X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD.out_GB000;fp=examples%2Funres%2Fnew%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2F1L2Y_REMD.out_GB000;h=0000000000000000000000000000000000000000;hp=64da38bb3fe0ba8f36538ee0c855819dffedf4b1;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.out_GB000 b/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.out_GB000 deleted file mode 100644 index 64da38b..0000000 --- a/examples/unres/new/REMD/with_constrains/Berendsen/ff_gab/1L2Y_REMD.out_GB000 +++ /dev/null @@ -1,3554 +0,0 @@ --------------------------------------------------------------------------------- - FILE ASSIGNMENT --------------------------------------------------------------------------------- - Input file : 1L2Y_REMD.inp - Output file : 1L2Y_REMD.out_GB000 - - Sidechain potential file : - /users/pk376/unres-git/unres/PARAM/sc_GB_opt.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 1 1 1 1 1 1 - 1 1 1 1 1 1 - 1 1 1 1 - Total number of replicas 16 - -============================== End of REMD run setup ============================= - - -Energy-term weights (unscaled): - -WSCC= 1.352790 (SC-SC) -WSCP= 1.593040 (SC-p) -WELEC= 0.715340 (p-p electr) -WVDWPP= 0.113710 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 1.138730 (bending) -WSCLOC= 0.162580 (SC local) -WTOR= 1.985990 (torsional) -WTORD= 1.570690 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.160360 (multi-body 3-rd order) -WCORR4= 0.428870 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlation) -WTURN3= 1.687220 (turns, 3rd order) -WTURN4= 0.662300 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) - -Hydrogen-bonding correlation between contact pairs of peptide groups - -Scaling factor of 1,4 SC-p interactions: 0.400 -General scaling factor of SC-p interactions: 1.000 - -Energy-term weights (scaled): - -WSCC= 1.352790 (SC-SC) -WSCP= 1.593040 (SC-p) -WELEC= 0.715340 (p-p electr) -WVDWPP= 0.113710 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 1.138730 (bending) -WSCLOC= 0.162580 (SC local) -WTOR= 1.985990 (torsional) -WTORD= 1.570690 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.160360 (multi-body 3-rd order) -WCORR4= 0.428870 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlatkion) -WTURN3= 1.687220 (turns, 3rd order) -WTURN4= 0.662300 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) - Reference temperature for weights calculation: 300.000000000000 - Parameters of the SS-bond potential: - D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH - 11.0000000000000 AKCT 12.0000000000000 - V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS - 13.7000000000000 - EBR -5.50000000000000 -PDB data will be read from file ../../../../1L2Y.pdb - Nres: 21 -Backbone and SC coordinates as read from the PDB - 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 - 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 - 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 - 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 - 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 - 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 - 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 - 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 - 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 - 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 - 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 - 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 - 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 - 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 - 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 - 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 - 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 - 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 - 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 - 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 - 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 - 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 -nsup= 20 nstart_sup= 2 - ITEL - 1 21 0 - 2 14 1 - 3 5 1 - 4 8 1 - 5 4 1 - 6 13 1 - 7 7 1 - 8 5 1 - 9 19 1 - 10 16 1 - 11 10 1 - 12 10 2 - 13 20 1 - 14 12 1 - 15 12 1 - 16 10 1 - 17 18 2 - 18 20 2 - 19 20 2 - 20 20 1 - 21 12 0 - ns= 0 iss: -Boundaries in phi angle sampling: -D 1 -180.0 180.0 -ASN 2 -180.0 180.0 -LEU 3 -180.0 180.0 -TYR 4 -180.0 180.0 -ILE 5 -180.0 180.0 -GLN 6 -180.0 180.0 -TRP 7 -180.0 180.0 -LEU 8 -180.0 180.0 -LYS 9 -180.0 180.0 -ASP 10 -180.0 180.0 -GLY 11 -180.0 180.0 -GLY 12 -180.0 180.0 -PRO 13 -180.0 180.0 -SER 14 -180.0 180.0 -SER 15 -180.0 180.0 -GLY 16 -180.0 180.0 -ARG 17 -180.0 180.0 -PRO 18 -180.0 180.0 -PRO 19 -180.0 180.0 -PRO 20 -180.0 180.0 -SER 21 -180.0 180.0 -D 22 -180.0 180.0 -nsup= 20 - nsup= 20 nstart_sup= 2 nstart_seq= 2 - NZ_START= 2 NZ_END= 21 - IZ_SC= 0 - Contact order: 0.308441558441558 - Shifting contacts: 2 2 - 1 ILE 5 ASN 2 - 2 TRP 7 TYR 4 - 3 LEU 8 TYR 4 - 4 LEU 8 ILE 5 - 5 LYS 9 GLN 6 - 6 GLY 12 TRP 7 - 7 GLY 12 LEU 8 - 8 SER 14 GLY 11 - 9 SER 15 ASP 10 - 10 SER 15 GLY 11 - 11 PRO 19 TRP 7 - 12 PRO 20 LEU 3 - 13 PRO 20 TYR 4 - 14 PRO 20 TRP 7 - j 2 k 3 -+dist.constr 1 2 3 3.88 3.70E-02 - j 2 k 4 -+dist.constr 2 2 4 5.58 2.68E-02 - j 2 k 5 -+dist.constr 3 2 5 5.04 3.01E-02 - j 2 k 6 -+dist.constr 4 2 6 6.32 2.25E-02 - j 2 k 7 -+dist.constr 5 2 7 8.77 1.07E-02 - j 2 k 8 -+dist.constr 6 2 8 9.91 7.02E-03 - j 2 k 9 -+dist.constr 7 2 9 10.61 5.25E-03 - j 2 k 10 -+dist.constr 8 2 10 12.89 1.80E-03 - j 3 k 4 -+dist.constr 9 3 4 3.86 3.71E-02 - j 3 k 5 -+dist.constr 10 3 5 5.48 2.74E-02 - j 3 k 6 -+dist.constr 11 3 6 5.24 2.89E-02 - j 3 k 7 -+dist.constr 12 3 7 6.43 2.19E-02 - j 3 k 8 -+dist.constr 13 3 8 8.85 1.04E-02 - j 3 k 9 -+dist.constr 14 3 9 10.21 6.21E-03 - j 3 k 10 -+dist.constr 15 3 10 11.39 3.74E-03 - j 4 k 5 -+dist.constr 16 4 5 3.87 3.70E-02 - j 4 k 6 -+dist.constr 17 4 6 5.41 2.78E-02 - j 4 k 7 -+dist.constr 18 4 7 4.91 3.09E-02 - j 4 k 8 -+dist.constr 19 4 8 6.11 2.37E-02 - j 4 k 9 -+dist.constr 20 4 9 8.65 1.12E-02 - j 4 k 10 -+dist.constr 21 4 10 10.11 6.47E-03 - j 5 k 6 -+dist.constr 22 5 6 3.85 3.72E-02 - j 5 k 7 -+dist.constr 23 5 7 5.39 2.80E-02 - j 5 k 8 -+dist.constr 24 5 8 5.08 2.99E-02 - j 5 k 9 -+dist.constr 25 5 9 6.11 2.37E-02 - j 5 k 10 -+dist.constr 26 5 10 8.79 1.07E-02 - j 6 k 7 -+dist.constr 27 6 7 3.87 3.71E-02 - j 6 k 8 -+dist.constr 28 6 8 5.61 2.67E-02 - j 6 k 9 -+dist.constr 29 6 9 5.36 2.82E-02 - j 6 k 10 -+dist.constr 30 6 10 6.73 2.02E-02 - j 7 k 8 -+dist.constr 31 7 8 3.86 3.71E-02 - j 7 k 9 -+dist.constr 32 7 9 5.70 2.61E-02 - j 7 k 10 -+dist.constr 33 7 10 5.59 2.68E-02 - j 8 k 9 -+dist.constr 34 8 9 3.88 3.70E-02 - j 8 k 10 -+dist.constr 35 8 10 5.38 2.80E-02 - j 9 k 10 -+dist.constr 36 9 10 3.86 3.71E-02 -+dist.constr 1 2 3 3.88 0.00 0 0.0 -+dist.constr 2 2 4 5.58 0.00 0 0.0 -+dist.constr 3 2 5 5.04 0.00 0 0.0 -+dist.constr 4 2 6 6.32 0.00 0 0.0 -+dist.constr 5 2 7 8.77 0.00 0 0.0 -+dist.constr 6 2 8 9.91 0.00 0 0.0 -+dist.constr 7 2 9 10.61 0.00 0 0.0 -+dist.constr 8 2 10 12.89 0.00 0 0.0 -+dist.constr 9 3 4 3.86 0.00 0 0.0 -+dist.constr 10 3 5 5.48 0.00 0 0.0 -+dist.constr 11 3 6 5.24 0.00 0 0.0 -+dist.constr 12 3 7 6.43 0.00 0 0.0 -+dist.constr 13 3 8 8.85 0.00 0 0.0 -+dist.constr 14 3 9 10.21 0.00 0 0.0 -+dist.constr 15 3 10 11.39 0.00 0 0.0 -+dist.constr 16 4 5 3.87 0.00 0 0.0 -+dist.constr 17 4 6 5.41 0.00 0 0.0 -+dist.constr 18 4 7 4.91 0.00 0 0.0 -+dist.constr 19 4 8 6.11 0.00 0 0.0 -+dist.constr 20 4 9 8.65 0.00 0 0.0 -+dist.constr 21 4 10 10.11 0.00 0 0.0 -+dist.constr 22 5 6 3.85 0.00 0 0.0 -+dist.constr 23 5 7 5.39 0.00 0 0.0 -+dist.constr 24 5 8 5.08 0.00 0 0.0 -+dist.constr 25 5 9 6.11 0.00 0 0.0 -+dist.constr 26 5 10 8.79 0.00 0 0.0 -+dist.constr 27 6 7 3.87 0.00 0 0.0 -+dist.constr 28 6 8 5.61 0.00 0 0.0 -+dist.constr 29 6 9 5.36 0.00 0 0.0 -+dist.constr 30 6 10 6.73 0.00 0 0.0 -+dist.constr 31 7 8 3.86 0.00 0 0.0 -+dist.constr 32 7 9 5.70 0.00 0 0.0 -+dist.constr 33 7 10 5.59 0.00 0 0.0 -+dist.constr 34 8 9 3.88 0.00 0 0.0 -+dist.constr 35 8 10 5.38 0.00 0 0.0 -+dist.constr 36 9 10 3.86 0.00 0 0.0 - -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 3.861 0.000 0.000 1.977 94.624 -178.093 -LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 -TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 -ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 -GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 -TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 -LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 -LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 -ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 -GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 -GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 -PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 -SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 -SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 -GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 -ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 -PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 -PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 -PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 -SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 -D 22 3.858 114.201 180.000 0.000 0.000 0.000 - - -******************************************************************************** - Processor 0: end reading molecular data. -******************************************************************************** - - -The following 36 distance constraints have been imposed - 1 2 3 0 3.87640 0.00000 0.03702 - 2 2 4 0 5.57666 0.00000 0.02684 - 3 2 5 0 5.03889 0.00000 0.03009 - 4 2 6 0 6.31641 0.00000 0.02251 - 5 2 7 0 8.76681 0.00000 0.01075 - 6 2 8 0 9.90813 0.00000 0.00702 - 7 2 9 0 10.61482 0.00000 0.00525 - 8 2 10 0 12.89033 0.00000 0.00180 - 9 3 4 0 3.86050 0.00000 0.03711 - 10 3 5 0 5.48434 0.00000 0.02740 - 11 3 6 0 5.23878 0.00000 0.02888 - 12 3 7 0 6.42590 0.00000 0.02189 - 13 3 8 0 8.85122 0.00000 0.01043 - 14 3 9 0 10.21149 0.00000 0.00621 - 15 3 10 0 11.38863 0.00000 0.00374 - 16 4 5 0 3.87147 0.00000 0.03705 - 17 4 6 0 5.41330 0.00000 0.02783 - 18 4 7 0 4.90831 0.00000 0.03088 - 19 4 8 0 6.10832 0.00000 0.02371 - 20 4 9 0 8.64580 0.00000 0.01121 - 21 4 10 0 10.11108 0.00000 0.00647 - 22 5 6 0 3.84558 0.00000 0.03720 - 23 5 7 0 5.38909 0.00000 0.02797 - 24 5 8 0 5.07567 0.00000 0.02987 - 25 5 9 0 6.11071 0.00000 0.02369 - 26 5 10 0 8.79273 0.00000 0.01065 - 27 6 7 0 3.86660 0.00000 0.03708 - 28 6 8 0 5.60509 0.00000 0.02667 - 29 6 9 0 5.35795 0.00000 0.02816 - 30 6 10 0 6.72791 0.00000 0.02022 - 31 7 8 0 3.85852 0.00000 0.03712 - 32 7 9 0 5.69883 0.00000 0.02611 - 33 7 10 0 5.58812 0.00000 0.02678 - 34 8 9 0 3.88180 0.00000 0.03699 - 35 8 10 0 5.37698 0.00000 0.02804 - 36 9 10 0 3.86099 0.00000 0.03711 -Replica exchange molecular dynamics (REMD) calculation. - -******************************************************************************** - - Calling chainbuild - Calling REMD - MREMD 16 time before 1.171875000000000E-002 - NREP= 16 - i2rep 1 2 3 4 5 6 7 8 9 10 - 11 12 13 14 15 16 - i2set 1 1 1 1 1 1 1 1 1 1 - 1 1 1 1 1 1 - i,j,il,il1,i_index(i,j,il,il1) -ifirst 1 - nupa 1: 2 -ndowna 1: - nupa 2: 3 -ndowna 2: 1 - nupa 3: 4 -ndowna 3: 2 - nupa 4: 5 -ndowna 4: 3 - nupa 5: 6 -ndowna 5: 4 - nupa 6: 7 -ndowna 6: 5 - nupa 7: 8 -ndowna 7: 6 - nupa 8: 9 -ndowna 8: 7 - nupa 9: 10 -ndowna 9: 8 - nupa 10: 11 -ndowna 10: 9 - nupa 11: 12 -ndowna 11: 10 - nupa 12: 13 -ndowna 12: 11 - nupa 13: 14 -ndowna 13: 12 - nupa 14: 15 -ndowna 14: 13 - nupa 15: 16 -ndowna 15: 14 - nupa 16: -ndowna 16: 15 - REMD Temperature: 250.00000 -====================MD calculation start==================== - Initial velocities randomly generated - Initial velocities - 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 - 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 - 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 - 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 - 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 - 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 - 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 - 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 - 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 - 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 - 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 - 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 - 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 - 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 - 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 - 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 - 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 - 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 - 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 - 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 - 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 - 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Calling the zero-angular momentum subroutine - vcm right after adjustment: - 2.021371575869251E-017 -1.735521049988750E-018 1.041312629993250E-017 - - - alpha-carbon coordinates centroid coordinates - X Y Z X Y Z -D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557 -LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206 -TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632 -ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935 -GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565 -TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912 -LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958 -LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493 -ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489 -GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335 -GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352 -PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295 -SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233 -SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528 -GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618 -ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288 -PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440 -PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954 -PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345 -SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638 -D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752 - -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 3.861 0.000 0.000 1.977 94.624 -178.093 -LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 -TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 -ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 -GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 -TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 -LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 -LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 -ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 -GLY 11 3.891 89.908 56.679 0.000 180.000 180.000 -GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000 -PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 -SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 -SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 -GLY 16 3.866 101.784 70.140 0.000 180.000 180.000 -ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 -PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 -PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 -PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 -SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 -D 22 3.858 114.201 180.000 0.000 180.000 180.000 - Potential energy and its components - -Virtual-chain energies: - -EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC) -EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p) -EES= -9.165378E+01 WEIGHT= 8.010569D-01 (p-p) -EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW) -ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching) -EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending) -ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local) -ETORS= 1.479510E+01 WEIGHT= 2.223965D+00 (torsional) -ETORSD= 1.006444E+00 WEIGHT= 1.930120D+00 (double torsional) -EHPB= 2.258117E-31 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -6.528803E+01 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= -4.012900E+00 WEIGHT= 1.970561D-01 (electrostatic-local) -ETURN3= 1.829789E+01 WEIGHT= 2.073316D+00 (turns, 3rd order) -ETURN4= 6.580750E-01 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= 6.568593E+02 (total) - -Initial: - Kinetic energy 2.56370E+01 - potential energy 6.56859E+02 - total energy 6.82496E+02 - - maximum acceleration 8.66515E+00 - - Setup time 1.562500000000000E-002 - acceleration/energy drift too large 2.45063868111105 - 30.2648668372355 split increased to 2 itime 1 - itsplit 1 - acceleration/energy drift too large 3.55123086946814 - 23.1893572991053 split increased to 2 itime 2 - itsplit 1 - acceleration/energy drift too large 2.68873026783936 - 16.4661189396637 split increased to 2 itime 4 - itsplit 1 - acceleration/energy drift too large 4.36238477567221 - 20.2653490183299 split increased to 2 itime 5 - itsplit 1 - acceleration/energy drift too large 4.44786409431292 - 12.4814953131462 split increased to 2 itime 6 - itsplit 1 - acceleration/energy drift too large 1.45929231910999 - 11.9792186726349 split increased to 2 itime 7 - itsplit 1 - acceleration/energy drift too large 4.78653363667580 - 35.1543337895096 split increased to 2 itime 35 - itsplit 1 - acceleration/energy drift too large 3.50012196420486 - 12.4741865317294 split increased to 2 itime 124 - itsplit 1 - acceleration/energy drift too large 9.06108385774411 - 25.6307973455144 split increased to 2 itime 2598 - itsplit 1 - acceleration/energy drift too large 6.60515630890159 - 14.9369548564452 split increased to 2 itime 4487 - itsplit 1 - acceleration/energy drift too large 5.38055900978436 - 10.4195089905054 split increased to 2 itime 5834 - itsplit 1 - acceleration/energy drift too large 9.43465470992012 - 33.6963124964030 split increased to 2 itime 5884 - itsplit 1 - acceleration/energy drift too large 2.07073606807758 - 11.7590736205423 split increased to 2 itime 5885 - itsplit 1 - acceleration/energy drift too large 5.28720460296316 - 12.2922645582407 split increased to 2 itime 5982 - itsplit 1 - acceleration/energy drift too large 8.48328247712591 - 25.3495458139208 split increased to 2 itime 7356 - itsplit 1 - acceleration/energy drift too large 1.95483193831186 - 14.0322567882780 split increased to 2 itime 8168 - itsplit 1 - acceleration/energy drift too large 8.63157648015814 - 33.0046843882556 split increased to 2 itime 8458 - itsplit 1 - acceleration/energy drift too large 2.90119145151716 - 16.7487001590735 split increased to 2 itime 9138 - itsplit 1 -Velocities reset to random values, time 1999.80 - acceleration/energy drift too large 6.58197301052028 - 21.1744779154869 split increased to 2 itime 12352 - itsplit 1 - acceleration/energy drift too large 4.29237499274694 - 12.0987383192629 split increased to 2 itime 12654 - itsplit 1 - acceleration/energy drift too large 4.54118346403319 - 10.0596872771203 split increased to 2 itime 14754 - itsplit 1 - acceleration/energy drift too large 2.76981396010583 - 19.1030491890046 split increased to 2 itime 16759 - itsplit 1 - acceleration/energy drift too large 9.26054798480306 - 35.8965348642423 split increased to 2 itime 17217 - itsplit 1 - acceleration/energy drift too large 6.78140644853100 - 20.5180580916291 split increased to 2 itime 19191 - itsplit 1 -Velocities reset to random values, time 3999.80 - acceleration/energy drift too large 6.51928331143534 - 13.1196487697521 split increased to 2 itime 20127 - itsplit 1 - acceleration/energy drift too large 4.14666449802368 - 11.4147726951848 split increased to 2 itime 23140 - itsplit 1 - acceleration/energy drift too large 6.34224382667582 - 15.8066625395075 split increased to 2 itime 25255 - itsplit 1 - acceleration/energy drift too large 5.55686756155190 - 11.0570660474378 split increased to 2 itime 28027 - itsplit 1 -Velocities reset to random values, time 5999.80 - acceleration/energy drift too large 4.55831049917581 - 13.7891175233971 split increased to 2 itime 30473 - itsplit 1 - acceleration/energy drift too large 3.26682406678188 - 25.8880588807659 split increased to 2 itime 31420 - itsplit 1 - acceleration/energy drift too large 5.10782334488223 - 18.1980839007848 split increased to 2 itime 34647 - itsplit 1 - acceleration/energy drift too large 9.45122150525096 - 43.2908359649247 split increased to 2 itime 34698 - itsplit 1 - acceleration/energy drift too large 3.18166793613259 - 10.4178018095776 split increased to 2 itime 36028 - itsplit 1 -Velocities reset to random values, time 7999.80 - acceleration/energy drift too large 2.85884065291560 - 10.8818130470378 split increased to 2 itime 45605 - itsplit 1 - acceleration/energy drift too large 1.86835468064674 - 10.8073106206949 split increased to 2 itime 45937 - itsplit 1 - acceleration/energy drift too large 3.98610152003410 - 12.9623685573306 split increased to 2 itime 46042 - itsplit 1 - acceleration/energy drift too large 1.98201378363214 - 10.2041786376280 split increased to 2 itime 46077 - itsplit 1 - acceleration/energy drift too large 12.0305769701626 - 51.0795556873231 split increased to 2 itime 46301 - itsplit 1 - acceleration/energy drift too large 4.52443741463104 - 11.0156407799634 split increased to 2 itime 48016 - itsplit 1 -Velocities reset to random values, time 9999.80 - acceleration/energy drift too large 8.46591652181341 - 41.2980950567876 split increased to 2 itime 50383 - itsplit 1 - acceleration/energy drift too large 5.16603909443402 - 18.1107035658906 split increased to 2 itime 53458 - itsplit 1 - acceleration/energy drift too large 4.16513916994781 - 10.9950579237936 split increased to 2 itime 54993 - itsplit 1 - acceleration/energy drift too large 1.17191836603789 - 11.3841292078986 split increased to 2 itime 54994 - itsplit 1 - acceleration/energy drift too large 6.53208644347302 - 10.0831139576686 split increased to 2 itime 57275 - itsplit 1 - acceleration/energy drift too large 6.38908095141739 - 14.5965965531466 split increased to 2 itime 57276 - itsplit 1 - acceleration/energy drift too large 2.02710834549718 - 10.6960901510766 split increased to 2 itime 59385 - itsplit 1 - acceleration/energy drift too large 4.01051594321700 - 12.7233567378278 split increased to 2 itime 59632 - itsplit 1 - acceleration/energy drift too large 6.41506995709036 - 14.3079348463333 split increased to 2 itime 59910 - itsplit 1 -Velocities reset to random values, time 11999.80 - acceleration/energy drift too large 3.16467940373217 - 23.7016400391990 split increased to 2 itime 61862 - itsplit 1 - acceleration/energy drift too large 3.72648774559847 - 12.1806580792817 split increased to 2 itime 63094 - itsplit 1 - acceleration/energy drift too large 4.91806822648186 - 30.9786200495719 split increased to 2 itime 64693 - itsplit 1 - acceleration/energy drift too large 4.29281446835094 - 12.1444339107584 split increased to 2 itime 66730 - itsplit 1 - acceleration/energy drift too large 4.61989520889989 - 12.9095583930367 split increased to 2 itime 67488 - itsplit 1 - acceleration/energy drift too large 5.43649744666214 - 13.9249448835651 split increased to 2 itime 67934 - itsplit 1 - acceleration/energy drift too large 4.27727867757810 - 12.9808256592005 split increased to 2 itime 68568 - itsplit 1 - acceleration/energy drift too large 5.11438833240189 - 19.8322614855305 split increased to 2 itime 68609 - itsplit 1 - acceleration/energy drift too large 4.17490161604549 - 13.8606837764868 split increased to 2 itime 69264 - itsplit 1 - acceleration/energy drift too large 3.83724460451895 - 15.4115668727246 split increased to 2 itime 69940 - itsplit 1 -Velocities reset to random values, time 13999.80 - acceleration/energy drift too large 4.01685434054205 - 10.8069464783478 split increased to 2 itime 71105 - itsplit 1 - acceleration/energy drift too large 13.0626679391747 - 87.9388227824471 split increased to 2 itime 71910 - itsplit 1 - acceleration/energy drift too large 7.20000328983353 - 18.1178033475454 split increased to 2 itime 71988 - itsplit 1 - acceleration/energy drift too large 6.04958400342580 - 14.9219321071401 split increased to 2 itime 72341 - itsplit 1 - acceleration/energy drift too large 4.45889454571717 - 15.5432456970247 split increased to 2 itime 74578 - itsplit 1 - acceleration/energy drift too large 5.94353008726795 - 19.5767458089862 split increased to 2 itime 75898 - itsplit 1 - acceleration/energy drift too large 1.41468466336670 - 11.8115584305727 split increased to 2 itime 75899 - itsplit 1 - acceleration/energy drift too large 5.43126051257083 - 11.4467820493096 split increased to 2 itime 76681 - itsplit 1 - acceleration/energy drift too large 1.30412019682234 - 10.3877710905946 split increased to 2 itime 77800 - itsplit 1 -Velocities reset to random values, time 15999.80 - acceleration/energy drift too large 5.92067317044391 - 12.1554434047725 split increased to 2 itime 83484 - itsplit 1 - acceleration/energy drift too large 5.21686771258510 - 15.1491984626158 split increased to 2 itime 85810 - itsplit 1 - acceleration/energy drift too large 7.31880749879907 - 18.6681818294367 split increased to 2 itime 86296 - itsplit 1 - acceleration/energy drift too large 4.18607940482989 - 36.7218017523689 split increased