drift too large 9.47748468759106 - 40.4111345876325 split increased to 2 itime 636822 - itsplit 1 - acceleration/energy drift too large 2.39681730586056 - 10.2977279545475 split increased to 4 itime 636822 - itsplit 2 - acceleration/energy drift too large 6.03028562793473 - 31.2746718014368 split increased to 2 itime 636975 - itsplit 1 - acceleration/energy drift too large 3.40481718430390 - 22.8278404282965 split increased to 2 itime 638790 - itsplit 1 - acceleration/energy drift too large 6.73002467562677 - 11.9141295367997 split increased to 2 itime 638987 - itsplit 1 -Velocities reset to random values, time 127999.80 - acceleration/energy drift too large 3.98175252438783 - 10.2917524815949 split increased to 2 itime 640019 - itsplit 1 - acceleration/energy drift too large 6.79757148910487 - 13.8348662532623 split increased to 2 itime 640231 - itsplit 1 - acceleration/energy drift too large 8.00915343075990 - 22.0738465078218 split increased to 2 itime 640277 - itsplit 1 - acceleration/energy drift too large 3.91266132812530 - 11.9369064925071 split increased to 2 itime 640296 - itsplit 1 - acceleration/energy drift too large 3.22851326933295 - 10.3607228423339 split increased to 2 itime 640300 - itsplit 1 - acceleration/energy drift too large 5.73429033103735 - 12.4491087336185 split increased to 2 itime 640471 - itsplit 1 - acceleration/energy drift too large 6.11086242511048 - 24.9213039169619 split increased to 2 itime 640631 - itsplit 1 - acceleration/energy drift too large 7.22598447497305 - 16.5604493187080 split increased to 2 itime 640681 - itsplit 1 - acceleration/energy drift too large 14.1894928413524 - 62.7618145737475 split increased to 2 itime 640962 - itsplit 1 - acceleration/energy drift too large 3.62329406771329 - 16.0700551189854 split increased to 4 itime 640962 - itsplit 2 - acceleration/energy drift too large 3.42122869387669 - 11.2231233514544 split increased to 2 itime 641041 - itsplit 1 - acceleration/energy drift too large 3.00276085415953 - 21.1159239383801 split increased to 2 itime 641353 - itsplit 1 - acceleration/energy drift too large 2.99971789979545 - 13.2195348311053 split increased to 2 itime 641357 - itsplit 1 - acceleration/energy drift too large 6.24077546962863 - 25.1056089413894 split increased to 2 itime 642481 - itsplit 1 - acceleration/energy drift too large 3.67728639548230 - 16.7744147609823 split increased to 2 itime 642633 - itsplit 1 - acceleration/energy drift too large 4.37370556165024 - 10.4741172758471 split increased to 2 itime 642644 - itsplit 1 - acceleration/energy drift too large 1.55725923554902 - 13.6925817338256 split increased to 2 itime 643488 - itsplit 1 - acceleration/energy drift too large 2.86169899824971 - 12.2327401660200 split increased to 2 itime 643586 - itsplit 1 - acceleration/energy drift too large 11.3785494097924 - 60.0756999535705 split increased to 2 itime 645678 - itsplit 1 - acceleration/energy drift too large 2.49108326243160 - 12.1734851098433 split increased to 4 itime 645678 - itsplit 2 - acceleration/energy drift too large 4.74749423461805 - 12.8307181304668 split increased to 2 itime 647087 - itsplit 1 - acceleration/energy drift too large 5.58180536363731 - 16.6679035142346 split increased to 2 itime 647593 - itsplit 1 - acceleration/energy drift too large 17.1724466865508 - 113.567449114696 split increased to 2 itime 649068 - itsplit 1 - acceleration/energy drift too large 2.91463226374264 - 18.8877731971016 split increased to 4 itime 649068 - itsplit 1 - acceleration/energy drift too large 9.73044598716956 - 53.6852826646586 split increased to 2 itime 649667 - itsplit 1 - acceleration/energy drift too large 5.99619247055488 - 23.7624336633405 split increased to 2 itime 649999 - itsplit 1 -Velocities reset to random values, time 129999.80 - acceleration/energy drift too large 4.62535878963817 - 27.4696798603177 split increased to 2 itime 650344 - itsplit 1 - acceleration/energy drift too large 3.73293135178210 - 27.5178361182993 split increased to 2 itime 650978 - itsplit 1 - acceleration/energy drift too large 5.34322696411000 - 32.4767098829050 split increased to 2 itime 652742 - itsplit 1 - acceleration/energy drift too large 3.12061448278396 - 20.1713319381800 split increased to 2 itime 656414 - itsplit 1 - acceleration/energy drift too large 10.4783122146943 - 48.9719079925684 split increased to 2 itime 657555 - itsplit 1 - acceleration/energy drift too large 2.41371230094004 - 14.5809220120447 split increased to 2 itime 659872 - itsplit 1 -Velocities reset to random values, time 131999.80 - acceleration/energy drift too large 4.78850153589871 - 13.0931366521131 split increased to 2 itime 660723 - itsplit 1 - acceleration/energy drift too large 9.66072181704057 - 44.7055256230949 split increased to 2 itime 660909 - itsplit 1 - acceleration/energy drift too large 6.28298310165240 - 25.8316018068304 split increased to 2 itime 662105 - itsplit 1 - acceleration/energy drift too large 4.61032849705654 - 22.0150139035228 split increased to 2 itime 663230 - itsplit 1 - acceleration/energy drift too large 6.00982697522521 - 16.7808143561205 split increased to 2 itime 665126 - itsplit 1 - acceleration/energy drift too large 4.29761659187874 - 13.8389430916353 split increased to 2 itime 665427 - itsplit 1 - acceleration/energy drift too large 4.49294367021075 - 10.0015674199440 split increased to 2 itime 665478 - itsplit 1 - acceleration/energy drift too large 3.82219634840162 - 10.4916655336026 split increased to 2 itime 668130 - itsplit 1 - acceleration/energy drift too large 5.96094732042994 - 17.7703967803927 split increased to 2 itime 668261 - itsplit 1 - acceleration/energy drift too large 4.89829468611348 - 12.0538031415534 split increased to 2 itime 668336 - itsplit 1 - acceleration/energy drift too large 12.1335050769766 - 64.3482700132136 split increased to 2 itime 668445 - itsplit 1 - acceleration/energy drift too large 4.02320339839840 - 14.8937021816675 split increased to 2 itime 669040 - itsplit 1 - acceleration/energy drift too large 4.37223349949132 - 17.1658710500645 split increased to 2 itime 669860 - itsplit 1 -Velocities reset to random values, time 133999.80 - acceleration/energy drift too large 4.39898780391572 - 19.4765180536983 split increased to 2 itime 670481 - itsplit 1 - acceleration/energy drift too large 4.04788139707366 - 10.6701854910575 split increased to 2 itime 674226 - itsplit 1 - acceleration/energy drift too large 4.24798732802235 - 25.6638290593318 split increased to 2 itime 674771 - itsplit 1 - acceleration/energy drift too large 4.32785464484765 - 13.3743245923795 split increased to 2 itime 675004 - itsplit 1 - acceleration/energy drift too large 6.01749921922012 - 31.1557172474781 split increased to 2 itime 675048 - itsplit 1 - acceleration/energy drift too large 5.07111953847073 - 21.4290652104006 split increased to 2 itime 675391 - itsplit 1 - acceleration/energy drift too large 5.12391341884474 - 10.2864342656937 split increased to 2 itime 675607 - itsplit 1 - acceleration/energy drift too large 5.50944853554163 - 31.2879529447634 split increased to 2 itime 676330 - itsplit 1 - acceleration/energy drift too large 6.48040329681869 - 32.8386781768475 split increased to 2 itime 676420 - itsplit 1 - acceleration/energy drift too large 3.10262433842975 - 10.6509109753339 split increased to 2 itime 676898 - itsplit 1 - acceleration/energy drift too large 10.8623951163489 - 69.5898491294610 split increased to 2 itime 678300 - itsplit 1 - acceleration/energy drift too large 2.52441412857642 - 12.9910731840389 split increased to 4 itime 678300 - itsplit 1 - acceleration/energy drift too large 6.52804814000305 - 41.9147165499755 split increased to 2 itime 679552 - itsplit 1 - acceleration/energy drift too large 5.40281236555388 - 19.2514326680344 split increased to 2 itime 679567 - itsplit 1 - acceleration/energy drift too large 7.44131593506286 - 41.6093859695981 split increased to 2 itime 679651 - itsplit 1 - acceleration/energy drift too large 5.90304691180671 - 32.8391081927771 split increased to 2 itime 679674 - itsplit 1 - acceleration/energy drift too large 6.71109743673371 - 31.1593000749481 split increased to 2 itime 679676 - itsplit 1 - acceleration/energy drift too large 2.73450640564816 - 12.8698419784926 split increased to 4 itime 679676 - itsplit 1 - acceleration/energy drift too large 8.32782148441198 - 19.4817813475231 split increased to 2 itime 679885 - itsplit 1 -Velocities reset to random values, time 135999.80 - acceleration/energy drift too large 3.83668976079277 - 19.2109693149152 split increased to 2 itime 680329 - itsplit 1 - acceleration/energy drift too large 5.88609447897641 - 12.0648264981557 split increased to 2 itime 681431 - itsplit 1 - acceleration/energy drift too large 5.86053054257781 - 33.8877650497518 split increased to 2 itime 681719 - itsplit 1 - acceleration/energy drift too large 6.52500619191552 - 20.7599067078987 split increased to 2 itime 682815 - itsplit 1 - acceleration/energy drift too large 3.04880828463340 - 13.7398773015852 split increased to 2 itime 683020 - itsplit 1 - acceleration/energy drift too large 6.69369321616485 - 13.9990975724032 split increased to 2 itime 683283 - itsplit 1 - acceleration/energy drift too large 5.23618767133098 - 12.9703143621347 split increased to 2 itime 683312 - itsplit 