to 2 itime 86458 - itsplit 1 - acceleration/energy drift too large 8.90713651382507 - 18.3163329571860 split increased to 2 itime 87179 - itsplit 1 - acceleration/energy drift too large 2.14154289965140 - 10.3495300742453 split increased to 2 itime 87883 - itsplit 1 - acceleration/energy drift too large 2.22235027611116 - 10.0797282196810 split increased to 2 itime 87967 - itsplit 1 - acceleration/energy drift too large 4.06618995085872 - 10.2556647232415 split increased to 2 itime 87993 - itsplit 1 - acceleration/energy drift too large 5.46533217080122 - 18.9519545819862 split increased to 2 itime 88083 - itsplit 1 - acceleration/energy drift too large 4.35661767079769 - 13.6485379177394 split increased to 2 itime 88147 - itsplit 1 - acceleration/energy drift too large 3.05413513905650 - 14.7150513609441 split increased to 2 itime 88148 - itsplit 1 - acceleration/energy drift too large 5.29165936196420 - 15.6845738230786 split increased to 2 itime 88162 - itsplit 1 -Velocities reset to random values, time 17999.80 - acceleration/energy drift too large 12.0869002578448 - 60.9580124863403 split increased to 2 itime 91064 - itsplit 1 - acceleration/energy drift too large 4.88217813914722 - 19.0387637529673 split increased to 2 itime 94245 - itsplit 1 - acceleration/energy drift too large 7.45369542446815 - 21.9222798621868 split increased to 2 itime 95027 - itsplit 1 - acceleration/energy drift too large 1.95297502238896 - 11.0934339190289 split increased to 2 itime 95028 - itsplit 1 - acceleration/energy drift too large 5.98703166235174 - 20.2657581349062 split increased to 2 itime 96444 - itsplit 1 - acceleration/energy drift too large 8.48444340493494 - 35.6188308867794 split increased to 2 itime 97012 - itsplit 1 -Velocities reset to random values, time 19999.80 - REMD synchro at 100000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 41.3242187500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - NREP 16 -ACC 1 250.00000 0.00000 1 -ACC 2 260.00000 0.00000 1 -ACC 3 270.00000 1.00000 1 -ACC 4 280.00000 1.00000 1 -ACC 5 290.00000 0.00000 1 -ACC 6 300.00000 0.00000 1 -ACC 7 310.00000 1.00000 1 -ACC 8 320.00000 1.00000 1 -ACC 9 330.00000 0.00000 1 -ACC 10 340.00000 0.00000 1 -ACC 11 350.00000 1.00000 1 -ACC 12 360.00000 1.00000 1 -ACC 13 370.00000 0.00000 1 -ACC 14 380.00000 1.00000 1 -ACC 15 390.00000 1.00000 1 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - acceleration/energy drift too large 5.93513861650592 - 28.6617519856178 split increased to 2 itime 100016 - itsplit 1 - acceleration/energy drift too large 2.94593026509243 - 12.3655833324725 split increased to 2 itime 101359 - itsplit 1 - acceleration/energy drift too large 6.85096607318400 - 16.1916115655967 split increased to 2 itime 101607 - itsplit 1 - acceleration/energy drift too large 4.00665737220926 - 10.4724172143073 split increased to 2 itime 102032 - itsplit 1 - acceleration/energy drift too large 14.5894834372748 - 86.3816252343415 split increased to 2 itime 103865 - itsplit 1 - acceleration/energy drift too large 10.2762851503161 - 41.9569320621232 split increased to 2 itime 104075 - itsplit 1 - acceleration/energy drift too large 4.80084841317229 - 23.1564792277737 split increased to 2 itime 104835 - itsplit 1 - acceleration/energy drift too large 4.41273995891279 - 11.7499164487429 split increased to 2 itime 109082 - itsplit 1 - acceleration/energy drift too large 6.27497541749042 - 29.5466499150606 split increased to 2 itime 109370 - itsplit 1 - acceleration/energy drift too large 10.9288674887910 - 59.2983868505591 split increased to 2 itime 109974 - itsplit 1 - acceleration/energy drift too large 2.16038961536281 - 10.7169239739392 split increased to 4 itime 109974 - itsplit 2 -Velocities reset to random values, time 21999.80 - acceleration/energy drift too large 7.81955046533018 - 26.8815326563844 split increased to 2 itime 112048 - itsplit 1 - acceleration/energy drift too large 3.73239621850074 - 11.3653365630248 split increased to 2 itime 112232 - itsplit 1 - acceleration/energy drift too large 9.82379670533331 - 37.5035161702640 split increased to 2 itime 112476 - itsplit 1 - acceleration/energy drift too large 2.53846855487312 - 19.5369737269602 split increased to 2 itime 113731 - itsplit 1 - acceleration/energy drift too large 6.00017138967663 - 21.2149693982569 split increased to 2 itime 114147 - itsplit 1 - acceleration/energy drift too large 2.83424196424195 - 14.9154243170554 split increased to 2 itime 114509 - itsplit 1 - acceleration/energy drift too large 5.39887429826091 - 11.1762309159555 split increased to 2 itime 115668 - itsplit 1 - acceleration/energy drift too large 8.59665291109067 - 25.9403058332849 split increased to 2 itime 116009 - itsplit 1 - acceleration/energy drift too large 6.17572227741080 - 25.4229300857791 split increased to 2 itime 116339 - itsplit 1 - acceleration/energy drift too large 6.38082623100020 - 24.0244138542674 split increased to 2 itime 116673 - itsplit 1 - acceleration/energy drift too large 6.35706181151403 - 15.3336143372090 split increased to 2 itime 119988 - itsplit 1 - acceleration/energy drift too large 1.54739777903459 - 10.7944751574952 split increased to 2 itime 119989 - itsplit 1 -Velocities reset to random values, time 23999.80 - acceleration/energy drift too large 11.0010705884253 - 46.5779190582905 split increased to 2 itime 120512 - itsplit 1 - acceleration/energy drift too large 2.34923675270493 - 10.9180234866370 split increased to 4 itime 120512 - itsplit 1 - acceleration/energy drift too large 7.04039121924300 - 17.4258150115111 split increased to 2 itime 122316 - itsplit 1 - acceleration/energy drift too large 5.84358182125819 - 12.7813766302032 split increased to 2 itime 125349 - itsplit 1 - acceleration/energy drift too large 5.19424816312189 - 20.4866154686175 split increased to 2 itime 126456 - itsplit 1 - acceleration/energy drift too large 4.35287088828554 - 14.2069493374309 split increased to 2 itime 128321 - itsplit 1 -Velocities reset to random values, time 25999.80 - acceleration/energy drift too large 5.25633533942894 - 15.0106742155530 split increased to 2 itime 130434 - itsplit 1 - acceleration/energy drift too large 6.42028889526217 - 14.4641310781880 split increased to 2 itime 130633 - itsplit 1 - acceleration/energy drift too large 6.65178379409921 - 13.7281121403279 split increased to 2 itime 131765 - itsplit 1 - acceleration/energy drift too large 4.08022818983795 - 19.2277258434627 split increased to 2 itime 132882 - itsplit 1 - acceleration/energy drift too large 11.3484812103328 - 38.4698220595935 split increased to 2 itime 134236 - itsplit 1 - acceleration/energy drift too large 5.61667785063145 - 36.3992357739707 split increased to 2 itime 134747 - itsplit 1 - acceleration/energy drift too large 4.22149402461153 - 10.8482933436149 split increased to 2 itime 137351 - itsplit 1 - acceleration/energy drift too large 6.53074198772612 - 12.8466323253727 split increased to 2 itime 139757 - itsplit 1 -Velocities reset to random values, time 27999.80 - acceleration/energy drift too large 4.74274763022155 - 15.2298569992084 split increased to 2 itime 140869 - itsplit 1 - acceleration/energy drift too large 5.95782169053832 - 28.9657311437838 split increased to 2 itime 142748 - itsplit 1 - acceleration/energy drift too large 5.33942237581445 - 16.0537144434226 split increased to 2 itime 145120 - itsplit 1 - acceleration/energy drift too large 4.54326669871440 - 11.3018941500642 split increased to 2 itime 145121 - itsplit 1 - acceleration/energy drift too large 3.34616009287506 - 11.7541504457757 split increased to 2 itime 145281 - itsplit 1 -Velocities reset to random values, time 29999.80 - acceleration/energy drift too large 6.43038530834879 - 12.5442460561467 split increased to 2 itime 151009 - itsplit 1 - acceleration/energy drift too large 6.19973014860350 - 19.4112251401803 split increased to 2 itime 151972 - itsplit 1 - acceleration/energy drift too large 6.33583528104485 - 15.3237929055735 split increased to 2 itime 152256 - itsplit 1 - acceleration/energy drift too large 3.63929133923816 - 25.5958109542901 split increased to 2 itime 155054 - itsplit 1 - acceleration/energy drift too large 8.87287164191711 - 26.6476373100856 split increased to 2 itime 159090 - itsplit 1 -Velocities reset to random values, time 31999.80 - acceleration/energy drift too large 6.43756754349056 - 12.4639955923611 split increased to 2 itime 160143 - itsplit 1 - acceleration/energy drift too large 8.54074061935143 - 38.8896467105338 split increased to 2 itime 161616 - itsplit 1 - acceleration/energy drift too large 4.15346706307488 - 12.9384953808585 split increased to 2 itime 162979 - itsplit 1 - acceleration/energy drift too large 3.22507840657782 - 21.8696680239266 split increased to 2 itime 163693 - itsplit 1 - acceleration/energy drift too large 11.3373818760639 - 61.3711293688740 split increased to 2 itime 164162 - itsplit 1 - acceleration/energy drift too large 5.76667701443613 - 10.6053686606900 split increased to 2 itime 164748 - itsplit 1 - acceleration/energy drift too large 9.15119565839555 - 38.3162835942076 split increased to 2 itime 166097 - itsplit 1 - acceleration/energy drift too large 6.92476812983487 - 21.6947704388162 split increased to 2 itime 166911 - itsplit 1 -Velocities reset to random values, time 33999.80 - acceleration/energy drift too large 4.00016352213372 - 11.0005566533539 split increased to 2 itime 170564 - itsplit 1 - acceleration/energy drift too large 13.6903024510036 - 71.2350598652297 split increased to 2 itime 170738 - itsplit 1 - acceleration/energy drift too large 1.98781785735850 - 14.6366954123303 split increased to 2 itime 170739 - itsplit 1 - acceleration/energy drift too large 4.71114892543482 - 13.3897481617229 split increased to 2 itime 173020 - itsplit 1 - acceleration/energy drift too large 8.05126115324831 - 31.8173798908278 split increased to 2 itime 173065 - itsplit 1 - acceleration/energy drift too large 2.48211251624321 - 23.8172756503275 split increased to 2 itime 173444 - itsplit 1 - acceleration/energy drift too large 6.56774922332209 - 12.8859889422153 split increased to 2 itime 174785 - itsplit 1 - acceleration/energy drift too large 4.70625978689595 - 10.3565054674371 split increased to 2 itime 175454 - itsplit 1 - acceleration/energy drift too large 7.68385958718392 - 24.6476599890223 split increased to 2 itime 176854 - itsplit 1 - acceleration/energy drift too large 4.37024122789862 - 13.1501246755790 split increased to 2 itime 177656 - itsplit 1 - acceleration/energy drift too large 1.00827975603581 - 10.5542970800050 split increased to 2 itime 179369 - itsplit 1 - acceleration/energy drift too large 4.85720462005250 - 10.9252798398133 split increased to 2 itime 179908 - itsplit 1 -Velocities reset to random values, time 35999.80 - acceleration/energy drift too large 7.10671792269137 - 22.9038076402771 split increased to 2 itime 182060 - itsplit 1 - acceleration/energy drift too large 10.5200658661234 - 61.5248511890765 split increased to 2 itime 182770 - itsplit 1 - acceleration/energy drift too large 2.51649869688141 - 10.2604927296180 split increased to 4 itime 182770 - itsplit 1 - acceleration/energy drift too large 2.38612819383852 - 13.2162310888593 split increased to 2 itime 183991 - itsplit 1 - acceleration/energy drift too large 4.08298336909932 - 10.7926649011513 split increased to 2 itime 184556 - itsplit 1 - acceleration/energy drift too large 2.43503234596461 - 12.9879309784479 split increased to 2 itime 185485 - itsplit 1 - acceleration/energy drift too large 2.85236851200964 - 12.8960888455026 split increased to 2 itime 185664 - itsplit 1 - acceleration/energy drift too large 4.11973854650120 - 12.7639093424629 split increased to 2 itime 188385 - itsplit 1 - acceleration/energy drift too large 4.51550758035281 - 22.3944965672669 split increased to 2 itime 189648 - itsplit 1 - acceleration/energy drift too large 6.60119818828983 - 28.6774426858893 split increased to 2 itime 189876 - itsplit 1 -Velocities reset to random values, time 37999.80 - acceleration/energy drift too large 6.16274881873996 - 24.7551962705497 split increased to 2 itime 190447 - itsplit 1 - acceleration/energy drift too large 2.14411673387550 - 16.7185591162685 split increased to 2 itime 190448 - itsplit 1 - acceleration/energy drift too large 12.7213070586935 - 78.4196782354728 split increased to 2 itime 191414 - itsplit 1 - acceleration/energy drift too large 4.79174427316840 - 17.0975258531082 split increased to 2 itime 196621 - itsplit 1 - acceleration/energy drift too large 2.18147054637810 - 11.7577308544435 split increased to 2 itime 196622 - itsplit 1 - acceleration/energy drift too large 2.74378588988487 - 22.0246636849097 