1 - acceleration/energy drift too large 3.47848308236124 - 10.8920710917359 split increased to 2 itime 683420 - itsplit 1 - acceleration/energy drift too large 5.77425574531984 - 15.9321698489354 split increased to 2 itime 685001 - itsplit 1 - acceleration/energy drift too large 4.78576434663960 - 18.9848114224845 split increased to 2 itime 685486 - itsplit 1 - acceleration/energy drift too large 8.95051829270475 - 26.0985813353001 split increased to 2 itime 686410 - itsplit 1 - acceleration/energy drift too large 5.27035803402023 - 13.8537643596133 split increased to 2 itime 686850 - itsplit 1 - acceleration/energy drift too large 1.88185288139653 - 10.4752137226399 split increased to 2 itime 686982 - itsplit 1 - acceleration/energy drift too large 11.9606352779224 - 57.7497909705213 split increased to 2 itime 687931 - itsplit 1 - acceleration/energy drift too large 2.83487525808160 - 18.4142484922531 split increased to 4 itime 687931 - itsplit 1 - acceleration/energy drift too large 1.92726508569327 - 14.2430931373822 split increased to 2 itime 688754 - itsplit 1 -Velocities reset to random values, time 137999.80 - acceleration/energy drift too large 2.56681668890711 - 21.4948796680863 split increased to 2 itime 690006 - itsplit 1 - acceleration/energy drift too large 5.99179532566691 - 26.7553438186719 split increased to 2 itime 690211 - itsplit 1 - acceleration/energy drift too large 3.77067773605480 - 30.2275892304465 split increased to 2 itime 691436 - itsplit 1 - acceleration/energy drift too large 4.27292919771583 - 10.4478680604994 split increased to 2 itime 692106 - itsplit 1 - acceleration/energy drift too large 5.03333260400241 - 10.0274498767210 split increased to 2 itime 692207 - itsplit 1 - acceleration/energy drift too large 3.20278003715589 - 11.5202100793791 split increased to 2 itime 692465 - itsplit 1 - acceleration/energy drift too large 5.40751042129251 - 17.7742270714383 split increased to 2 itime 692791 - itsplit 1 - acceleration/energy drift too large 4.94308070782740 - 29.5717274262642 split increased to 2 itime 692896 - itsplit 1 - acceleration/energy drift too large 3.87741995325826 - 13.6294726409417 split increased to 2 itime 693298 - itsplit 1 - acceleration/energy drift too large 7.98258418567227 - 29.1179350889020 split increased to 2 itime 693612 - itsplit 1 - acceleration/energy drift too large 2.36914242216512 - 19.5036457789073 split increased to 2 itime 693685 - itsplit 1 - acceleration/energy drift too large 5.69669794276481 - 40.6102684986143 split increased to 2 itime 694057 - itsplit 1 - acceleration/energy drift too large 5.29315047918184 - 19.3889190534506 split increased to 2 itime 694116 - itsplit 1 - acceleration/energy drift too large 3.52756650183848 - 16.7841416036274 split increased to 2 itime 694125 - itsplit 1 - acceleration/energy drift too large 3.67691171695912 - 21.5675516107547 split increased to 2 itime 695307 - itsplit 1 - acceleration/energy drift too large 10.8443086473719 - 56.1597685559824 split increased to 2 itime 695756 - itsplit 1 - acceleration/energy drift too large 6.94299291214412 - 14.0161820417590 split increased to 2 itime 695932 - itsplit 1 - acceleration/energy drift too large 5.19062647677710 - 12.6170613958460 split increased to 2 itime 696519 - itsplit 1 - acceleration/energy drift too large 6.09415057912963 - 16.5106176715828 split increased to 2 itime 696932 - itsplit 1 - acceleration/energy drift too large 3.05986622896694 - 11.3104934820040 split increased to 2 itime 697046 - itsplit 1 - acceleration/energy drift too large 8.54028904963511 - 46.4148481767631 split increased to 2 itime 697320 - itsplit 1 - acceleration/energy drift too large 5.69987716389526 - 31.7005497307753 split increased to 2 itime 699002 - itsplit 1 - acceleration/energy drift too large 6.46115438065238 - 13.6621065528287 split increased to 2 itime 699205 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 289.394531250000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.42857 14 -ACC 2 260.00000 0.28571 14 -ACC 3 270.00000 0.64286 14 -ACC 4 280.00000 0.64286 14 -ACC 5 290.00000 0.71429 14 -ACC 6 300.00000 0.78571 14 -ACC 7 310.00000 0.71429 14 -ACC 8 320.00000 0.57143 14 -ACC 9 330.00000 0.71429 14 -ACC 10 340.00000 0.64286 14 -ACC 11 350.00000 0.78571 14 -ACC 12 360.00000 0.85714 14 -ACC 13 370.00000 0.71429 14 -ACC 14 380.00000 1.00000 14 -ACC 15 390.00000 0.92857 14 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 8.11720449887750 - 35.9480100658249 split increased to 2 itime 700837 - itsplit 1 - acceleration/energy drift too large 5.20286849453995 - 12.8545924301821 split increased to 2 itime 700972 - itsplit 1 - acceleration/energy drift too large 3.65116170912629 - 14.3466085630485 split increased to 2 itime 701242 - itsplit 1 - acceleration/energy drift too large 2.91870628148037 - 11.4368301937584 split increased to 2 itime 701344 - itsplit 1 - acceleration/energy drift too large 3.80146513655856 - 23.4488948333596 split increased to 2 itime 702310 - itsplit 1 - acceleration/energy drift too large 6.13751273749208 - 14.3244520265397 split increased to 2 itime 702326 - itsplit 1 - acceleration/energy drift too large 3.03443628466139 - 18.3422873181726 split increased to 2 itime 703114 - itsplit 1 - acceleration/energy drift too large 3.44391616236463 - 18.5905922480110 split increased to 2 itime 703490 - itsplit 1 - acceleration/energy drift too large 4.85689491137434 - 10.4491899217320 split increased to 2 itime 703885 - itsplit 1 - acceleration/energy drift too large 2.57350219389582 - 10.3015361013323 split increased to 2 itime 704065 - itsplit 1 - acceleration/energy drift too large 8.97585198007661 - 41.1269172966464 split increased to 2 itime 704832 - itsplit 1 - acceleration/energy drift too large 6.72849882921725 - 16.4846300918076 split increased to 2 itime 707001 - itsplit 1 - acceleration/energy drift too large 16.4469352140303 - 97.2940181309860 split increased to 2 itime 707127 - itsplit 1 - acceleration/energy drift too large 6.61555808148272 - 23.2879786306406 split increased to 2 itime 708229 - itsplit 1 - acceleration/energy drift too large 9.10617472573240 - 42.4662918953065 split increased to 2 itime 708329 - itsplit 1 - acceleration/energy drift too large 4.02172850170034 - 13.7115458243418 split increased to 2 itime 708521 - itsplit 1 - acceleration/energy drift too large 5.11370333388024 - 13.8433798174794 split increased to 2 itime 708774 - itsplit 1 - acceleration/energy drift too large 7.04000769985109 - 13.7544815544171 split increased to 2 itime 709858 - itsplit 1 -Velocities reset to random values, time 141999.80 - acceleration/energy drift too large 5.41956251847003 - 11.8718423596905 split increased to 2 itime 710179 - itsplit 1 - acceleration/energy drift too large 4.81696801389753 - 26.3718841761635 split increased to 2 itime 710750 - itsplit 1 - acceleration/energy drift too large 5.38576592170803 - 28.6667942437354 split increased to 2 itime 710936 - itsplit 1 - acceleration/energy drift too large 6.61411892544192 - 30.0768132868370 split increased to 2 itime 711316 - itsplit 1 - acceleration/energy drift too large 5.58278496491360 - 31.9213860315535 split increased to 2 itime 713478 - itsplit 1 - acceleration/energy drift too large 2.31104493200979 - 13.7926843226157 split increased to 2 itime 715117 - itsplit 1 - acceleration/energy drift too large 12.4344436210483 - 69.9848558146578 split increased to 2 itime 715463 - itsplit 1 - acceleration/energy drift too large 5.90543797327927 - 10.5072962885552 split increased to 2 itime 715686 - itsplit 1 - acceleration/energy drift too large 6.42985738275233 - 27.5992434588681 split increased to 2 itime 715718 - itsplit 1 - acceleration/energy drift too large 4.65908160790281 - 28.1598205863369 split increased to 2 itime 716098 - itsplit 1 - acceleration/energy drift too large 2.23121348824216 - 13.1518524731892 split increased to 2 itime 716145 - itsplit 1 - acceleration/energy drift too large 5.56272107748309 - 13.8763371375724 split increased to 2 itime 716363 - itsplit 1 - acceleration/energy drift too large 2.98462205643197 - 17.8720134155159 split increased to 2 itime 716884 - itsplit 1 - acceleration/energy drift too large 3.33009756929900 - 10.2609663529504 split increased to 2 itime 717177 - itsplit 1 - acceleration/energy drift too large 5.57847995984232 - 11.5085069218216 split increased to 2 itime 717572 - itsplit 1 - acceleration/energy drift too large 4.67674970316485 - 12.8904797847084 split increased to 2 itime 717756 - itsplit 1 - acceleration/energy drift too large 3.29465335465414 - 14.1381280155952 split increased to 2 itime 719911 - itsplit 1 -Velocities reset to random values, time 143999.80 - acceleration/energy drift too large 4.17876882041245 - 12.6188064936655 split increased to 2 itime 720634 - itsplit 1 - acceleration/energy drift too large 11.4380824747569 - 68.3078496706706 split increased to 2 itime 721232 - itsplit 1 - acceleration/energy drift too large 5.11039078682322 - 11.8668300255710 split increased to 2 itime 723487 - itsplit 1 - acceleration/energy drift too large 4.20128522536592 - 13.2073982530203 split increased to 2 itime 724395 - itsplit 1 - acceleration/energy drift too large 7.32910906097292 - 15.3965348106003 split increased to 2 itime 724995 - itsplit 1 - acceleration/energy drift too large 5.59800121191789 - 16.3143181601815 split increased to 2 itime 726181 - itsplit 1 - acceleration/energy drift too large 5.35721270345146 - 16.8490833272991 split increased to 2 itime 727235 - itsplit 1 - acceleration/energy drift too large 7.38290872145886 - 16.2037233603391 split increased to 2 itime 727292 - itsplit 1 - acceleration/energy drift too large 4.14860702237382 - 26.5630068950048 split increased to 4 itime 727292 - itsplit 2 -Velocities reset to random values, time 145999.80 - acceleration/energy drift too large 2.93984517309579 - 16.6782394655914 split increased to 2 itime 730311 - itsplit 1 - acceleration/energy drift too large 2.87219861895303 - 19.2097047407069 split increased to 2 itime 731608 - itsplit 1 - acceleration/energy drift too large 4.58372514549138 - 11.5546377752536 split increased to 2 itime 732658 - itsplit 1 - acceleration/energy drift too large 6.12112685378053 - 18.0574184678024 split increased to 2 itime 732661 - itsplit 1 - acceleration/energy drift too large 4.63558059761805 - 16.0132457848208 split increased to 2 itime 733127 - itsplit 1 - acceleration/energy drift too large 4.95334629856386 - 11.7491351593690 split increased to 2 itime 733757 - itsplit 1 - acceleration/energy drift too large 7.13269906841022 - 27.3481393944862 split increased to 2 itime 733784 - itsplit 1 - acceleration/energy drift too large 5.34162759775089 - 10.3869080051152 split increased to 2 itime 733867 - itsplit 1 - acceleration/energy drift too large 8.02238040168975 - 12.2542596578837 split increased to 2 itime 735302 - itsplit 1 - acceleration/energy drift too large 9.12264549381156 - 19.6528535756718 split increased to 2 itime 735337 - itsplit 1 - acceleration/energy drift too large 5.02297643618615 - 25.3981467102304 split increased to 2 itime 736573 - itsplit 1 - acceleration/energy drift too large 2.88742437039917 - 10.7222733878431 split increased to 2 itime 736574 - itsplit 1 - acceleration/energy drift too large 4.97219204837219 - 12.3981382578386 split increased to 2 itime 737065 - itsplit 1 - acceleration/energy drift too large 3.72757055319022 - 10.1054772523544 split increased to 2 itime 737335 - itsplit 1 - acceleration/energy drift too large 2.81868967659850 - 11.2431565642037 split increased to 2 itime 737675 - itsplit 1 - acceleration/energy drift too large 6.50604436404839 - 16.6885463296399 split increased to 2 itime 738314 - itsplit 1 - acceleration/energy drift too large 8.70774623624325 - 18.2012777646865 split increased to 2 itime 738546 - itsplit 1 - acceleration/energy drift too large 2.47782988433004 - 10.0135387853222 split increased to 2 itime 738712 - itsplit 1 - acceleration/energy drift too large 9.65720027644816 - 24.6737706627431 split increased to 2 itime 739966 - itsplit 1 -Velocities reset to random values, time 147999.80 - acceleration/energy drift too large 5.83490275310682 - 17.2734500308748 split increased to 2 itime 740293 - itsplit 1 - acceleration/energy drift too large 2.41967888178194 - 16.5005673295931 split increased to 2 itime 740294 - itsplit 1 - acceleration/energy drift too large 5.92684639184068 - 15.7753993440322 split increased to 2 itime 740501 - itsplit 1 - acceleration/energy drift too large 12.2378054799971 - 59.1222401237592 split increased to 2 itime 740859 - itsplit 1 - acceleration/energy drift too large 4.71147203452646 - 15.9378132209512 split increased to 2 itime 742086 - itsplit 1 - acceleration/energy drift too large 10.1241154141147 - 49.5651476664475 split increased to 2 itime 742230 - itsplit 1 - acceleration/energy drift too large 8.55238928648374 - 38.8082947300162 split increased to 2 itime 742508 - itsplit 1 - acceleration/energy drift too large 4.63291759153817 - 11.1657627033866 split increased to 2 itime 743021 - itsplit 1 - acceleration/energy drift too large 6.13868702936043 - 15.0285456202743 split increased to 2 itime 744307 - itsplit 1 - acceleration/energy drift too large 12.3268103576927 - 71.5848824410426 split increased to 2 itime 745411 - itsplit 1 - acceleration/energy drift too large 6.43333392431065 - 25.1487072571966 split increased to 2 itime 745503 - itsplit 1 - acceleration/energy drift too large 4.42890359526283 - 28.2654360317681 split increased to 2 itime 745910 - itsplit 1 - acceleration/energy drift too large 7.42291403604513 - 24.8953925887195 split increased to 2 itime 746575 - itsplit 1 - acceleration/energy drift too large 6.35426872326548 - 27.2522682659169 split increased to 2 itime 746750 - itsplit 1 - acceleration/energy drift too large 9.94254704370798 - 47.4011936929260 split increased to 2 itime 747315 - itsplit 1 - acceleration/energy drift too large 1.86492680196737 - 16.1965681695899 split increased to 2 itime 747316 - itsplit 1 -Velocities reset to random values, time 149999.80 - acceleration/energy drift too large 9.18073560331282 - 40.8131448443545 split increased to 2 itime 750272 - itsplit 1 - acceleration/energy drift too large 8.02506036965276 - 27.3447807980334 split increased to 2 itime 750382 - itsplit 1 - acceleration/energy drift too large 5.60951223725942 - 35.9614690629819 split increased to 2 itime 750508 - itsplit 1 - acceleration/energy drift too large 4.95595725865051 - 17.4492818381553 split increased to 2 itime 751304 - itsplit 1 - acceleration/energy drift too large 3.73181631291966 - 10.4755639424838 split increased to 2 itime 752293 - itsplit 1 - acceleration/energy drift too large 6.90583579822753 - 24.6091661110682 split increased to 2 itime 752848 - itsplit 1 - acceleration/energy drift too large 5.24105425922398 - 11.9415380346706 split increased to 2 itime 753876 - itsplit 1 - acceleration/energy drift too large 8.52361774962486 - 32.4861818878236 split increased to 2 itime 754187 - itsplit 1 - acceleration/energy drift too large 2.73130154577056 - 18.1237370995500 split increased to 2 itime 755400 - itsplit 1 - acceleration/energy drift too large 6.70424968925215 - 16.4283046687343 split increased to 2 itime 755767 - itsplit 1 - acceleration/energy drift too large 3.33215995949377 - 16.4680278816705 split increased to 2 itime 756496 - itsplit 1 - acceleration/energy drift too large 5.33228968024792 - 17.3087721044395 split increased to 2 itime 757093 - itsplit 1 - acceleration/energy drift too large 6.14438587743912 - 38.1088809303817 split increased to 2 itime 757895 - itsplit 1 - acceleration/energy drift too large 4.50686292909664 - 20.9265187146252 split increased to 2 itime 757896 - itsplit 1 - acceleration/energy drift too large 4.75898405283910 - 24.3325506372013 split increased to 2 itime 757945 - itsplit 1 - acceleration/energy drift too large 4.13289930847467 - 15.3431473940614 split increased to 2 itime 759483 - itsplit 1 - acceleration/energy drift too large 4.61127655077977 - 17.4779517495459 split increased to 2 itime 759498 - itsplit 1 - acceleration/energy drift too large 8.71369381594099 - 49.7366412149935 split increased to 2 itime 759632 - itsplit 1 -Velocities reset to random values, time 151999.80 - acceleration/energy drift too large 6.43580397827309 - 16.4233096795613 split increased to 2 itime 760152 - itsplit 1 - acceleration/energy drift too large 11.3122136603536 - 56.1496273279264 split increased to 2 itime 760332 - itsplit 1 - acceleration/energy drift too large 10.5746997896608 - 54.3289665205038 split increased to 2 itime 761220 - itsplit 1 - acceleration/energy drift too large 2.41838248175020 - 10.4293443716903 split increased to 4 itime 761220 - itsplit 1 - acceleration/energy drift too large 4.98992831216492 - 27.6345901284655 split increased to 2 itime 761240 - itsplit 1 - acceleration/energy drift too large 6.41191990956657 - 12.9059647831487 split increased to 2 itime 761412 - itsplit 1 - acceleration/energy drift too large 5.39856174090225 - 13.6998856578941 split increased to 2 itime 761745 - itsplit 1 - acceleration/energy drift too large 10.9372724975527 - 52.1245815935940 split increased to 2 itime 762041 - itsplit 1 - acceleration/energy drift too large 0.871225091661636 - 17.5098023455650 split increased to 2 itime 762042 - itsplit 1 - acceleration/energy drift too large 2.66028331637075 - 17.1256845723536 split increased to 2 itime 762933 - itsplit 1 - acceleration/energy drift too large 1.99596918528786 - 10.1375597393198 split increased to 2 itime 764429 - itsplit 1 - acceleration/energy drift too large 4.76122578243500 - 33.2316986484702 split increased to 2 itime 765387 - itsplit 1 - acceleration/energy drift too large 2.20348187658971 - 13.1574881122650 split increased to 2 itime 765565 - itsplit 1 - acceleration/energy drift too large 6.73122130913325 - 20.3494918023678 split increased to 2 itime 765762 - itsplit 1 - acceleration/energy drift too large 4.05257069096200 - 13.7211572297740 split increased to 2 itime 766130 - itsplit 1 - acceleration/energy drift too large 5.29862556826967 - 18.6732141953551 split increased to 2 itime 766149 - itsplit 1 - acceleration/energy drift too large 7.34969421196595 - 28.4653834893784 split increased to 2 itime 766196 - itsplit 1 - acceleration/energy drift too large 4.10560066737414 - 13.9493792661245 split increased to 2 itime 766322 - itsplit 1 - acceleration/energy drift too large 6.88546908694253 - 26.3549059304166 split increased to 2 itime 766694 - itsplit 1 - acceleration/energy drift too large 