split increased to 2 itime 196839 - itsplit 1 - acceleration/energy drift too large 8.05194057782343 - 18.5257176066138 split increased to 2 itime 197733 - itsplit 1 -Velocities reset to random values, time 39999.80 - REMD synchro at 200000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 83.2929687500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - NREP 16 -ACC 1 250.00000 0.50000 2 -ACC 2 260.00000 0.00000 2 -ACC 3 270.00000 1.00000 2 -ACC 4 280.00000 0.50000 2 -ACC 5 290.00000 0.50000 2 -ACC 6 300.00000 0.50000 2 -ACC 7 310.00000 0.50000 2 -ACC 8 320.00000 1.00000 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 0.50000 2 -ACC 14 380.00000 1.00000 2 -ACC 15 390.00000 1.00000 2 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - acceleration/energy drift too large 4.59408864483122 - 12.0558249348045 split increased to 2 itime 203579 - itsplit 1 - acceleration/energy drift too large 2.73599250700779 - 14.8626669014985 split increased to 2 itime 204282 - itsplit 1 - acceleration/energy drift too large 8.31634426661832 - 29.4255928278135 split increased to 2 itime 205286 - itsplit 1 - acceleration/energy drift too large 1.54625494677873 - 15.1624323911780 split increased to 2 itime 205287 - itsplit 1 - acceleration/energy drift too large 8.66182718985187 - 33.1905490207592 split increased to 2 itime 205685 - itsplit 1 - acceleration/energy drift too large 9.13092632729939 - 37.2074484278480 split increased to 2 itime 205833 - itsplit 1 - acceleration/energy drift too large 0.709681188924940 - 12.9865617346389 split increased to 2 itime 205834 - itsplit 1 - acceleration/energy drift too large 3.92634174259366 - 10.7024357862876 split increased to 2 itime 207419 - itsplit 1 - acceleration/energy drift too large 10.9148485597084 - 43.4457948255316 split increased to 2 itime 208334 - itsplit 1 - acceleration/energy drift too large 2.44718186008993 - 11.8035333163884 split increased to 2 itime 209422 - itsplit 1 - acceleration/energy drift too large 5.01763661395249 - 16.7922727245692 split increased to 2 itime 209868 - itsplit 1 -Velocities reset to random values, time 41999.80 - acceleration/energy drift too large 6.61929499240186 - 30.6306170475971 split increased to 2 itime 210383 - itsplit 1 - acceleration/energy drift too large 4.28360811516255 - 25.9749345627328 split increased to 2 itime 211084 - itsplit 1 - acceleration/energy drift too large 5.01466805108561 - 17.1365180315037 split increased to 2 itime 212605 - itsplit 1 - acceleration/energy drift too large 7.80601320907850 - 29.6763213268298 split increased to 2 itime 214578 - itsplit 1 - acceleration/energy drift too large 2.60999942929025 - 10.0848303222503 split increased to 2 itime 215155 - itsplit 1 - acceleration/energy drift too large 3.86666704245465 - 11.3807625264393 split increased to 2 itime 217152 - itsplit 1 - acceleration/energy drift too large 6.39539977336902 - 26.8394914157008 split increased to 2 itime 218225 - itsplit 1 - acceleration/energy drift too large 1.96001737983379 - 10.0630460940503 split increased to 2 itime 219788 - itsplit 1 - acceleration/energy drift too large 2.93444586528398 - 10.5828683706290 split increased to 2 itime 219841 - itsplit 1 -Velocities reset to random values, time 43999.80 - acceleration/energy drift too large 2.40328511949559 - 17.9483934762652 split increased to 2 itime 220716 - itsplit 1 - acceleration/energy drift too large 6.45258462901250 - 26.0945023333158 split increased to 2 itime 221270 - itsplit 1 - acceleration/energy drift too large 4.23308996684634 - 11.3576310528166 split increased to 2 itime 223538 - itsplit 1 - acceleration/energy drift too large 3.81906414352634 - 10.3732287061085 split increased to 2 itime 223737 - itsplit 1 - acceleration/energy drift too large 4.41439393141235 - 24.1668518266648 split increased to 2 itime 224917 - itsplit 1 - acceleration/energy drift too large 10.0475752078166 - 23.2109597267737 split increased to 2 itime 224988 - itsplit 1 - acceleration/energy drift too large 4.71864488720977 - 11.3845369327899 split increased to 2 itime 224997 - itsplit 1 - acceleration/energy drift too large 9.42857395214169 - 41.2904650673104 split increased to 2 itime 225050 - itsplit 1 - acceleration/energy drift too large 8.72888190628566 - 17.7411147950760 split increased to 2 itime 225079 - itsplit 1 - acceleration/energy drift too large 4.72254076388948 - 19.9287877633090 split increased to 2 itime 225554 - itsplit 1 - acceleration/energy drift too large 5.11461192891853 - 10.0833881500307 split increased to 2 itime 226213 - itsplit 1 - acceleration/energy drift too large 6.02186855813688 - 14.1461510643558 split increased to 2 itime 228436 - itsplit 1 - acceleration/energy drift too large 4.22773033160916 - 10.7657976191876 split increased to 2 itime 228437 - itsplit 1 - acceleration/energy drift too large 4.64580189624746 - 10.2839101455895 split increased to 2 itime 228575 - itsplit 1 - acceleration/energy drift too large 3.83421492760248 - 10.7794029084714 split increased to 2 itime 228877 - itsplit 1 -Velocities reset to random values, time 45999.80 - acceleration/energy drift too large 3.52957986556487 - 13.2228438469939 split increased to 2 itime 232198 - itsplit 1 - acceleration/energy drift too large 6.07188116802746 - 17.5134476134337 split increased to 2 itime 232793 - itsplit 1 - acceleration/energy drift too large 10.8480853805683 - 49.0908290277122 split increased to 2 itime 235530 - itsplit 1 -Velocities reset to random values, time 47999.80 - acceleration/energy drift too large 13.2618711901055 - 91.2655369239421 split increased to 2 itime 241114 - itsplit 1 - acceleration/energy drift too large 4.12182398472707 - 11.1157352057395 split increased to 2 itime 243457 - itsplit 1 - acceleration/energy drift too large 5.73062772146030 - 16.4048233684658 split increased to 2 itime 244659 - itsplit 1 - acceleration/energy drift too large 9.74884741322674 - 50.8996772598169 split increased to 2 itime 245328 - itsplit 1 - acceleration/energy drift too large 2.22064606371448 - 12.4207600938281 split increased to 2 itime 247770 - itsplit 1 - acceleration/energy drift too large 5.62712609459097 - 14.1082468589472 split increased to 2 itime 248340 - itsplit 1 - acceleration/energy drift too large 11.3888014403052 - 63.1921565033428 split increased to 2 itime 249171 - itsplit 1 - acceleration/energy drift too large 9.55296981923448 - 47.0886399813410 split increased to 2 itime 249899 - itsplit 1 -Velocities reset to random values, time 49999.80 - acceleration/energy drift too large 3.60019377253538 - 12.0982817526574 split increased to 2 itime 251165 - itsplit 1 - acceleration/energy drift too large 7.85852692877818 - 11.0225081594300 split increased to 2 itime 251879 - itsplit 1 - acceleration/energy drift too large 6.51078874740090 - 15.0566397848030 split increased to 2 itime 251913 - itsplit 1 - acceleration/energy drift too large 2.99105013230266 - 10.0380446871612 split increased to 2 itime 252018 - itsplit 1 - acceleration/energy drift too large 14.5686698663935 - 84.5112170410911 split increased to 2 itime 254905 - itsplit 1 - acceleration/energy drift too large 3.79612407938973 - 22.3130820797425 split increased to 4 itime 254905 - itsplit 2 - acceleration/energy drift too large 3.65341353705152 - 10.4669418688403 split increased to 2 itime 255098 - itsplit 1 - acceleration/energy drift too large 6.03706093738253 - 41.2153436311167 split increased to 2 itime 256695 - itsplit 1 - acceleration/energy drift too large 3.66186584358054 - 12.8922563820257 split increased to 2 itime 256699 - itsplit 1 - acceleration/energy drift too large 6.10161337453991 - 37.2340783168568 split increased to 2 itime 256748 - itsplit 1 - acceleration/energy drift too large 5.89309428021383 - 14.6005416015485 split increased to 2 itime 256812 - itsplit 1 - acceleration/energy drift too large 0.908541415452403 - 10.0858359465829 split increased to 2 itime 256813 - itsplit 1 - acceleration/energy drift too large 7.10032154667374 - 16.6927546409451 split increased to 2 itime 257040 - itsplit 1 - acceleration/energy drift too large 2.40321301573065 - 13.6082964558467 split increased to 2 itime 257084 - itsplit 1 -Velocities reset to random values, time 51999.80 - acceleration/energy drift too large 2.60968315976693 - 12.6976307936141 split increased to 2 itime 261071 - itsplit 1 - acceleration/energy drift too large 3.73132968750636 - 12.7070406502369 split increased to 2 itime 262016 - itsplit 1 - acceleration/energy drift too large 5.13912045107119 - 15.0972899055288 split increased to 2 itime 263749 - itsplit 1 - acceleration/energy drift too large 7.86486063776132 - 17.6202122391229 split increased to 2 itime 264940 - itsplit 1 - acceleration/energy drift too large 6.21532916950030 - 17.2608699248967 split increased to 2 itime 266431 - itsplit 1 - acceleration/energy drift too large 3.73033151712000 - 11.2947928872528 split increased to 2 itime 269847 - itsplit 1 -Velocities reset to random values, time 53999.80 - acceleration/energy drift too large 3.99540200963912 - 11.8667209490179 split increased to 2 itime 270182 - itsplit 1 - acceleration/energy drift too large 9.26636066801333 - 41.8287750555397 split increased to 2 itime 271467 - itsplit 1 - acceleration/energy drift too large 7.12789968032941 - 24.4758982889634 split increased to 2 itime 271616 - itsplit 1 - acceleration/energy drift too large 5.03595023147757 - 20.4736188711624 split increased to 2 itime 272923 - itsplit 1 - acceleration/energy drift too large 4.25125100078329 - 20.1886027671162 split increased to 2 itime 273094 - itsplit 1 - acceleration/energy drift too large 4.75993481613499 - 11.8001263173960 split increased to 2 itime 274240 - itsplit 1 - acceleration/energy drift too large 3.71357339631975 - 33.1825902947021 split increased to 2 itime 274301 - itsplit 1 - acceleration/energy drift too large 5.89622793858152 - 30.1206116496957 split increased to 2 itime 274420 - itsplit 1 - acceleration/energy drift too large 6.77615095227000 - 13.3108336258807 split increased to 2 itime 275814 - itsplit 1 - acceleration/energy drift too large 6.23632689023794 - 16.7098632690357 split increased to 2 itime 275856 - itsplit 1 - acceleration/energy drift too large 3.67804550555980 - 31.4810039435326 split increased to 2 itime 276570 - itsplit 1 - acceleration/energy drift too large 8.45494725703595 - 23.0536492087727 split increased to 2 itime 277933 - itsplit 1 - acceleration/energy drift too large 5.48911458393291 - 10.5103165860132 split increased to 2 itime 278844 - itsplit 1 - acceleration/energy drift too large 7.40105036254575 - 16.0689853102769 split increased to 2 itime 278847 - itsplit 1 - acceleration/energy drift too large 6.10554939066468 - 40.6718336250730 split increased to 2 itime 279118 - itsplit 1 -Velocities reset to random values, time 55999.80 - acceleration/energy drift too large 3.28537470410276 - 20.6747400121524 split increased to 2 itime 281765 - itsplit 1 - acceleration/energy drift too large 4.70342065008458 - 15.9989645918771 split increased to 2 itime 283859 - itsplit 1 - acceleration/energy drift too large 5.84140696777540 - 20.4774264195300 split increased to 2 itime 284762 - itsplit 1 - acceleration/energy drift too large 2.03082158198540 - 11.2720725752092 split increased to 2 itime 287493 - itsplit 1 - acceleration/energy drift too large 7.00309966683752 - 16.0617861935087 split increased to 2 itime 287606 - itsplit 1 -Velocities reset to random values, time 57999.80 - acceleration/energy drift too large 6.22308905806400 - 15.1466023622204 split increased to 2 itime 291339 - itsplit 1 - acceleration/energy drift too large 9.70117018326357 - 41.4822538094974 split increased to 2 itime 292002 - itsplit 1 - acceleration/energy drift too large 9.75868237189028 - 63.6387826163161 split increased to 2 itime 292093 - itsplit 1 - acceleration/energy drift too large 6.14325235360887 - 11.1826495498602 split increased to 2 itime 293284 - itsplit 1 - acceleration/energy drift too large 3.76747310928708 - 13.4650618907294 split increased to 2 itime 294149 - itsplit 1 - acceleration/energy drift too large 5.01265935279020 - 11.9943450533954 split increased to 2 itime 294539 - itsplit 1 - acceleration/energy drift too large 9.16741338746442 - 44.3606984722091 split increased to 2 itime 294839 - itsplit 1 - acceleration/energy drift too large 4.23353641133757 - 20.9119667288597 split increased to 2 itime 294979 - itsplit 1 - acceleration/energy drift too large 3.53076040140374 - 11.3639811419579 split increased to 2 itime 294980 - itsplit 1 - acceleration/energy drift too large 7.36707832486697 - 20.7367661850704 split increased to 2 itime 298157 - itsplit 1 - acceleration/energy drift too large 