4.98283677444414 - 26.9657731682248 split increased to 2 itime 766871 - itsplit 1 - acceleration/energy drift too large 5.26777550871686 - 20.4828325361774 split increased to 2 itime 768135 - itsplit 1 - acceleration/energy drift too large 4.11280396191990 - 11.1876323328568 split increased to 2 itime 768926 - itsplit 1 - acceleration/energy drift too large 8.82345757363100 - 36.5298472303389 split increased to 2 itime 769591 - itsplit 1 -Velocities reset to random values, time 153999.80 - acceleration/energy drift too large 11.1910424687684 - 40.7188092355586 split increased to 2 itime 770235 - itsplit 1 - acceleration/energy drift too large 10.5854544304928 - 25.9528329783793 split increased to 2 itime 770726 - itsplit 1 - acceleration/energy drift too large 4.69032627165788 - 11.5541667518256 split increased to 2 itime 770731 - itsplit 1 - acceleration/energy drift too large 4.80943699344173 - 23.1316211490282 split increased to 2 itime 771598 - itsplit 1 - acceleration/energy drift too large 2.17229198486053 - 13.6663633568850 split increased to 2 itime 772197 - itsplit 1 - acceleration/energy drift too large 7.76051794799924 - 29.0857784015039 split increased to 2 itime 774249 - itsplit 1 - acceleration/energy drift too large 3.20373989756117 - 18.6902964243555 split increased to 4 itime 774249 - itsplit 1 - acceleration/energy drift too large 3.79313504265284 - 11.8255465091502 split increased to 2 itime 774655 - itsplit 1 - acceleration/energy drift too large 7.91957039254655 - 22.6103948475217 split increased to 2 itime 774855 - itsplit 1 - acceleration/energy drift too large 9.35138659701622 - 40.1408374545245 split increased to 2 itime 774986 - itsplit 1 - acceleration/energy drift too large 4.10039017596775 - 12.0957930486731 split increased to 2 itime 775749 - itsplit 1 - acceleration/energy drift too large 4.40218727179321 - 15.4243037897106 split increased to 2 itime 776727 - itsplit 1 - acceleration/energy drift too large 6.20964998360838 - 13.9519295998203 split increased to 2 itime 776745 - itsplit 1 - acceleration/energy drift too large 8.14494633948772 - 31.1615276441521 split increased to 2 itime 776813 - itsplit 1 - acceleration/energy drift too large 6.80920668896092 - 18.1177734149848 split increased to 2 itime 777058 - itsplit 1 - acceleration/energy drift too large 3.42789236439444 - 10.5155884635245 split increased to 2 itime 779369 - itsplit 1 - acceleration/energy drift too large 5.32212115567097 - 13.4852111934292 split increased to 2 itime 779490 - itsplit 1 -Velocities reset to random values, time 155999.80 - acceleration/energy drift too large 7.89059523579495 - 29.7824564856205 split increased to 2 itime 780514 - itsplit 1 - acceleration/energy drift too large 2.71836043120833 - 16.4688426410573 split increased to 2 itime 781975 - itsplit 1 - acceleration/energy drift too large 5.42582174827306 - 16.8035911065003 split increased to 2 itime 782225 - itsplit 1 - acceleration/energy drift too large 8.79604114949452 - 29.9117030853523 split increased to 2 itime 784403 - itsplit 1 - acceleration/energy drift too large 4.34478328475579 - 13.0516309207492 split increased to 2 itime 785038 - itsplit 1 - acceleration/energy drift too large 12.0267992958826 - 64.9158377959301 split increased to 2 itime 785502 - itsplit 1 - acceleration/energy drift too large 2.86927783949805 - 15.0302174377880 split increased to 4 itime 785502 - itsplit 2 - acceleration/energy drift too large 6.74416749588866 - 24.7782896947259 split increased to 2 itime 785868 - itsplit 1 - acceleration/energy drift too large 3.99836343483443 - 24.2067372343023 split increased to 2 itime 785966 - itsplit 1 - acceleration/energy drift too large 8.82858130530756 - 25.5700047616842 split increased to 2 itime 786111 - itsplit 1 - acceleration/energy drift too large 5.26427715361465 - 12.6662623681970 split increased to 2 itime 786136 - itsplit 1 - acceleration/energy drift too large 9.96173353016672 - 43.6827276596895 split increased to 2 itime 786329 - itsplit 1 - acceleration/energy drift too large 4.52902428315935 - 25.9415672960537 split increased to 2 itime 786588 - itsplit 1 - acceleration/energy drift too large 4.92084190225243 - 17.8031580601729 split increased to 2 itime 786765 - itsplit 1 - acceleration/energy drift too large 1.35539646830949 - 10.3713693132301 split increased to 2 itime 786881 - itsplit 1 - acceleration/energy drift too large 2.27825760356459 - 13.3588520840026 split increased to 2 itime 787466 - itsplit 1 - acceleration/energy drift too large 5.19137047009736 - 11.9724768790205 split increased to 2 itime 788231 - itsplit 1 - acceleration/energy drift too large 4.15474330978859 - 11.3954412117450 split increased to 2 itime 789090 - itsplit 1 -Velocities reset to random values, time 157999.80 - acceleration/energy drift too large 2.07413870656877 - 10.0887247025908 split increased to 2 itime 790839 - itsplit 1 - acceleration/energy drift too large 7.03703398252484 - 20.9053438238816 split increased to 2 itime 791459 - itsplit 1 - acceleration/energy drift too large 3.34588286521393 - 15.5168908264045 split increased to 2 itime 792734 - itsplit 1 - acceleration/energy drift too large 5.12104252925255 - 28.0971337976728 split increased to 2 itime 792914 - itsplit 1 - acceleration/energy drift too large 3.86619542414277 - 12.7648498051125 split increased to 2 itime 793586 - itsplit 1 - acceleration/energy drift too large 4.55321589755684 - 11.3463573333294 split increased to 2 itime 793865 - itsplit 1 - acceleration/energy drift too large 5.71154648315159 - 16.3890263704544 split increased to 2 itime 794091 - itsplit 1 - acceleration/energy drift too large 4.10128754379293 - 11.1876083265659 split increased to 2 itime 794172 - itsplit 1 - acceleration/energy drift too large 5.10858270950534 - 10.3132624488177 split increased to 2 itime 794243 - itsplit 1 - acceleration/energy drift too large 4.09453632971990 - 12.0594182273070 split increased to 2 itime 794372 - itsplit 1 - acceleration/energy drift too large 10.4882739446551 - 55.2994676774204 split increased to 2 itime 794866 - itsplit 1 - acceleration/energy drift too large 3.14512498490513 - 18.4241954271156 split increased to 2 itime 796099 - itsplit 1 - acceleration/energy drift too large 7.67277000254915 - 22.4377690971799 split increased to 2 itime 796173 - itsplit 1 - acceleration/energy drift too large 5.90764020005741 - 14.3886987817941 split increased to 2 itime 796453 - itsplit 1 - acceleration/energy drift too large 2.36630146620928 - 13.2441099504989 split increased to 2 itime 796454 - itsplit 1 - acceleration/energy drift too large 5.75106229184658 - 14.6408888372617 split increased to 2 itime 796582 - itsplit 1 - acceleration/energy drift too large 4.89563322388087 - 16.2882302874806 split increased to 2 itime 796962 - itsplit 1 - acceleration/energy drift too large 4.39014934673668 - 18.8559177610733 split increased to 2 itime 797056 - itsplit 1 - acceleration/energy drift too large 6.45080488641976 - 15.9675085022738 split increased to 2 itime 797057 - itsplit 1 - acceleration/energy drift too large 8.70225101762707 - 29.8320767651172 split increased to 2 itime 797127 - itsplit 1 - acceleration/energy drift too large 4.77883556629849 - 12.6676495324686 split increased to 2 itime 797259 - itsplit 1 - acceleration/energy drift too large 3.97847034476097 - 17.9089733006466 split increased to 2 itime 797870 - itsplit 1 - acceleration/energy drift too large 13.9046206736496 - 82.0800534834106 split increased to 2 itime 799043 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 330.421875000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.37500 16 -ACC 2 260.00000 0.31250 16 -ACC 3 270.00000 0.62500 16 -ACC 4 280.00000 0.68750 16 -ACC 5 290.00000 0.75000 16 -ACC 6 300.00000 0.75000 16 -ACC 7 310.00000 0.75000 16 -ACC 8 320.00000 0.56250 16 -ACC 9 330.00000 0.75000 16 -ACC 10 340.00000 0.56250 16 -ACC 11 350.00000 0.75000 16 -ACC 12 360.00000 0.87500 16 -ACC 13 370.00000 0.75000 16 -ACC 14 380.00000 1.00000 16 -ACC 15 390.00000 0.87500 16 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 10.1858531917160 - 49.9919055433977 split increased to 2 itime 800546 - itsplit 1 - acceleration/energy drift too large 6.61474356672286 - 18.3511876009471 split increased to 2 itime 802527 - itsplit 1 - acceleration/energy drift too large 5.21083478084351 - 10.3681522438434 split increased to 2 itime 804118 - itsplit 1 - acceleration/energy drift too large 4.36692923036785 - 25.4941574775791 split increased to 2 itime 805344 - itsplit 1 - acceleration/energy drift too large 4.79987247340460 - 11.6800415168608 split increased to 2 itime 805409 - itsplit 1 - acceleration/energy drift too large 3.30152052270426 - 14.7276305437980 split increased to 2 itime 805757 - itsplit 1 - acceleration/energy drift too large 4.00801745839127 - 28.3955531769657 split increased to 2 itime 807191 - itsplit 1 - acceleration/energy drift too large 5.21173836606324 - 12.2168054952948 split increased to 2 itime 808236 - itsplit 1 - acceleration/energy drift too large 2.76797011334551 - 11.2865727348839 split increased to 2 itime 808237 - itsplit 1 - acceleration/energy drift too large 11.0079970507706 - 52.8200178425537 split increased to 2 itime 808820 - itsplit 1 -Velocities reset to random values, time 161999.80 - acceleration/energy drift too large 3.35046415160692 - 10.4383116816673 split increased to 2 itime 811809 - itsplit 1 - acceleration/energy drift too large 4.55862164829432 - 12.5028868093941 split increased to 2 itime 812396 - itsplit 1 - acceleration/energy drift too large 6.27634706559778 - 35.6139263812836 split increased to 2 itime 812922 - itsplit 1 - acceleration/energy drift too large 3.83550076493065 - 11.6014717005044 split increased to 2 itime 812946 - itsplit 1 - acceleration/energy drift too large 4.61436679818368 - 23.1127673739172 split increased to 2 itime 813170 - itsplit 1 - acceleration/energy drift too large 6.39564402444074 - 40.2069995174404 split increased to 2 itime 814544 - itsplit 1 - acceleration/energy drift too large 4.10887449328207 - 10.8941575395608 split increased to 2 itime 815618 - itsplit 1 - acceleration/energy drift too large 11.7745541114932 - 72.0105161904506 split increased to 2 itime 815631 - itsplit 1 - acceleration/energy drift too large 2.28214975501604 - 11.8708049838113 split increased to 4 itime 815631 - itsplit 2 - acceleration/energy drift too large 4.75834098985964 - 28.5794833996746 split increased to 2 itime 815802 - itsplit 1 - acceleration/energy drift too large 6.44938426589426 - 26.3602793948603 split increased to 2 itime 816021 - itsplit 1 - acceleration/energy drift too large 3.72090282647722 - 11.1383410967662 split increased to 2 itime 816082 - itsplit 1 - acceleration/energy drift too large 4.80507441603727 - 12.2874470750706 split increased to 2 itime 816890 - itsplit 1 - acceleration/energy drift too large 5.59374898201894 - 14.1866285962887 split increased to 2 itime 817194 - itsplit 1 - acceleration/energy drift too large 4.29296785944024 - 10.3657773872582 split increased to 2 itime 817224 - itsplit 1 - acceleration/energy drift too large 3.84651600551193 - 12.7341021194992 split increased to 2 itime 818387 - itsplit 1 - acceleration/energy drift too large 2.22360495738591 - 14.0847637383396 split increased to 2 itime 818601 - itsplit 1 - acceleration/energy drift too large 5.16983473584117 - 11.2129225123064 split increased to 2 itime 818714 - itsplit 1 -Velocities reset to random values, time 163999.80 - acceleration/energy drift too large 8.97951013222568 - 14.8450933627680 split increased to 2 itime 821347 - itsplit 1 - acceleration/energy drift too large 10.7281184582967 - 44.0727871101872 split increased to 2 itime 821714 - itsplit 1 - acceleration/energy drift too large 4.51341949115924 - 16.7004237366531 split increased to 2 itime 821890 - itsplit 1 - acceleration/energy drift too large 5.52141665366594 - 23.8090023103709 split increased to 2 itime 822026 - itsplit 1 - acceleration/energy drift too large 4.42315563535048 - 20.4081954978863 split increased to 2 itime 822360 - itsplit 1 - acceleration/energy drift too large 4.43118357066480 - 17.6242038569295 split increased to 2 itime 822949 - itsplit 1 - acceleration/energy drift too large 4.45232538918048 - 22.7001080092999 split increased to 2 itime 823754 - itsplit 1 - acceleration/energy drift too large 4.31179799890165 - 21.8605874214936 split increased to 2 itime 823963 - itsplit 1 - acceleration/energy drift too large 6.27097032162734 - 17.3929106261447 split increased to 2 itime 825274 - itsplit 1 - acceleration/energy drift too large 16.1231050188181 - 88.9445794602708 split increased to 2 itime 825453 - itsplit 1 - acceleration/energy drift too large 5.06534911294876 - 30.7306392610330 split increased to 2 itime 826381 - itsplit 1 - acceleration/energy drift too large 6.66773689953335 - 21.1417291266588 split increased to 2 itime 828759 - itsplit 1 - acceleration/energy drift too large 4.69846345548895 - 14.2850723594923 split increased to 2 itime 828897 - itsplit 1 -Velocities reset to random values, time 165999.80 - acceleration/energy drift too large 9.10020872936095 - 36.8845664715708 split increased to 2 itime 833523 - itsplit 1 - acceleration/energy drift too large 2.10529538187782 - 10.3597285968010 split increased to 2 itime 834469 - itsplit 1 - acceleration/energy drift too large 5.10179818315932 - 21.0053173142724 split increased to 2 itime 835664 - itsplit 1 - acceleration/energy drift too large 4.10983826305805 - 24.6806120989868 split increased to 2 itime 835827 - itsplit 1 - acceleration/energy drift too large 5.15978255256110 - 18.4695534302812 split increased to 2 itime 835967 - itsplit 1 - acceleration/energy drift too large 5.80631599840364 - 25.3401051176140 split increased to 2 itime 836133 - itsplit 1 - acceleration/energy drift too large 3.76238538502701 - 10.6939381889576 split increased to 2 itime 836140 - itsplit 1 - acceleration/energy drift too large 4.71958085722966 - 15.9122227252988 split increased to 2 itime 839727 - itsplit 1 -Velocities reset to random values, time 167999.80 - acceleration/energy drift too large 4.26927082160644 - 15.5471866777299 split increased to 2 itime 840317 - itsplit 1 - acceleration/energy drift too large 4.71791412322011 - 14.1516194197991 split increased to 2 itime 841422 - itsplit 1 - acceleration/energy drift too large 7.80259106109826 - 38.9559636911525 split increased to 2 itime 843256 - itsplit 1 - acceleration/energy drift too large 6.24246610723308 - 23.1909798726841 split increased to 2 itime 846051 - itsplit 1 - acceleration/energy drift too large 5.42152683843393 - 36.4638939198863 split increased to 2 itime 846945 - itsplit 1 - acceleration/energy drift too large 2.72470774264122 - 10.1781621424218 split increased to 2 itime 848328 - itsplit 1 - acceleration/energy drift too large 2.98628975273830 - 11.5252323082825 split increased to 2 itime 848535 - itsplit 1 - acceleration/energy drift too large 7.59765432138732 - 36.0831963586074 split increased to 2 itime 849072 - itsplit 1 - acceleration/energy drift too large 7.11045682808745 - 16.0713168218446 split increased to 2 itime 849123 - itsplit 1 - acceleration/energy drift too large 1.76251954056545 - 10.6930352230154 split increased to 2 itime 849364 - itsplit 1 - acceleration/energy drift too large 9.39581665933674 - 47.1173070435289 split increased to 2 itime 849466 - itsplit 1 - acceleration/energy drift too large 2.48090034179985 - 11.0370189796659 split increased to 4 itime 849466 - itsplit 1 - acceleration/energy drift too large 4.85368603575384 - 26.1364330278783 split increased to 2 itime 849606 - itsplit 1 - acceleration/energy drift too large 5.54226555254511 - 31.3092905996061 split increased to 2 itime 849695 - itsplit 1 - acceleration/energy drift too large 3.70270590445924 - 10.3665933714424 split increased to 2 itime 849926 - itsplit 1 -Velocities reset to random values, time 169999.80 - acceleration/energy drift too large 3.68185342994993 - 11.3821760217665 split increased to 2 itime 851041 - itsplit 1 - acceleration/energy drift too large 1.30272849302438 - 11.5255973493773 split increased to 2 itime 851510 - itsplit 1 - acceleration/energy drift too large 3.87880302633644 - 12.3183228758084 split increased to 2 itime 851778 - itsplit 1 - acceleration/energy drift too large 5.33004720940022 - 15.5440018808535 split increased to 2 itime 851819 - itsplit 1 - acceleration/energy drift too large 3.41304475117642 - 11.2777203505534 split increased to 2 itime 854377 - itsplit 1 - acceleration/energy drift too large 2.27500270613526 - 15.9377053001000 split increased to 2 itime 855018 - itsplit 1 - acceleration/energy drift too large 10.2867316676197 - 36.7553411283993 split increased to 2 itime 855060 - itsplit 1 - acceleration/energy drift too large 6.24895785298984 - 15.6085990016604 split increased to 2 itime 855349 - itsplit 1 - acceleration/energy drift too large 5.90725842630384 - 39.0462466429432 split increased to 2 itime 855571 - itsplit 1 - acceleration/energy drift too large 3.79779225813693 - 15.5739170626962 split increased to 2 itime 856361 - itsplit 1 - acceleration/energy drift too large 4.28449275870720 - 19.6576330725434 split increased to 2 itime 857531 - itsplit 1 - acceleration/energy drift too large 6.62333786343115 - 12.6131954903391 split increased to 2 itime 858035 - itsplit 1 - acceleration/energy drift too large 6.43179702188010 - 16.1897983967648 split increased to 2 itime 858155 - itsplit 1 - acceleration/energy drift too large 8.11650383037319 - 15.6602078767251 split increased to 2 itime 858432 - itsplit 1 - acceleration/energy drift too large 6.35903095929199 - 23.4297110756282 split increased to 2 itime 858761 - itsplit 1 - acceleration/energy drift too large 2.37405421642417 - 15.1472486608351 split increased to 2 itime 858924 - itsplit 1 - acceleration/energy drift too large 6.09358470738852 - 10.9077721929170 split increased to 2 itime 859471 - itsplit 1 -Velocities reset to random values, time 171999.80 - acceleration/energy drift too large 2.99205006305992 - 10.2350419819350 split increased to 2 itime 860018 - itsplit 1 - acceleration/energy drift too large 3.40837723928827 - 25.7902701486737 split increased to 2 itime 860135 - itsplit 1 - acceleration/energy drift too large 7.62635741992279 - 31.4351267351660 split increased to 2 itime 860901 - itsplit 1 - acceleration/energy drift too large 6.93431461412510 - 15.1613228587910 split increased to 2 itime 861303 - itsplit 1 - acceleration/energy drift too large 1.00987298164245 - 10.3397339799149 split increased to 2 itime 861995 - itsplit 