6.94842563034066 - 15.5955651015081 split increased to 2 itime 298877 - itsplit 1 - acceleration/energy drift too large 1.65154538894140 - 10.1972097545943 split increased to 2 itime 298979 - itsplit 1 - acceleration/energy drift too large 7.15185215344458 - 13.5153996844075 split increased to 2 itime 299251 - itsplit 1 -Velocities reset to random values, time 59999.80 - REMD synchro at 300000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 125.699218750000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - NREP 16 -ACC 1 250.00000 0.66667 3 -ACC 2 260.00000 0.00000 3 -ACC 3 270.00000 1.00000 3 -ACC 4 280.00000 0.33333 3 -ACC 5 290.00000 0.33333 3 -ACC 6 300.00000 0.66667 3 -ACC 7 310.00000 0.66667 3 -ACC 8 320.00000 0.66667 3 -ACC 9 330.00000 0.33333 3 -ACC 10 340.00000 0.66667 3 -ACC 11 350.00000 1.00000 3 -ACC 12 360.00000 1.00000 3 -ACC 13 370.00000 0.66667 3 -ACC 14 380.00000 1.00000 3 -ACC 15 390.00000 1.00000 3 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - acceleration/energy drift too large 6.14036705770926 - 18.0199551501946 split increased to 2 itime 305267 - itsplit 1 - acceleration/energy drift too large 4.26377192331095 - 13.4952974061908 split increased to 2 itime 305406 - itsplit 1 - acceleration/energy drift too large 5.47006528594019 - 18.6119922012360 split increased to 2 itime 305913 - itsplit 1 - acceleration/energy drift too large 4.36090742371089 - 16.0707712500590 split increased to 2 itime 307806 - itsplit 1 - acceleration/energy drift too large 5.78933950278265 - 15.4887855891323 split increased to 2 itime 308067 - itsplit 1 - acceleration/energy drift too large 6.00010328017043 - 17.9279340627604 split increased to 2 itime 309665 - itsplit 1 - acceleration/energy drift too large 3.24541600676081 - 10.2002976141646 split increased to 2 itime 309907 - itsplit 1 -Velocities reset to random values, time 61999.80 - acceleration/energy drift too large 1.57988619191636 - 15.8076830206352 split increased to 2 itime 310385 - itsplit 1 - acceleration/energy drift too large 8.18014635192363 - 28.0593848813975 split increased to 2 itime 312985 - itsplit 1 - acceleration/energy drift too large 2.33150861681571 - 11.4815032368564 split increased to 2 itime 313167 - itsplit 1 - acceleration/energy drift too large 7.86916827700445 - 30.9957201611157 split increased to 2 itime 314554 - itsplit 1 - acceleration/energy drift too large 10.6617905701826 - 46.6034537820851 split increased to 2 itime 315154 - itsplit 1 - acceleration/energy drift too large 3.66440750901955 - 20.4676098657149 split increased to 2 itime 315481 - itsplit 1 -Velocities reset to random values, time 63999.80 - acceleration/energy drift too large 2.39463220234441 - 10.4728553312615 split increased to 2 itime 322451 - itsplit 1 - acceleration/energy drift too large 7.13329635658139 - 20.2276122837697 split increased to 2 itime 323751 - itsplit 1 - acceleration/energy drift too large 3.12073042991107 - 23.8058701954618 split increased to 2 itime 324262 - itsplit 1 - acceleration/energy drift too large 4.95127578640813 - 13.6277428912764 split increased to 2 itime 326405 - itsplit 1 - acceleration/energy drift too large 3.94302510404216 - 14.3050194790243 split increased to 2 itime 326516 - itsplit 1 - acceleration/energy drift too large 7.70336276126331 - 30.4653326645627 split increased to 2 itime 327311 - itsplit 1 - acceleration/energy drift too large 2.14945731392158 - 11.0402503418114 split increased to 2 itime 329749 - itsplit 1 - acceleration/energy drift too large 1.96598025355131 - 11.1611501389205 split increased to 2 itime 329992 - itsplit 1 -Velocities reset to random values, time 65999.80 - acceleration/energy drift too large 4.51681682489947 - 19.2612884956617 split increased to 2 itime 331485 - itsplit 1 - acceleration/energy drift too large 6.99338235112554 - 17.8366713951685 split increased to 2 itime 334848 - itsplit 1 - acceleration/energy drift too large 2.92502706654216 - 20.2546769500537 split increased to 2 itime 335356 - itsplit 1 -Velocities reset to random values, time 67999.80 - acceleration/energy drift too large 2.96714410237503 - 18.0797101620718 split increased to 2 itime 340415 - itsplit 1 - acceleration/energy drift too large 4.89200580561368 - 12.4782613433584 split increased to 2 itime 340717 - itsplit 1 - acceleration/energy drift too large 6.04257981154011 - 17.8783583247033 split increased to 2 itime 342837 - itsplit 1 - acceleration/energy drift too large 5.62826106164419 - 12.5200900481570 split increased to 2 itime 343711 - itsplit 1 - acceleration/energy drift too large 5.10306475401487 - 15.4530311069751 split increased to 2 itime 344168 - itsplit 1 - acceleration/energy drift too large 3.94565809800341 - 12.5619675057818 split increased to 2 itime 344284 - itsplit 1 - acceleration/energy drift too large 4.15608875696153 - 13.5389651061581 split increased to 2 itime 345458 - itsplit 1 - acceleration/energy drift too large 2.91810714105702 - 11.2916217265935 split increased to 2 itime 345531 - itsplit 1 - acceleration/energy drift too large 4.65018698442269 - 14.8375637397349 split increased to 2 itime 346191 - itsplit 1 - acceleration/energy drift too large 3.28861495752257 - 23.0785264685811 split increased to 2 itime 348769 - itsplit 1 -Velocities reset to random values, time 69999.80 - acceleration/energy drift too large 12.9616498873059 - 66.4267814274533 split increased to 2 itime 352358 - itsplit 1 - acceleration/energy drift too large 6.07400056543139 - 18.7799226327284 split increased to 2 itime 356563 - itsplit 1 - acceleration/energy drift too large 3.45844607215838 - 16.9349894955048 split increased to 2 itime 359360 - itsplit 1 -Velocities reset to random values, time 71999.80 - acceleration/energy drift too large 5.94407265041726 - 18.6685796854342 split increased to 2 itime 360756 - itsplit 1 - acceleration/energy drift too large 4.70979344926379 - 11.5727969939442 split increased to 2 itime 360797 - itsplit 1 - acceleration/energy drift too large 9.64906636289422 - 41.9436076684552 split increased to 2 itime 362960 - itsplit 1 - acceleration/energy drift too large 4.37678529242110 - 11.6873090123918 split increased to 2 itime 363553 - itsplit 1 - acceleration/energy drift too large 2.77686498537882 - 16.2459969887775 split increased to 2 itime 364280 - itsplit 1 - acceleration/energy drift too large 7.82079694629768 - 20.0562560642309 split increased to 2 itime 366028 - itsplit 1 - acceleration/energy drift too large 6.38154922365337 - 19.2648740453593 split increased to 2 itime 367671 - itsplit 1 - acceleration/energy drift too large 2.98815639133230 - 18.8168906719715 split increased to 2 itime 368714 - itsplit 1 - acceleration/energy drift too large 3.87520211940088 - 16.3862869932882 split increased to 2 itime 368738 - itsplit 1 - acceleration/energy drift too large 7.33452635636827 - 22.2992974869247 split increased to 2 itime 369611 - itsplit 1 -Velocities reset to random values, time 73999.80 - acceleration/energy drift too large 4.23353208436053 - 13.0007702478467 split increased to 2 itime 371854 - itsplit 1 - acceleration/energy drift too large 12.9107381885432 - 73.9069129695839 split increased to 2 itime 373997 - itsplit 1 - acceleration/energy drift too large 2.56556741948068 - 12.3639539515507 split increased to 4 itime 373997 - itsplit 1 - acceleration/energy drift too large 3.80366785571198 - 12.2139021895036 split increased to 2 itime 374953 - itsplit 1 - acceleration/energy drift too large 3.19929708427991 - 19.4881951369311 split increased to 2 itime 376436 - itsplit 1 - acceleration/energy drift too large 6.81607910776819 - 25.2599476544377 split increased to 2 itime 377164 - itsplit 1 - acceleration/energy drift too large 8.10144085502464 - 30.0271609870526 split increased to 2 itime 379412 - itsplit 1 -Velocities reset to random values, time 75999.80 - acceleration/energy drift too large 6.32978937783952 - 15.4512994858330 split increased to 2 itime 383375 - itsplit 1 - acceleration/energy drift too large 3.08494460271988 - 19.1132284606523 split increased to 2 itime 383623 - itsplit 1 -Velocities reset to random values, time 77999.80 - acceleration/energy drift too large 3.53196403810627 - 26.9094464923746 split increased to 2 itime 391200 - itsplit 1 - acceleration/energy drift too large 5.81718668468991 - 13.0330358004952 split increased to 2 itime 392321 - itsplit 1 - acceleration/energy drift too large 7.25426995272764 - 19.8179378851695 split increased to 2 itime 394326 - itsplit 1 - acceleration/energy drift too large 5.68010372457845 - 19.3336631199910 split increased to 2 itime 395184 - itsplit 1 - acceleration/energy drift too large 7.44491788150884 - 18.0916627175266 split increased to 2 itime 395697 - itsplit 1 - acceleration/energy drift too large 5.02901589418160 - 15.2021112595187 split increased to 2 itime 396477 - itsplit 1 -Velocities reset to random values, time 79999.80 - REMD synchro at 400000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 166.960937500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - NREP 16 -ACC 1 250.00000 0.75000 4 -ACC 2 260.00000 0.00000 4 -ACC 3 270.00000 0.75000 4 -ACC 4 280.00000 0.25000 4 -ACC 5 290.00000 0.25000 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 0.25000 4 -ACC 10 340.00000 0.75000 4 -ACC 11 350.00000 1.00000 4 -ACC 12 360.00000 1.00000 4 -ACC 13 370.00000 0.75000 4 -ACC 14 380.00000 0.75000 4 -ACC 15 390.00000 1.00000 4 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - acceleration/energy drift too large 2.59780856560672 - 11.0817550876666 split increased to 2 itime 400004 - itsplit 1 - acceleration/energy drift too large 2.44559029483404 - 10.9124147043117 split increased to 2 itime 400085 - itsplit 1 - acceleration/energy drift too large 5.68818357288487 - 20.5361782478856 split increased to 2 itime 400400 - itsplit 1 - acceleration/energy drift too large 5.05734016575414 - 13.6295437219163 split increased to 2 itime 401309 - itsplit 1 - acceleration/energy drift too large 1.86254780196559 - 10.7681277520174 split increased to 2 itime 401310 - itsplit 1 - acceleration/energy drift too large 5.77747979903795 - 36.0645897333760 split increased to 2 itime 402402 - itsplit 1 - acceleration/energy drift too large 4.00144038270504 - 13.8135429047821 split increased to 2 itime 402737 - itsplit 1 - acceleration/energy drift too large 4.29866175957193 - 10.0976949757903 split increased to 2 itime 404479 - itsplit 1 - acceleration/energy drift too large 6.41008463083451 - 13.7772260179748 split increased to 2 itime 405234 - itsplit 1 - acceleration/energy drift too large 3.65977818250669 - 21.5112992670215 split increased to 2 itime 407060 - itsplit 1 - acceleration/energy drift too large 2.90222860612122 - 17.7471796738947 split increased to 2 itime 407456 - itsplit 1 - acceleration/energy drift too large 1.98624372560750 - 11.0656152878900 split increased to 2 itime 407903 - itsplit 1 - acceleration/energy drift too large 5.58524217331859 - 20.8399337375896 split increased to 2 itime 408143 - itsplit 1 - acceleration/energy drift too large 12.5080707399777 - 81.2621738576996 split increased to 2 itime 408663 - itsplit 1 - acceleration/energy drift too large 4.30164184470336 - 13.6203251228429 split increased to 2 itime 408809 - itsplit 1 - acceleration/energy drift too large 5.34980338712054 - 12.4850829533231 split increased to 2 itime 408939 - itsplit 1 - acceleration/energy drift too large 5.31131125255454 - 26.6891083725577 split increased to 2 itime 409617 - itsplit 1 -Velocities reset to random values, time 81999.80 - acceleration/energy drift too large 6.60630620182258 - 10.4878867662942 split increased to 2 itime 411464 - itsplit 1 - acceleration/energy drift too large 5.45184442941929 - 12.1836684769349 split increased to 2 itime 411500 - itsplit 1 - acceleration/energy drift too large 4.49802478305205 - 16.6749389559801 split increased to 2 itime 412452 - itsplit 1 - acceleration/energy drift too large 2.38876176430168 - 16.6560142798763 split increased to 2 itime 414243 - itsplit 1 - acceleration/energy drift too large 7.04529849219812 - 16.3261240936741 split increased to 2 itime 414244 - itsplit 1 - acceleration/energy drift too large 8.08863020950185 - 16.5372075140584 split increased to 2 itime 414772 - itsplit 1 - acceleration/energy drift too large 2.42346890137440 - 10.9395480461588 split increased to 2 itime 416362 - itsplit 1 - acceleration/energy drift too large 5.61471500099901 - 16.4366665797215 split increased to 2 itime 417905 - itsplit 1 - acceleration/energy drift too large 5.79486989965426 - 14.4840979963871 split increased to 2 itime 418040 - itsplit 1 - acceleration/energy drift too large 3.72297878246984 - 11.6413738687437 split increased to 2 itime 