1 - acceleration/energy drift too large 4.16853171169325 - 13.0027043121091 split increased to 2 itime 863287 - itsplit 1 - acceleration/energy drift too large 3.41312242463000 - 11.5196222844960 split increased to 2 itime 865038 - itsplit 1 - acceleration/energy drift too large 13.0330892078029 - 57.0795780246197 split increased to 2 itime 868783 - itsplit 1 - acceleration/energy drift too large 2.12413786848346 - 10.0067532313556 split increased to 2 itime 868784 - itsplit 1 -Velocities reset to random values, time 173999.80 - acceleration/energy drift too large 4.48316920487698 - 15.3642270727834 split increased to 2 itime 870014 - itsplit 1 - acceleration/energy drift too large 5.46663248460850 - 17.7620124333731 split increased to 2 itime 870462 - itsplit 1 - acceleration/energy drift too large 3.68493117330259 - 15.0465686409301 split increased to 2 itime 871407 - itsplit 1 - acceleration/energy drift too large 6.64682869143959 - 24.9070890424714 split increased to 2 itime 871529 - itsplit 1 - acceleration/energy drift too large 5.14654974865849 - 29.8324859553264 split increased to 2 itime 871817 - itsplit 1 - acceleration/energy drift too large 8.42810352971725 - 17.9736890336102 split increased to 2 itime 872861 - itsplit 1 - acceleration/energy drift too large 8.05814780717397 - 30.6379757016150 split increased to 2 itime 874388 - itsplit 1 - acceleration/energy drift too large 8.33355163012773 - 38.3922122885332 split increased to 2 itime 874537 - itsplit 1 - acceleration/energy drift too large 4.68644641701786 - 16.0673717023889 split increased to 2 itime 876317 - itsplit 1 - acceleration/energy drift too large 5.54838238836925 - 10.2436358313971 split increased to 2 itime 876597 - itsplit 1 - acceleration/energy drift too large 5.00469925291067 - 27.3154930108518 split increased to 2 itime 877533 - itsplit 1 - acceleration/energy drift too large 5.59046583329068 - 26.8590207082939 split increased to 2 itime 877548 - itsplit 1 - acceleration/energy drift too large 5.48771666783080 - 28.7019627916702 split increased to 2 itime 878543 - itsplit 1 - acceleration/energy drift too large 3.73201268096728 - 11.0757880270104 split increased to 2 itime 878693 - itsplit 1 - acceleration/energy drift too large 9.05475934756846 - 37.2516124384736 split increased to 2 itime 878702 - itsplit 1 - acceleration/energy drift too large 5.05447404120733 - 25.2698507175826 split increased to 2 itime 879010 - itsplit 1 -Velocities reset to random values, time 175999.80 - acceleration/energy drift too large 9.75728425299078 - 41.0870040318110 split increased to 2 itime 881324 - itsplit 1 - acceleration/energy drift too large 4.47116429398335 - 14.1341879857286 split increased to 2 itime 881606 - itsplit 1 - acceleration/energy drift too large 5.64122344751255 - 18.8058428574082 split increased to 2 itime 881685 - itsplit 1 - acceleration/energy drift too large 3.38201272748284 - 14.2758439607364 split increased to 2 itime 881738 - itsplit 1 - acceleration/energy drift too large 6.24012822934427 - 18.0100837224270 split increased to 2 itime 882462 - itsplit 1 - acceleration/energy drift too large 8.07778553109738 - 25.6531995482950 split increased to 2 itime 882553 - itsplit 1 - acceleration/energy drift too large 9.02012689384697 - 45.8986493682498 split increased to 2 itime 883151 - itsplit 1 - acceleration/energy drift too large 4.38698856093318 - 13.0492338203838 split increased to 2 itime 883152 - itsplit 1 - acceleration/energy drift too large 3.77344730739846 - 31.4190984399745 split increased to 2 itime 883483 - itsplit 1 - acceleration/energy drift too large 6.64034466081295 - 13.3128353634422 split increased to 2 itime 883906 - itsplit 1 - acceleration/energy drift too large 2.99139857812002 - 11.1499735253225 split increased to 2 itime 883907 - itsplit 1 - acceleration/energy drift too large 4.24537943309958 - 18.7215985233019 split increased to 2 itime 883926 - itsplit 1 - acceleration/energy drift too large 4.81741301780442 - 20.8858375981111 split increased to 2 itime 884371 - itsplit 1 - acceleration/energy drift too large 6.52081369720799 - 24.9620853130424 split increased to 2 itime 884974 - itsplit 1 - acceleration/energy drift too large 0.263370944738246 - 12.0317858012129 split increased to 2 itime 884975 - itsplit 1 - acceleration/energy drift too large 3.98878456038785 - 13.0035973568009 split increased to 2 itime 885542 - itsplit 1 - acceleration/energy drift too large 3.18261729071186 - 11.0608343884385 split increased to 2 itime 885578 - itsplit 1 - acceleration/energy drift too large 4.92939709666047 - 18.2408544479708 split increased to 2 itime 885837 - itsplit 1 - acceleration/energy drift too large 4.34515561364903 - 13.1606681215121 split increased to 2 itime 886867 - itsplit 1 - acceleration/energy drift too large 4.64805771470019 - 28.0828383580426 split increased to 2 itime 887096 - itsplit 1 - acceleration/energy drift too large 5.31018609394849 - 32.0949137523407 split increased to 2 itime 889001 - itsplit 1 - acceleration/energy drift too large 6.82513543801012 - 23.6627509990968 split increased to 2 itime 889901 - itsplit 1 - acceleration/energy drift too large 10.9629338214056 - 58.8838096980452 split increased to 2 itime 889927 - itsplit 1 -Velocities reset to random values, time 177999.80 - acceleration/energy drift too large 4.36779603957700 - 24.8966689634780 split increased to 2 itime 890498 - itsplit 1 - acceleration/energy drift too large 4.47372517857774 - 19.6760890913935 split increased to 2 itime 890596 - itsplit 1 - acceleration/energy drift too large 4.14351180458100 - 10.4511039981667 split increased to 2 itime 890712 - itsplit 1 - acceleration/energy drift too large 10.2963683940520 - 45.2861029725464 split increased to 2 itime 890950 - itsplit 1 - acceleration/energy drift too large 8.00597792217140 - 28.6236925691628 split increased to 2 itime 892274 - itsplit 1 - acceleration/energy drift too large 5.02319824980618 - 10.7412013842596 split increased to 2 itime 892567 - itsplit 1 - acceleration/energy drift too large 5.66486812447466 - 21.2749068812215 split increased to 2 itime 892592 - itsplit 1 - acceleration/energy drift too large 5.81284141455630 - 28.0663381368691 split increased to 2 itime 893061 - itsplit 1 - acceleration/energy drift too large 4.30815622737141 - 15.5949203230660 split increased to 2 itime 893492 - itsplit 1 - acceleration/energy drift too large 12.1819107276745 - 65.0361040217672 split increased to 2 itime 893925 - itsplit 1 - acceleration/energy drift too large 7.80254918281608 - 14.5743526834994 split increased to 2 itime 894184 - itsplit 1 - acceleration/energy drift too large 3.90420148861399 - 18.7112169089617 split increased to 2 itime 894537 - itsplit 1 - acceleration/energy drift too large 8.09224840033428 - 23.0036447957748 split increased to 2 itime 894588 - itsplit 1 - acceleration/energy drift too large 5.75108790283350 - 22.1618084409864 split increased to 2 itime 895492 - itsplit 1 - acceleration/energy drift too large 8.08098119782837 - 32.6098455266172 split increased to 2 itime 897411 - itsplit 1 - acceleration/energy drift too large 2.27046515056975 - 12.9209978044190 split increased to 2 itime 897412 - itsplit 1 - acceleration/energy drift too large 2.81204518953327 - 10.7801647430719 split increased to 2 itime 897898 - itsplit 1 - acceleration/energy drift too large 6.00422851541804 - 18.6321947426595 split increased to 2 itime 898369 - itsplit 1 - acceleration/energy drift too large 6.13140200018052 - 10.2266616808305 split increased to 2 itime 899966 - 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 373.199218750000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.38889 18 -ACC 2 260.00000 0.27778 18 -ACC 3 270.00000 0.61111 18 -ACC 4 280.00000 0.66667 18 -ACC 5 290.00000 0.77778 18 -ACC 6 300.00000 0.72222 18 -ACC 7 310.00000 0.66667 18 -ACC 8 320.00000 0.61111 18 -ACC 9 330.00000 0.72222 18 -ACC 10 340.00000 0.55556 18 -ACC 11 350.00000 0.77778 18 -ACC 12 360.00000 0.88889 18 -ACC 13 370.00000 0.72222 18 -ACC 14 380.00000 1.00000 18 -ACC 15 390.00000 0.88889 18 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 4.93437115929913 - 15.0101778190027 split increased to 2 itime 901458 - itsplit 1 - acceleration/energy drift too large 6.23402609252654 - 14.4562536827666 split increased to 2 itime 902306 - itsplit 1 - acceleration/energy drift too large 2.99968056491140 - 20.4446159912064 split increased to 2 itime 902468 - itsplit 1 - acceleration/energy drift too large 3.58446877753617 - 10.2761800414219 split increased to 2 itime 904271 - itsplit 1 - acceleration/energy drift too large 4.00651805994318 - 22.1471642208457 split increased to 2 itime 906132 - itsplit 1 - acceleration/energy drift too large 4.85938913669745 - 14.5226291007124 split increased to 2 itime 906133 - itsplit 1 - acceleration/energy drift too large 4.80027462530083 - 16.3990832941431 split increased to 2 itime 906140 - itsplit 1 - acceleration/energy drift too large 4.29442321794351 - 17.7722159592652 split increased to 2 itime 906286 - itsplit 1 - acceleration/energy drift too large 3.08903550090499 - 12.5731053522371 split increased to 2 itime 906287 - itsplit 1 - acceleration/energy drift too large 6.80185232783696 - 27.1935372158233 split increased to 2 itime 907678 - itsplit 1 - acceleration/energy drift too large 3.87821223950876 - 22.7963857622274 split increased to 2 itime 908163 - itsplit 1 - acceleration/energy drift too large 3.83402775545744 - 11.3250287229579 split increased to 2 itime 908164 - itsplit 1 - acceleration/energy drift too large 3.35094012711318 - 16.4693126884373 split increased to 2 itime 908232 - itsplit 1 - acceleration/energy drift too large 6.30726425217768 - 19.7459594678826 split increased to 2 itime 908549 - itsplit 1 - acceleration/energy drift too large 5.07988741659012 - 17.6543755976998 split increased to 2 itime 908770 - itsplit 1 - acceleration/energy drift too large 2.30347111871892 - 10.3511918379433 split increased to 2 itime 909562 - itsplit 1 - acceleration/energy drift too large 4.22646771764469 - 20.1576902483019 split increased to 2 itime 909591 - itsplit 1 - acceleration/energy drift too large 5.47939704292618 - 22.8704872452274 split increased to 2 itime 909731 - itsplit 1 -Velocities reset to random values, time 181999.80 - acceleration/energy drift too large 5.09467054175795 - 26.3969122856032 split increased to 2 itime 910687 - itsplit 1 - acceleration/energy drift too large 5.67033361430972 - 25.6818534970529 split increased to 2 itime 910770 - itsplit 1 - acceleration/energy drift too large 4.99579558348459 - 24.0473705823683 split increased to 2 itime 910798 - itsplit 1 - acceleration/energy drift too large 3.86536720461861 - 21.5771872582344 split increased to 2 itime 913346 - itsplit 1 - acceleration/energy drift too large 3.44077645781660 - 10.2419034181596 split increased to 2 itime 913372 - itsplit 1 - acceleration/energy drift too large 5.28482377800547 - 32.3645650565124 split increased to 2 itime 913588 - itsplit 1 - acceleration/energy drift too large 13.4909664207648 - 69.4081346804915 split increased to 2 itime 915749 - itsplit 1 - acceleration/energy drift too large 12.1372326604667 - 65.6913078401244 split increased to 2 itime 916042 - itsplit 1 - acceleration/energy drift too large 4.40131450822704 - 22.1495751135271 split increased to 2 itime 916232 - itsplit 1 - acceleration/energy drift too large 10.2989448147296 - 51.9670279406022 split increased to 2 itime 917267 - itsplit 1 - acceleration/energy drift too large 3.88462128949334 - 12.4411002466979 split increased to 2 itime 917627 - itsplit 1 - acceleration/energy drift too large 5.31411568143583 - 15.7333203477963 split increased to 2 itime 917720 - itsplit 1 - acceleration/energy drift too large 3.66157513459153 - 12.5476649583374 split increased to 2 itime 917968 - itsplit 1 - acceleration/energy drift too large 5.70706498520026 - 16.5581569994549 split increased to 2 itime 918387 - itsplit 1 -Velocities reset to random values, time 183999.80 - acceleration/energy drift too large 5.56429193417560 - 29.3175208962556 split increased to 2 itime 920148 - itsplit 1 - acceleration/energy drift too large 6.64284676109226 - 40.1256986281886 split increased to 2 itime 920893 - itsplit 1 - acceleration/energy drift too large 4.38787227250577 - 21.6276639104141 split increased to 2 itime 921366 - itsplit 1 - acceleration/energy drift too large 3.19740832964449 - 10.1014459500854 split increased to 2 itime 921375 - itsplit 1 - acceleration/energy drift too large 7.38527854588811 - 29.6312062575902 split increased to 2 itime 921552 - itsplit 1 - acceleration/energy drift too large 0.438305168966215 - 10.5232281253846 split increased to 2 itime 921553 - itsplit 1 - acceleration/energy drift too large 1.58109993029180 - 14.7565363565881 split increased to 2 itime 921769 - itsplit 1 - acceleration/energy drift too large 5.67760329803003 - 22.2165147218619 split increased to 2 itime 922374 - itsplit 1 - acceleration/energy drift too large 12.2130329960643 - 70.1010473279690 split increased to 2 itime 922481 - itsplit 1 - acceleration/energy drift too large 8.60481415122008 - 31.1592249184065 split increased to 2 itime 923609 - itsplit 1 - acceleration/energy drift too large 8.23813611453226 - 32.1689412432831 split increased to 2 itime 923896 - itsplit 1 - acceleration/energy drift too large 1.06703222250487 - 13.4953480246859 split increased to 2 itime 923897 - itsplit 1 - acceleration/energy drift too large 4.12304869493284 - 15.3307047070699 split increased to 2 itime 924596 - itsplit 1 - acceleration/energy drift too large 9.22935151192767 - 47.5203519308285 split increased to 2 itime 925930 - itsplit 1 - acceleration/energy drift too large 4.29060269682502 - 21.6584126945005 split increased to 2 itime 926384 - itsplit 1 - acceleration/energy drift too large 3.72724613327602 - 11.7006581107728 split increased to 2 itime 926784 - itsplit 1 - acceleration/energy drift too large 9.90482414129620 - 32.5056758649788 split increased to 2 itime 927004 - itsplit 1 - acceleration/energy drift too large 4.68488846071996 - 19.5894347673683 split increased to 2 itime 927131 - itsplit 1 - acceleration/energy drift too large 5.79449162997045 - 15.0490214221326 split increased to 2 itime 927860 - itsplit 1 - acceleration/energy drift too large 3.80198701355842 - 14.4179139400938 split increased to 2 itime 927922 - itsplit 1 - acceleration/energy drift too large 5.33716600225005 - 10.5087033948092 split increased to 2 itime 927964 - itsplit 1 - acceleration/energy drift too large 4.71105565978845 - 15.7922639658713 split increased to 2 itime 928961 - itsplit 1 - acceleration/energy drift too large 6.08600055206621 - 21.4112799856860 split increased to 2 itime 929176 - itsplit 1 -Velocities reset to random values, time 185999.80 - acceleration/energy drift too large 4.47317438085271 - 13.9918727493533 split increased to 2 itime 930716 - itsplit 1 - acceleration/energy drift too large 7.61542398160146 - 20.9377285698323 split increased to 2 itime 930936 - itsplit 1 - acceleration/energy drift too large 5.84231354053295 - 11.9979614683458 split increased to 2 itime 931112 - itsplit 1 - acceleration/energy drift too large 5.14036544416182 - 13.2956735478108 split increased to 2 itime 931812 - itsplit 1 - acceleration/energy drift too large 12.4085325018450 - 72.9235885011681 split increased to 2 itime 931956 - itsplit 1 - acceleration/energy drift too large 4.25445784132679 - 19.7286268432905 split increased to 2 itime 931988 - itsplit 1 - acceleration/energy drift too large 9.30921243877480 - 40.2095483022950 split increased to 2 itime 932199 - itsplit 1 - acceleration/energy drift too large 7.35008464542795 - 21.7813388810560 split increased to 2 itime 932200 - itsplit 1 - acceleration/energy drift too large 1.48243780969227 - 10.6102583561273 split increased to 2 itime 932201 - itsplit 1 - acceleration/energy drift too large 4.25633512692957 - 12.1440705603712 split increased to 2 itime 933754 - itsplit 1 - acceleration/energy drift too large 8.99919094893868 - 36.5826445520266 split increased to 2 itime 933767 - itsplit 1 - acceleration/energy drift too large 4.68498523088640 - 21.4274055628450 split increased to 2 itime 934373 - itsplit 1 - acceleration/energy drift too large 3.72150962358112 - 14.6551097639788 split increased to 2 itime 935499 - itsplit 1 - acceleration/energy drift too large 2.96165562232275 - 12.8539171781291 split increased to 2 itime 935923 - itsplit 1 - acceleration/energy drift too large 3.03855160784851 - 12.5300022063457 split increased to 2 itime 937073 - itsplit 1 - acceleration/energy drift too large 7.60834068261137 - 19.2801094092748 split increased to 2 itime 937329 - itsplit 1 - acceleration/energy drift too large 3.91825253642270 - 10.5284529658647 split increased to 2 itime 937379 - itsplit 1 - acceleration/energy drift too large 12.8377656694859 - 66.2483337549252 split increased to 2 itime 939014 - itsplit 1 - acceleration/energy drift too large 5.68191649703531 - 30.6533963098847 split increased to 2 itime 939506 - itsplit 1 -Velocities reset to random values, time 187999.80 - acceleration/energy drift too large 5.24740822173693 - 25.0947241812972 split increased to 2 itime 940152 - itsplit 1 - acceleration/energy drift too large 4.48255840922835 - 18.0958424953358 split increased to 2 itime 941590 - itsplit 1 - acceleration/energy drift too large 3.82879880331392 - 15.8016757913401 split increased to 2 itime 942863 - itsplit 1 - acceleration/energy drift too large 5.43918886244314 - 27.8890555309109 split increased to 2 itime 943738 - itsplit 1 - acceleration/energy drift too large 4.19823988057940 - 14.1900815764153 split increased to 2 itime 944063 - itsplit 1 - acceleration/energy drift too large 3.10258815927535 - 10.8904351399417 split increased to 2 itime 945234 - itsplit 1 - acceleration/energy drift too large 1.95775952733817 - 11.5335341263733 split increased to 2 itime 946027 - itsplit 1 - acceleration/energy drift too large 7.69451164938157 - 32.3971720271101 split increased to 2 itime 946129 - itsplit 1 - acceleration/energy drift too large 3.78812930180239 - 13.0566190076797 split increased to 2 itime 946137 - itsplit 1 - acceleration/energy drift too large 3.34611334403611 - 11.0468787276732 split increased to 2 itime 946168 - itsplit 1 - acceleration/energy drift too large 6.02605362164031 - 12.0312683397919 split increased to 2 itime 946722 - itsplit 1 - acceleration/energy drift too large 6.01642971241327 - 12.9319001467940 split increased to 2 itime 946801 - itsplit 1 - acceleration/energy drift too large 