419003 - itsplit 1 -Velocities reset to random values, time 83999.80 - acceleration/energy drift too large 2.92602109555918 - 10.8500017082320 split increased to 2 itime 420079 - itsplit 1 - acceleration/energy drift too large 3.03114352899790 - 12.2362804405950 split increased to 2 itime 420081 - itsplit 1 - acceleration/energy drift too large 2.35295543370644 - 11.3124450907815 split increased to 2 itime 420151 - itsplit 1 - acceleration/energy drift too large 3.50348613860968 - 10.5467273708566 split increased to 2 itime 420175 - itsplit 1 - acceleration/energy drift too large 2.82432865426328 - 10.3113332225141 split increased to 2 itime 420192 - itsplit 1 - acceleration/energy drift too large 2.70656074693697 - 10.0456760209242 split increased to 2 itime 421552 - itsplit 1 - acceleration/energy drift too large 2.46788759077814 - 10.1116659626759 split increased to 2 itime 421658 - itsplit 1 - acceleration/energy drift too large 3.67050297705873 - 10.0962372187293 split increased to 2 itime 426084 - itsplit 1 - acceleration/energy drift too large 3.97684964995184 - 10.7591533487442 split increased to 2 itime 426299 - itsplit 1 - acceleration/energy drift too large 9.25427866291566 - 38.2844338203228 split increased to 2 itime 426426 - itsplit 1 - acceleration/energy drift too large 2.68429290102680 - 10.5141228444183 split increased to 2 itime 429256 - itsplit 1 - acceleration/energy drift too large 5.47483933213597 - 25.5454150764071 split increased to 2 itime 429395 - itsplit 1 -Velocities reset to random values, time 85999.80 - acceleration/energy drift too large 5.85310064119882 - 16.4669841887824 split increased to 2 itime 431219 - itsplit 1 - acceleration/energy drift too large 6.61629535889058 - 14.6407177296350 split increased to 2 itime 431325 - itsplit 1 - acceleration/energy drift too large 4.22037690861979 - 11.0314101364106 split increased to 2 itime 432636 - itsplit 1 - acceleration/energy drift too large 6.30258627430140 - 16.7454931917144 split increased to 2 itime 437710 - itsplit 1 - acceleration/energy drift too large 4.93028585222448 - 10.1146828248222 split increased to 2 itime 438488 - itsplit 1 -Velocities reset to random values, time 87999.80 - acceleration/energy drift too large 5.70381729639942 - 18.3306074432939 split increased to 2 itime 440031 - itsplit 1 - acceleration/energy drift too large 1.73304160727283 - 15.2623764747987 split increased to 2 itime 440032 - itsplit 1 - acceleration/energy drift too large 4.56485756154144 - 10.3226744059756 split increased to 2 itime 441403 - itsplit 1 - acceleration/energy drift too large 8.34392273423473 - 37.6529947252206 split increased to 2 itime 441652 - itsplit 1 - acceleration/energy drift too large 14.5377310527035 - 93.8365599058750 split increased to 2 itime 441798 - itsplit 1 - acceleration/energy drift too large 4.80006721709591 - 12.1840925755445 split increased to 2 itime 441908 - itsplit 1 - acceleration/energy drift too large 4.26879957960456 - 15.0542603059793 split increased to 2 itime 442136 - itsplit 1 - acceleration/energy drift too large 5.81606763576605 - 11.3205012944265 split increased to 2 itime 442787 - itsplit 1 - acceleration/energy drift too large 6.68458225828296 - 16.0269377752747 split increased to 2 itime 443702 - itsplit 1 - acceleration/energy drift too large 1.08876571849410 - 11.3106978689261 split increased to 2 itime 444787 - itsplit 1 - acceleration/energy drift too large 4.60158225588970 - 12.8753355128081 split increased to 2 itime 445191 - itsplit 1 - acceleration/energy drift too large 5.71284368271182 - 13.0441493668053 split increased to 2 itime 446498 - itsplit 1 - acceleration/energy drift too large 4.08975449515228 - 11.1980395520096 split increased to 2 itime 448765 - itsplit 1 -Velocities reset to random values, time 89999.80 - acceleration/energy drift too large 5.51806760767473 - 10.0389181763390 split increased to 2 itime 451444 - itsplit 1 - acceleration/energy drift too large 4.89601834431224 - 15.3498037181972 split increased to 2 itime 451972 - itsplit 1 - acceleration/energy drift too large 6.23720488219205 - 17.1851054054325 split increased to 2 itime 452084 - itsplit 1 - acceleration/energy drift too large 4.58932054602775 - 18.7977500343322 split increased to 2 itime 452929 - itsplit 1 - acceleration/energy drift too large 5.56237123733507 - 12.7913744548320 split increased to 2 itime 453216 - itsplit 1 - acceleration/energy drift too large 3.58279615868732 - 15.2959406203168 split increased to 2 itime 453219 - itsplit 1 - acceleration/energy drift too large 11.1213772478023 - 46.3841950544220 split increased to 2 itime 453872 - itsplit 1 - acceleration/energy drift too large 4.13851622806596 - 10.6780468380809 split increased to 2 itime 454381 - itsplit 1 - acceleration/energy drift too large 3.74630404792018 - 10.6581469173462 split increased to 2 itime 454481 - itsplit 1 - acceleration/energy drift too large 4.82383104561475 - 17.6019974643713 split increased to 2 itime 459150 - itsplit 1 - acceleration/energy drift too large 3.45230359857573 - 23.0707364820223 split increased to 2 itime 459423 - itsplit 1 -Velocities reset to random values, time 91999.80 - acceleration/energy drift too large 7.55651341940125 - 14.3161472057622 split increased to 2 itime 461291 - itsplit 1 - acceleration/energy drift too large 2.84539568842633 - 10.0410781864573 split increased to 2 itime 461328 - itsplit 1 - acceleration/energy drift too large 5.09560757168631 - 24.7295693849353 split increased to 2 itime 461748 - itsplit 1 - acceleration/energy drift too large 8.88064083784093 - 30.2571500008540 split increased to 2 itime 464140 - itsplit 1 - acceleration/energy drift too large 13.0478806998572 - 65.6988585618023 split increased to 2 itime 464242 - itsplit 1 - acceleration/energy drift too large 5.73682788280344 - 14.3504756669256 split increased to 2 itime 464954 - itsplit 1 - acceleration/energy drift too large 7.06956444842371 - 30.1039942405940 split increased to 2 itime 467521 - itsplit 1 - acceleration/energy drift too large 3.66467429207180 - 10.9559110978075 split increased to 2 itime 469986 - itsplit 1 -Velocities reset to random values, time 93999.80 - acceleration/energy drift too large 3.19800585602260 - 21.7405857986595 split increased to 2 itime 470659 - itsplit 1 - acceleration/energy drift too large 8.85430114988912 - 23.2552825825834 split increased to 2 itime 472016 - itsplit 1 - acceleration/energy drift too large 2.35868460260603 - 15.3591816065782 split increased to 2 itime 472868 - itsplit 1 - acceleration/energy drift too large 6.00277478241406 - 13.0879192096663 split increased to 2 itime 473029 - itsplit 1 - acceleration/energy drift too large 6.03556984952876 - 14.4925823131893 split increased to 2 itime 474235 - itsplit 1 - acceleration/energy drift too large 8.03857879222263 - 31.3892393963778 split increased to 2 itime 475769 - itsplit 1 - acceleration/energy drift too large 2.68094275793852 - 14.4922156138871 split increased to 2 itime 476470 - itsplit 1 - acceleration/energy drift too large 1.64801565014529 - 10.9824660838088 split increased to 2 itime 477499 - itsplit 1 - acceleration/energy drift too large 3.01622375647000 - 17.5365461156522 split increased to 2 itime 477839 - itsplit 1 - acceleration/energy drift too large 5.67247664914790 - 17.1511889192023 split increased to 2 itime 478453 - itsplit 1 - acceleration/energy drift too large 4.12416409244210 - 25.2642031131087 split increased to 2 itime 478670 - itsplit 1 - acceleration/energy drift too large 2.81395930873809 - 17.9298693833074 split increased to 2 itime 479589 - itsplit 1 -Velocities reset to random values, time 95999.80 - acceleration/energy drift too large 9.71006888965418 - 43.5334053650288 split increased to 2 itime 482223 - itsplit 1 - acceleration/energy drift too large 2.35740672815709 - 12.0451634727567 split increased to 4 itime 482223 - itsplit 1 - acceleration/energy drift too large 5.74927957329776 - 12.6579481794377 split increased to 2 itime 484638 - itsplit 1 - acceleration/energy drift too large 9.78118034494031 - 28.2828310451464 split increased to 2 itime 484728 - itsplit 1 - acceleration/energy drift too large 9.68267321371970 - 42.3593847883843 split increased to 2 itime 485494 - itsplit 1 - acceleration/energy drift too large 4.42579350401370 - 10.2725395270998 split increased to 2 itime 485716 - itsplit 1 - acceleration/energy drift too large 3.18339360769986 - 10.8570910218073 split increased to 2 itime 485728 - itsplit 1 - acceleration/energy drift too large 6.44442385760056 - 18.6106258336047 split increased to 2 itime 486176 - itsplit 1 - acceleration/energy drift too large 6.51892020255872 - 32.4813134923197 split increased to 2 itime 486369 - itsplit 1 - acceleration/energy drift too large 4.22000676048773 - 13.6083323510623 split increased to 2 itime 488965 - itsplit 1 -Velocities reset to random values, time 97999.80 - acceleration/energy drift too large 11.3922384870131 - 56.5788223971007 split increased to 2 itime 492841 - itsplit 1 - acceleration/energy drift too large 8.92256670559727 - 22.8244283306071 split increased to 2 itime 494693 - itsplit 1 - acceleration/energy drift too large 2.39202541132213 - 12.9894383674737 split increased to 2 itime 495760 - itsplit 1 - acceleration/energy drift too large 7.61856327644377 - 24.5816129369387 split increased to 2 itime 496465 - itsplit 1 - acceleration/energy drift too large 6.63742434934600 - 18.8972686128190 split increased to 2 itime 497485 - itsplit 1 - acceleration/energy drift too large 4.91149919597901 - 12.6508427238783 split increased to 2 itime 498339 - itsplit 1 - acceleration/energy drift too large 8.14744608405261 - 15.1582373108203 split increased to 2 itime 498340 - itsplit 1 -Velocities reset to random values, time 99999.80 - REMD synchro at 500000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 208.019531250000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.60000 5 -ACC 2 260.00000 0.20000 5 -ACC 3 270.00000 0.60000 5 -ACC 4 280.00000 0.40000 5 -ACC 5 290.00000 0.20000 5 -ACC 6 300.00000 0.60000 5 -ACC 7 310.00000 0.60000 5 -ACC 8 320.00000 0.80000 5 -ACC 9 330.00000 0.20000 5 -ACC 10 340.00000 0.80000 5 -ACC 11 350.00000 1.00000 5 -ACC 12 360.00000 1.00000 5 -ACC 13 370.00000 0.80000 5 -ACC 14 380.00000 0.80000 5 -ACC 15 390.00000 1.00000 5 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - acceleration/energy drift too large 2.29854593647179 - 15.8073991672753 split increased to 2 itime 502036 - itsplit 1 - acceleration/energy drift too large 2.68244123688550 - 14.3841304167236 split increased to 2 itime 505566 - itsplit 1 - acceleration/energy drift too large 4.65532954366415 - 14.4118693418659 split increased to 2 itime 506140 - itsplit 1 - acceleration/energy drift too large 4.61616847401486 - 16.0163330007229 split increased to 2 itime 506641 - itsplit 1 - acceleration/energy drift too large 4.44252398805343 - 26.3863252590741 split increased to 2 itime 506748 - itsplit 1 - acceleration/energy drift too large 13.9011689252740 - 91.4367517490967 split increased to 2 itime 507465 - itsplit 1 - acceleration/energy drift too large 5.13146849765083 - 18.2873924962788 split increased to 2 itime 508916 - itsplit 1 - acceleration/energy drift too large 4.95627043395891 - 18.0115126956180 split increased to 2 itime 509723 - itsplit 1 -Velocities reset to random values, time 101999.80 - acceleration/energy drift too large 3.84433703809153 - 22.5672088375248 split increased to 2 itime 510507 - itsplit 1 - acceleration/energy drift too large 6.53086514334016 - 18.2161751623721 split increased to 2 itime 511824 - itsplit 1 - acceleration/energy drift too large 7.48775850056174 - 13.2996337620537 split increased to 2 itime 511999 - itsplit 1 - acceleration/energy drift too large 4.83672405247937 - 12.3172285924762 split increased to 2 itime 512064 - itsplit 1 - acceleration/energy drift too large 2.01039213881941 - 10.5616899804902 split increased to 2 itime 513320 - itsplit 1 - acceleration/energy drift too large 5.69768130593826 - 11.7203499283889 split increased to 2 itime 513345 - itsplit 1 - acceleration/energy drift too large 10.4388962180242 - 17.0499232887529 split increased to 2 itime 515387 - itsplit 1 - acceleration/energy drift too large 2.00605906306598 - 11.2345656324404 split increased to 2 itime 518083 - itsplit 1 - acceleration/energy drift too large 5.22358263004173 - 10.3120136805115 split increased to 2 itime 518914 - itsplit 1 - acceleration/energy drift too large 7.04738263776422 - 25.8308135932592 split increased to 2 itime 519452 - itsplit 1 - acceleration/energy drift too large 6.19172046198573 - 18.5340625898011 split increased to 2 itime 519610 - itsplit 1 -Velocities reset to