5.04887898131533 - 10.1685634966359 split increased to 2 itime 947009 - itsplit 1 - acceleration/energy drift too large 5.16001033979912 - 14.4744643571712 split increased to 2 itime 947612 - itsplit 1 - acceleration/energy drift too large 4.07991984644002 - 23.3995076657738 split increased to 2 itime 947620 - itsplit 1 - acceleration/energy drift too large 4.11639392149935 - 12.9072302676626 split increased to 2 itime 948104 - itsplit 1 - acceleration/energy drift too large 3.04719165085300 - 13.1226507930868 split increased to 2 itime 948317 - itsplit 1 - acceleration/energy drift too large 5.09789646580244 - 10.0500170251243 split increased to 2 itime 948393 - itsplit 1 - acceleration/energy drift too large 5.45734651817151 - 15.8517923503394 split increased to 2 itime 949390 - itsplit 1 - acceleration/energy drift too large 11.4665036224663 - 62.6447240694330 split increased to 2 itime 949453 - itsplit 1 - acceleration/energy drift too large 4.08603411271666 - 11.2556477421009 split increased to 2 itime 949465 - itsplit 1 -Velocities reset to random values, time 189999.80 - acceleration/energy drift too large 5.85287446296466 - 14.9991102514819 split increased to 2 itime 950305 - itsplit 1 - acceleration/energy drift too large 3.71477119655034 - 16.3182533353808 split increased to 2 itime 950339 - itsplit 1 - acceleration/energy drift too large 2.83743387635930 - 16.8383827088342 split increased to 2 itime 951329 - itsplit 1 - acceleration/energy drift too large 3.90670326374004 - 15.3220640230232 split increased to 2 itime 953690 - itsplit 1 - acceleration/energy drift too large 2.62861239174918 - 10.7410202238117 split increased to 2 itime 954006 - itsplit 1 - acceleration/energy drift too large 8.86715714960890 - 32.9070869824575 split increased to 2 itime 954055 - itsplit 1 - acceleration/energy drift too large 7.22473560415109 - 28.6103141790460 split increased to 2 itime 954440 - itsplit 1 - acceleration/energy drift too large 5.30416133201391 - 11.4141641246531 split increased to 2 itime 954673 - itsplit 1 - acceleration/energy drift too large 5.94109047559299 - 20.8563622923526 split increased to 2 itime 956224 - itsplit 1 - acceleration/energy drift too large 10.6676691962792 - 54.2823662230696 split increased to 2 itime 956372 - itsplit 1 - acceleration/energy drift too large 3.11409700438409 - 11.9370765376507 split increased to 2 itime 956373 - itsplit 1 - acceleration/energy drift too large 9.99337950790110 - 50.6344725381340 split increased to 2 itime 957377 - itsplit 1 - acceleration/energy drift too large 8.76686080597280 - 33.1394526880058 split increased to 2 itime 957624 - itsplit 1 - acceleration/energy drift too large 4.83868928694961 - 15.2407387496088 split increased to 2 itime 959250 - itsplit 1 -Velocities reset to random values, time 191999.80 - acceleration/energy drift too large 6.42933846314199 - 10.8511750843030 split increased to 2 itime 960109 - itsplit 1 - acceleration/energy drift too large 3.75593246380607 - 11.3652767625915 split increased to 2 itime 961040 - itsplit 1 - acceleration/energy drift too large 4.06342056085148 - 13.0522576387192 split increased to 2 itime 961573 - itsplit 1 - acceleration/energy drift too large 1.89710333313758 - 13.1122808625410 split increased to 2 itime 963062 - itsplit 1 - acceleration/energy drift too large 4.23920866831200 - 11.4845842268528 split increased to 2 itime 963422 - itsplit 1 - acceleration/energy drift too large 5.35973488462845 - 24.8876589245069 split increased to 2 itime 964362 - itsplit 1 - acceleration/energy drift too large 14.6799926241109 - 91.7903279572226 split increased to 2 itime 964694 - itsplit 1 - acceleration/energy drift too large 5.85462317938537 - 24.4728598938659 split increased to 2 itime 966087 - itsplit 1 - acceleration/energy drift too large 6.67269614419787 - 23.6469460395627 split increased to 2 itime 966156 - itsplit 1 - acceleration/energy drift too large 4.52312566278489 - 13.0889079479931 split increased to 2 itime 966325 - itsplit 1 - acceleration/energy drift too large 5.47356410412379 - 18.2121923372165 split increased to 2 itime 969072 - itsplit 1 - acceleration/energy drift too large 6.46212752820196 - 21.4560259385226 split increased to 2 itime 969115 - itsplit 1 -Velocities reset to random values, time 193999.80 - acceleration/energy drift too large 7.59783226207096 - 20.3838446732889 split increased to 2 itime 970164 - itsplit 1 - acceleration/energy drift too large 7.68605738823907 - 25.7785069050754 split increased to 2 itime 971406 - itsplit 1 - acceleration/energy drift too large 3.34888668030859 - 20.1752881212538 split increased to 2 itime 972465 - itsplit 1 - acceleration/energy drift too large 3.56399452097903 - 12.8160196910087 split increased to 2 itime 972736 - itsplit 1 - acceleration/energy drift too large 4.82836545198027 - 13.2089217090868 split increased to 2 itime 972779 - itsplit 1 - acceleration/energy drift too large 5.97141397664501 - 15.1370584478844 split increased to 2 itime 976108 - itsplit 1 - acceleration/energy drift too large 10.5923629945406 - 71.9190696934368 split increased to 2 itime 978542 - itsplit 1 - acceleration/energy drift too large 5.88501413398793 - 13.5630053549221 split increased to 2 itime 978603 - itsplit 1 - acceleration/energy drift too large 4.63888612685780 - 13.1342235544612 split increased to 2 itime 979238 - itsplit 1 -Velocities reset to random values, time 195999.80 - acceleration/energy drift too large 6.60743137668364 - 16.6153955908116 split increased to 2 itime 980986 - itsplit 1 - acceleration/energy drift too large 7.92518090623341 - 30.3280729314424 split increased to 2 itime 981068 - itsplit 1 - acceleration/energy drift too large 4.94810485676927 - 11.0035827892719 split increased to 2 itime 981132 - itsplit 1 - acceleration/energy drift too large 8.33704383212318 - 26.4873381265814 split increased to 2 itime 981351 - itsplit 1 - acceleration/energy drift too large 2.45411157116396 - 14.4319185810067 split increased to 2 itime 981392 - itsplit 1 - acceleration/energy drift too large 5.06038857354386 - 18.0610226812088 split increased to 2 itime 981581 - itsplit 1 - acceleration/energy drift too large 5.31079782616808 - 19.5726040559181 split increased to 2 itime 983607 - itsplit 1 - acceleration/energy drift too large 5.12211749847086 - 31.0571937142762 split increased to 2 itime 983656 - itsplit 1 - acceleration/energy drift too large 3.46727590646042 - 10.4410338698411 split increased to 2 itime 983719 - itsplit 1 - acceleration/energy drift too large 5.15745027275192 - 14.3517863433870 split increased to 2 itime 984132 - itsplit 1 - acceleration/energy drift too large 5.60382704448450 - 33.8135120505602 split increased to 2 itime 984205 - itsplit 1 - acceleration/energy drift too large 10.7354551007698 - 41.0754013691474 split increased to 2 itime 984760 - itsplit 1 - acceleration/energy drift too large 4.13227015195393 - 13.2763627139170 split increased to 2 itime 986890 - itsplit 1 - acceleration/energy drift too large 5.24773554968488 - 20.4821532794208 split increased to 2 itime 987203 - itsplit 1 - acceleration/energy drift too large 2.72906214504816 - 13.2112571800807 split increased to 2 itime 987553 - itsplit 1 - acceleration/energy drift too large 6.78875247695467 - 10.8197900661571 split increased to 2 itime 987865 - itsplit 1 - acceleration/energy drift too large 3.08908612570232 - 17.0662214989227 split increased to 2 itime 988663 - itsplit 1 - acceleration/energy drift too large 2.12819697520283 - 10.9914915667223 split increased to 2 itime 988970 - itsplit 1 -Velocities reset to random values, time 197999.80 - acceleration/energy drift too large 5.31336084563101 - 20.1247269319571 split increased to 2 itime 993048 - itsplit 1 - acceleration/energy drift too large 4.01904876552316 - 15.3342747479772 split increased to 2 itime 994096 - itsplit 1 - acceleration/energy drift too large 8.31183759775714 - 33.8268155226665 split increased to 2 itime 994111 - itsplit 1 - acceleration/energy drift too large 6.01317140278755 - 10.7920252565202 split increased to 2 itime 995266 - itsplit 1 - acceleration/energy drift too large 5.12941728574690 - 11.8982786194202 split increased to 2 itime 995668 - itsplit 1 - acceleration/energy drift too large 5.57555697467394 - 19.4554076874888 split increased to 2 itime 995915 - itsplit 1 - acceleration/energy drift too large 3.63926980681538 - 10.4007927953560 split increased to 2 itime 996505 - itsplit 1 - acceleration/energy drift too large 2.74788309447201 - 11.3400041220690 split increased to 2 itime 996905 - itsplit 1 - acceleration/energy drift too large 7.53816938717903 - 12.3424458674330 split increased to 2 itime 997275 - itsplit 1 - acceleration/energy drift too large 5.59712098102105 - 14.9258324621881 split increased to 2 itime 999687 - itsplit 1 - acceleration/energy drift too large 13.7419429546435 - 88.2455049087783 split increased to 2 itime 999918 - 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 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: 7.81250E-03 - Energy & gradient evaluation: 3.73910E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.14270E+02 - - -============================ End of MD calculation =========================== -CG processor 0 is finishing work. - Total wall clock time 414.292968750000 sec