random values, time 103999.80 - acceleration/energy drift too large 9.15583984836490 - 40.7986540351518 split increased to 2 itime 520138 - itsplit 1 - acceleration/energy drift too large 6.11449440120927 - 21.9391804943868 split increased to 2 itime 520740 - itsplit 1 - acceleration/energy drift too large 6.63329310400782 - 10.7404114349471 split increased to 2 itime 522426 - itsplit 1 - acceleration/energy drift too large 4.54392573270688 - 20.3173990323092 split increased to 2 itime 522875 - itsplit 1 - acceleration/energy drift too large 4.32796781107870 - 12.5181272050320 split increased to 2 itime 523912 - itsplit 1 - acceleration/energy drift too large 2.86690969790619 - 17.3250199877835 split increased to 2 itime 524531 - itsplit 1 - acceleration/energy drift too large 2.66042351249967 - 17.4602906145521 split increased to 2 itime 524635 - itsplit 1 - acceleration/energy drift too large 3.03376260683306 - 12.1273042308087 split increased to 2 itime 524866 - itsplit 1 - acceleration/energy drift too large 15.5665566425656 - 92.1298350872707 split increased to 2 itime 525065 - itsplit 1 - acceleration/energy drift too large 3.80566670085703 - 22.6288017754922 split increased to 4 itime 525065 - itsplit 2 - acceleration/energy drift too large 3.21188065043649 - 24.1923887637083 split increased to 2 itime 525241 - itsplit 1 - acceleration/energy drift too large 5.33488332081674 - 23.3004088071154 split increased to 2 itime 525341 - itsplit 1 - acceleration/energy drift too large 7.76754853743968 - 16.6916320522963 split increased to 2 itime 525908 - itsplit 1 - acceleration/energy drift too large 3.51661705443787 - 15.3784899372868 split increased to 2 itime 526521 - itsplit 1 - acceleration/energy drift too large 2.73003779070210 - 13.3923824299512 split increased to 2 itime 526523 - itsplit 1 - acceleration/energy drift too large 6.12758198296207 - 10.0770873123538 split increased to 2 itime 526549 - itsplit 1 - acceleration/energy drift too large 5.83522560849220 - 17.7403573889444 split increased to 2 itime 527116 - itsplit 1 - acceleration/energy drift too large 2.21808198084933 - 12.4536597915259 split increased to 2 itime 527830 - itsplit 1 - acceleration/energy drift too large 3.54022489694818 - 19.2599963082361 split increased to 2 itime 527909 - itsplit 1 - acceleration/energy drift too large 4.06285054297691 - 19.1489856324852 split increased to 2 itime 528239 - itsplit 1 - acceleration/energy drift too large 2.85156090899884 - 10.6591170184129 split increased to 2 itime 528276 - itsplit 1 - acceleration/energy drift too large 13.3122186917888 - 58.2408829202785 split increased to 2 itime 528541 - itsplit 1 - acceleration/energy drift too large 7.79023291509361 - 31.1485033964163 split increased to 2 itime 529199 - itsplit 1 -Velocities reset to random values, time 105999.80 - acceleration/energy drift too large 6.59343638359191 - 16.0513201315544 split increased to 2 itime 530268 - itsplit 1 - acceleration/energy drift too large 8.85202539207420 - 44.5376898943888 split increased to 2 itime 530291 - itsplit 1 - acceleration/energy drift too large 4.81385816112243 - 10.6340948695958 split increased to 2 itime 530811 - itsplit 1 - acceleration/energy drift too large 9.06408743292701 - 25.8810638485329 split increased to 2 itime 532658 - itsplit 1 - acceleration/energy drift too large 5.02182857275473 - 13.2090626658142 split increased to 2 itime 534174 - itsplit 1 - acceleration/energy drift too large 5.25592004135374 - 14.6332175954952 split increased to 2 itime 534685 - itsplit 1 - acceleration/energy drift too large 5.94402458606601 - 15.8103851457932 split increased to 2 itime 534892 - itsplit 1 - acceleration/energy drift too large 6.48915610908048 - 20.0008050779865 split increased to 2 itime 536365 - itsplit 1 - acceleration/energy drift too large 4.30127268318257 - 12.1895806718313 split increased to 2 itime 537042 - itsplit 1 - acceleration/energy drift too large 5.48928458328062 - 36.5066510782668 split increased to 2 itime 537205 - itsplit 1 - acceleration/energy drift too large 2.91571466978629 - 13.4079047611202 split increased to 2 itime 537533 - itsplit 1 - acceleration/energy drift too large 5.39977600716001 - 15.2279870706319 split increased to 2 itime 537539 - itsplit 1 - acceleration/energy drift too large 2.79465510892675 - 16.6651450561997 split increased to 2 itime 537798 - itsplit 1 - acceleration/energy drift too large 2.79938696306419 - 21.4801998874201 split increased to 2 itime 538120 - itsplit 1 - acceleration/energy drift too large 3.75652088495072 - 21.9522487755563 split increased to 2 itime 539655 - itsplit 1 -Velocities reset to random values, time 107999.80 - acceleration/energy drift too large 4.69218036690820 - 25.9261383152055 split increased to 2 itime 540378 - itsplit 1 - acceleration/energy drift too large 3.27370905349800 - 14.7554083915639 split increased to 2 itime 540379 - itsplit 1 - acceleration/energy drift too large 2.87479692619505 - 10.3031639317353 split increased to 2 itime 540693 - itsplit 1 - acceleration/energy drift too large 7.45087913017497 - 16.8838572606227 split increased to 2 itime 540903 - itsplit 1 - acceleration/energy drift too large 9.13934273600370 - 14.5424832901503 split increased to 2 itime 541586 - itsplit 1 - acceleration/energy drift too large 3.28878330811168 - 14.0668966944636 split increased to 2 itime 543429 - itsplit 1 - acceleration/energy drift too large 7.10176764303912 - 24.9810693167586 split increased to 2 itime 543553 - itsplit 1 - acceleration/energy drift too large 3.67518507545133 - 15.7115257943942 split increased to 2 itime 545570 - itsplit 1 - acceleration/energy drift too large 1.82763923355613 - 10.6430662085738 split increased to 2 itime 547010 - itsplit 1 - acceleration/energy drift too large 6.79709874604756 - 14.5338016910421 split increased to 2 itime 547780 - itsplit 1 - acceleration/energy drift too large 8.66740940004443 - 46.2577262639354 split increased to 2 itime 548806 - itsplit 1 -Velocities reset to random values, time 109999.80 - acceleration/energy drift too large 6.98031515830752 - 16.3681412044044 split increased to 2 itime 550805 - itsplit 1 - acceleration/energy drift too large 5.56466717964789 - 10.6893576160746 split increased to 2 itime 551560 - itsplit 1 - acceleration/energy drift too large 8.66722800102975 - 34.4091533001656 split increased to 2 itime 552626 - itsplit 1 - acceleration/energy drift too large 5.95206494199864 - 11.2952160044880 split increased to 2 itime 553204 - itsplit 1 - acceleration/energy drift too large 2.35136563570144 - 13.2945253411659 split increased to 2 itime 554126 - itsplit 1 - acceleration/energy drift too large 11.9223534725259 - 79.4676007348885 split increased to 2 itime 555534 - itsplit 1 - acceleration/energy drift too large 2.67477582364081 - 16.0805512160547 split increased to 2 itime 555712 - itsplit 1 - acceleration/energy drift too large 3.05331615230430 - 21.6011469271110 split increased to 2 itime 557780 - itsplit 1 - acceleration/energy drift too large 1.90693733319519 - 16.6227389467311 split increased to 2 itime 557888 - itsplit 1 - acceleration/energy drift too large 4.68712896029507 - 23.3016288899550 split increased to 2 itime 557889 - itsplit 1 - acceleration/energy drift too large 5.97999828190783 - 15.6192571238231 split increased to 2 itime 558809 - itsplit 1 - acceleration/energy drift too large 2.96730456950088 - 15.6387284064022 split increased to 4 itime 558809 - itsplit 1 - acceleration/energy drift too large 4.59198521960932 - 13.7940417166715 split increased to 2 itime 559360 - itsplit 1 -Velocities reset to random values, time 111999.80 - acceleration/energy drift too large 2.35422885529428 - 12.3844122229284 split increased to 2 itime 560597 - itsplit 1 - acceleration/energy drift too large 2.07645355591264 - 12.2378076716551 split increased to 2 itime 561389 - itsplit 1 - acceleration/energy drift too large 2.05634760347692 - 15.0578788967549 split increased to 2 itime 561773 - itsplit 1 - acceleration/energy drift too large 1.42048036885650 - 13.9729052444533 split increased to 2 itime 561774 - itsplit 1 - acceleration/energy drift too large 8.48943980437466 - 32.9077199343050 split increased to 2 itime 562016 - itsplit 1 - acceleration/energy drift too large 5.30527770550581 - 17.7444499326357 split increased to 2 itime 562083 - itsplit 1 - acceleration/energy drift too large 2.88916388335188 - 17.6869812212281 split increased to 2 itime 562216 - itsplit 1 - acceleration/energy drift too large 3.59941094123962 - 16.1052811475477 split increased to 2 itime 562866 - itsplit 1 - acceleration/energy drift too large 2.39924592935212 - 13.1506650427648 split increased to 2 itime 563401 - itsplit 1 - acceleration/energy drift too large 4.58747319947896 - 10.8645422531091 split increased to 2 itime 567695 - itsplit 1 - acceleration/energy drift too large 5.17856857583628 - 15.5385825169482 split increased to 2 itime 567770 - itsplit 1 - acceleration/energy drift too large 2.62603418418936 - 13.2701379553715 split increased to 2 itime 569146 - itsplit 1 - acceleration/energy drift too large 5.76454091570550 - 17.5633387139892 split increased to 2 itime 569961 - itsplit 1 -Velocities reset to random values, time 113999.80 - acceleration/energy drift too large 3.12444653347003 - 23.0348432841966 split increased to 2 itime 570383 - itsplit 1 - acceleration/energy drift too large 5.57240800016863 - 14.3438953539638 split increased to 2 itime 571543 - itsplit 1 - acceleration/energy drift too large 6.07292006609762 - 11.0777211419461 split increased to 2 itime 573381 - itsplit 1 - acceleration/energy drift too large 2.28093411665101 - 10.4660672106310 split increased to 2 itime 574212 - itsplit 1 - acceleration/energy drift too large 6.53241140843577 - 19.1558542404852 split increased to 2 itime 576438 - itsplit 1 - acceleration/energy drift too large 5.68789008951812 - 14.0658460157882 split increased to 2 itime 577705 - itsplit 1 - acceleration/energy drift too large 8.20097815367452 - 36.8902960307492 split increased to 2 itime 578473 - itsplit 1 - acceleration/energy drift too large 1.51425958160191 - 13.1804138702093 split increased to 2 itime 578545 - itsplit 1 - acceleration/energy drift too large 5.37370806534808 - 14.3785070914200 split increased to 2 itime 579708 - itsplit 1 -Velocities reset to random values, time 115999.80 - acceleration/energy drift too large 6.96646248262088 - 12.8563205428295 split increased to 2 itime 580371 - itsplit 1 - acceleration/energy drift too large 8.54330576346264 - 32.4804116759017 split increased to 2 itime 580466 - itsplit 1 - acceleration/energy drift too large 2.69589584217436 - 15.2144147449625 split increased to 2 itime 584088 - itsplit 1 - acceleration/energy drift too large 2.30350853608901 - 12.3126092757199 split increased to 2 itime 584625 - itsplit 1 - acceleration/energy drift too large 4.01504169354178 - 12.2130902509090 split increased to 2 itime 588313 - itsplit 1 - acceleration/energy drift too large 4.38807970078082 - 20.6770918114537 split increased to 2 itime 589944 - itsplit 1 -Velocities reset to random values, time 117999.80 - acceleration/energy drift too large 6.71897035978137 - 28.4205738302086 split increased to 2 itime 592709 - itsplit 1 - acceleration/energy drift too large 1.49105938446176 - 13.6849763065613 split increased to 2 itime 593951 - itsplit 1 - acceleration/energy drift too large 4.87540020038454 - 10.5344347514523 split increased to 2 itime 595391 - itsplit 1 - acceleration/energy drift too large 6.37401459263186 - 16.5042090427831 split increased to 2 itime 595734 - itsplit 1 - acceleration/energy drift too large 14.1035717005955 - 75.1750417367117 split increased to 2 itime 596405 - itsplit 1 - acceleration/energy drift too large 2.89892918912561 - 13.0401003630253 split increased to 4 itime 596405 - itsplit 1 - acceleration/energy drift too large 4.84936774104886 - 12.7318493527923 split increased to 2 itime 597704 - itsplit 1 - acceleration/energy drift too large 8.60165584802023 - 29.0098303557514 split increased to 2 itime 598337 - itsplit 1 - acceleration/energy drift too large 9.63496183633879 - 53.3706950189951 split increased to 2 itime 599676 - itsplit 1 -Velocities reset to random values, time 119999.80 - REMD synchro at 600000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 249.179687500000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 0.000000000000000E+000 - NREP 16 -ACC 1 250.00000 0.50000 6 -ACC 2 260.00000 0.33333 6 -ACC 3 270.00000 0.50000 6 -ACC 4 280.00000 0.33333 6 -ACC 5 290.00000 0.33333 6 -ACC 6 300.00000 0.50000 6 -ACC 7 310.00000 0.66667 6 -ACC 8 320.00000 0.83333 6 -ACC 9 330.00000 0.16667 6 -ACC 10 340.00000 0.83333 6 -ACC 11 350.00000 0.83333 6 -ACC 12 360.00000 1.00000 6 -ACC 13 370.00000 0.83333 6 -ACC 14 380.00000 0.83333 6 -ACC 15 390.00000 1.00000 6 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - acceleration/energy drift too large 6.41276825986567 - 26.4277149156826 split increased to 2 itime 600320 - itsplit 1 - acceleration/energy drift too large 10.6976883010763 - 48.1606203208920 split increased to 2 itime 600549 - itsplit 1 - acceleration/energy drift too large 10.8196055611741 - 56.1981159295086 split increased to 2 itime 603701 - itsplit 1 - acceleration/energy drift too large 2.47053510387990 - 12.7641193818717 split increased to 4 itime 603701 - itsplit 2 - acceleration/energy drift too large 2.62581509429762 - 14.1146687101652 split increased to 2 itime 606711 - itsplit 1 - acceleration/energy drift too large 5.94218665276763 - 15.5938481698655 split increased to 2 itime 606928 - itsplit 1 - acceleration/energy drift too large 7.58908302344115 - 17.1372827036672 split increased to 2 itime 607182 - itsplit 1 - acceleration/energy drift too large 4.15460812778985 - 10.4130263845320 split increased to 2 itime 607213 - itsplit 1 - acceleration/energy drift too large 4.84809355797531 - 16.9150687006580 split increased to 2 itime 607587 - itsplit 1 -Velocities reset to random values, time 121999.80 - acceleration/energy drift too large 2.44061536562066 - 11.9723875473272 split increased to 2 itime 610202 - itsplit 1 - acceleration/energy drift too large 2.57954359429579 - 17.5213648292393 split increased to 2 itime 610786 - itsplit 1 - acceleration/energy drift too large 8.38530834060213 - 29.9543411984409 split increased to 2 itime 611185 - itsplit 1 - acceleration/energy drift too large 10.0919946306030 - 43.4888860857781 split increased to 2 itime 619815 - itsplit 1 -Velocities reset to random values, time 123999.80 - acceleration/energy drift too large 6.18684650279322 - 15.9608751784289 split increased to 2 itime 621503 - itsplit 1 - acceleration/energy drift too large 5.75769098249470 - 10.0874691808690 split increased to 2 itime 622543 - itsplit 1 - acceleration/energy drift too large 2.66221614418340 - 14.7231648874483 split increased to 2 itime 622641 - itsplit 1 - acceleration/energy drift too large 4.96613819252275 - 13.8013680922376 split increased to 2 itime 628928 - itsplit 1 - acceleration/energy drift too large 3.83242761843283 - 10.8665466335966 split increased to 2 itime 629902 - itsplit 1 -Velocities reset to random values, time 125999.80 - acceleration/energy drift too large 2.72691050792927 - 11.0984258664679 split increased to 2 itime 630973 - itsplit 1 - acceleration/energy drift too large 4.97156017872708 - 10.2480597569472 split increased to 2 itime 634308 - itsplit 1 - acceleration/energy drift too large 4.03284780170917 - 10.1000116361740 split increased to 2 itime 638393 - itsplit 1 - acceleration/energy drift too large 4.89500499984303 - 11.9759679367495 split increased to 2 itime 639196 - itsplit 1 -Velocities reset to random values, time 127999.80 - acceleration/energy drift too large 3.06989545426596 - 10.4965501986433 split increased to 2 itime 640824 - itsplit 1 - acceleration/energy drift too large 3.17295956605742 - 18.4466342827992 split increased to 2 itime 641621 - itsplit 1 - acceleration/energy drift too large 5.06746929650148 - 15.7128075882309 split increased to 2 itime 642969 - itsplit 1 - acceleration/energy drift too large 2.18317934469786 - 14.6312354513596 split increased to 2 itime 643206 - itsplit 1 - acceleration/energy drift too large 4.37995501256237 - 24.2084004236204 split increased to 2 itime 644581 - itsplit 1 - acceleration/energy drift too large 3.44001208407200 - 25.3830960573422 split increased to 2 itime 648060 - itsplit 1 - acceleration/energy drift too large 7.16657364223353 - 27.6746915333814 split increased to 2 itime 648427 - itsplit 1 - acceleration/energy drift too large 5.84896942754945 - 25.2359015418186 split increased to 2 itime 648495 - itsplit 1 -Velocities reset to random values, time 129999.80 - acceleration/energy drift too large 3.78643276963843 - 10.2963640236438 split increased to 2 itime 652879 - itsplit 1 - acceleration/energy drift too large 5.64049113636900 - 11.1603554186969 split increased to 2 itime 654040 - itsplit 1 - acceleration/energy drift too large 5.57056954492371 - 18.6329322859279 split increased to 2 itime 654109 - itsplit 1 - acceleration/energy drift too large 5.35294542117865 - 17.6212195519249 split increased to 2 itime 654569 - itsplit 1 - acceleration/energy drift too large 7.73546474668400 - 38.0023103411554 split increased to 2 itime 656639 - itsplit 1 - acceleration/energy drift too large 5.56535716970280 - 18.8421516008909 split increased to 2 itime 656650 - itsplit 1 - acceleration/energy drift too large 8.27897556634581 - 28.9498553585017 split increased to 2 itime 659113 - itsplit 1 - acceleration/energy drift too large 7.00380638501306 - 13.8385729146048 split increased to 2 itime 659114 - itsplit 1 -Velocities reset to random values, time 131999.80 - acceleration/energy drift too large 9.04740683117041 - 37.3340509655439 split increased to 2 itime 662205 - itsplit 1 - acceleration/energy drift too large 2.28466638719765 - 10.9504007097213 split increased to 2 itime 663404 - itsplit 1 - acceleration/energy drift too large 3.49268168947069 - 22.4337466261792 split increased to 2 itime 669065 - itsplit 1 - acceleration/energy drift too large 4.74677145548803 - 10.0206669110923 split increased to 2 itime 669107 - itsplit 1 -Velocities reset to random values, time 133999.80 - acceleration/energy drift too large 8.63670211951346 - 31.6414303188186 split increased to 2 itime 670188 - itsplit 1 - acceleration/energy drift too large 3.06371394467724 - 13.1372365211317 split increased to 2 itime 673766 - itsplit 1 - acceleration/energy drift too large 2.23576210479992 - 13.9040788015118 split increased to 2 itime 675621 - itsplit 1 - acceleration/energy drift too large 2.99087055932100 - 26.2529026820693 split increased to 2 itime 679290 - itsplit 1 -Velocities reset to random values, time 135999.80 - acceleration/energy drift too large 4.09557984425410 - 13.9330473295296 split increased to 2 itime 681179 - itsplit 1 - acceleration/energy drift too large 1.91622118208430 - 11.1703559507126 split increased to 2 itime 681446 - itsplit 1 - acceleration/energy drift too large 4.57705061173539 - 14.3664376808430 split increased to 2 itime 683924 - itsplit 1 - acceleration/energy drift too large 1.97249654562396 - 11.7923083838066 split increased to 2 itime 684384 - itsplit 1 - acceleration/energy drift too large 8.12680825839594 - 28.9666812627199 split increased to 2 itime 686146 - itsplit 1 - acceleration/energy drift too large 2.55427706453296 - 12.6494709608410 split increased to 2 itime 687873 - itsplit 1 -Velocities reset to random values, time 137999.80 - acceleration/energy drift too large 6.94426503016089 - 15.8636716111209 split increased to 2 itime 694392 - itsplit 1 - acceleration/energy drift too large 1.96500965362388 - 10.0876678873697 split increased to 2 itime 694453 - itsplit 1 - acceleration/energy drift too large 6.23971174452310 - 25.9235606230153 split increased to 2 itime 695525 - itsplit 1 - acceleration/energy drift too large 3.08163056884440 - 10.4342316046758 split increased to 2 itime 695538 - itsplit 1 - acceleration/energy drift too large 2.85200186719036 - 18.5322970868536 split increased to 2 itime 696398 - itsplit 1 - acceleration/energy drift too large 4.24654882251796 - 11.4185391289499 split increased to 2 itime 696636 - itsplit 1 - acceleration/energy drift too large 4.73215626921589 - 10.2289063105993 split increased to 2 itime 697462 - itsplit 1 - acceleration/energy drift too large 1.78165399756171 - 13.6183408477237 split increased to 2 itime 697687 - itsplit 1 - acceleration/energy drift too large 4.28691596829781 - 13.3737144603561 split increased to 2 itime 699027 - itsplit 1 -Velocities reset to random values, time 139999.80 - REMD synchro at 700000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 290.355468750000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.42857 7 -ACC 2 260.00000 0.28571 7 -ACC 3 270.00000 0.42857 7 -ACC 4 280.00000 0.28571 7 -ACC 5 290.00000 0.42857 7 -ACC 6 300.00000 0.57143 7 -ACC 7 310.00000 0.71429 7 -ACC 8 320.00000 0.71429 7 -ACC 9 330.00000 0.14286 7 -ACC 10 340.00000 0.85714 7 -ACC 11 350.00000 0.85714 7 -ACC 12 360.00000 1.00000 7 -ACC 13 370.00000 0.85714 7 -ACC 14 380.00000 0.71429 7 -ACC 15 390.00000 1.00000 7 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - acceleration/energy drift too large 3.93472960083245 - 11.2063367947762 split increased to 2 itime 700377 - itsplit 1 - acceleration/energy drift too large 4.34428093560174 - 11.5481687411087 split increased to 2 itime 701134 - itsplit 1 - acceleration/energy drift too large 5.82641569686656 - 17.5363966801220 split increased to 2 itime 701580 - itsplit 1 - acceleration/energy drift too large 4.74069265554034 - 12.5834635520145 split increased to 2 itime 702405 - itsplit 1 - acceleration/energy drift too large 7.48848976579949 - 17.8288178141337 split increased to 2 itime 703489 - itsplit 1 - acceleration/energy drift too large 2.73600511314082 - 12.6577490393069 split increased to 2 itime 705695 - itsplit 1 - acceleration/energy drift too large 3.65119124475916 - 28.8921547736879 split increased to 2 itime 705807 - itsplit 1 - acceleration/energy drift too large 4.98157476772346 - 23.0666844208626 split increased to 2 itime 706670 - itsplit 1 - acceleration/energy drift too large 2.90355209805173 - 19.9868379888575 split increased to 2 itime 709441 - itsplit 1 - acceleration/energy drift too large 6.34791227156518 - 13.6682906605570 split increased to 2 itime 709710 - itsplit 1 - acceleration/energy drift too large 8.50503282573082 - 14.4688770915652 split increased to 2 itime 709952 - itsplit 1 - acceleration/energy drift too large 7.05888230745372 - 15.5270078331849 split increased to 2 itime 709983 - itsplit 1 - acceleration/energy drift too large 4.33375557263005 - 11.6208763934395 split increased to 2 itime 709985 - itsplit 1 - acceleration/energy drift too large 8.77636154693241 - 16.6451507405149 split increased to 2 itime 709995 - itsplit 1 -Velocities reset to random values, time 141999.80 - acceleration/energy drift too large 5.29487453182966 - 15.2837475649310 split increased to 2 itime 711927 - itsplit 1 - acceleration/energy drift too large 1.61408951237361 - 11.8179425920718 split increased to 2 itime 713638 - itsplit 1 - acceleration/energy drift too large 6.53144087097745 - 18.2881450731301 split increased to 2 itime 715625 - itsplit 1 - acceleration/energy drift too large 4.98297102709200 - 12.3967526538540 split increased to 2 itime 715885 - itsplit 1 - acceleration/energy drift too large 6.61458692229760 - 25.0642180809315 split increased to 2 itime 717707 - itsplit 1 - acceleration/energy drift too large 7.88661909821306 - 18.9512365014740 split increased to 2 itime 719072 - itsplit 1 - acceleration/energy drift too large 2.96965421226421 - 11.6573800263961 split increased to 2 itime 719847 - itsplit 1 -Velocities reset to random values, time 143999.80 - acceleration/energy drift too large 5.32646839703920 - 13.5606256341661 split increased to 2 itime 721620 - itsplit 1 - acceleration/energy drift too large 6.29605706141192 - 19.3975354963952 split increased to 2 itime 725117 - itsplit 1 - acceleration/energy drift too large 6.87534575421433 - 14.2132924198026 split increased to 2 itime 725199 - itsplit 1 - acceleration/energy drift too large 7.93503479211159 - 10.1457532084715 split increased to 2 itime 726782 - itsplit 1 - acceleration/energy drift too large 5.73106854706756 - 11.9473961093287 split increased to 2 itime 727155 - itsplit 1 - acceleration/energy drift too large 5.86881620959184 - 16.2956370169348 split increased to 2 itime 727783 - itsplit 1 -Velocities reset to random values, time 145999.80 - acceleration/energy drift too large 5.68155995086396 - 12.8716171152305 split increased to 2 itime 733764 - itsplit 1 - acceleration/energy drift too large 5.89637655810470 - 22.4585358032075 split increased to 2 itime 734317 - itsplit 1 - acceleration/energy drift too large 4.38946697000217 - 13.2992698589204 split increased to 2 itime 735481 - itsplit 1 - acceleration/energy drift too large 2.54784871949555 - 17.4560434088089 split increased to 2 itime 735610 - itsplit 1 - acceleration/energy drift too large 7.75177241787974 - 25.5505449219941 split increased to 2 itime 735611 - itsplit 1 -Velocities reset to random values, time 147999.80 - acceleration/energy drift too large 7.72491739431766 - 35.0724632154724 split increased to 2 itime 740185 - itsplit 1 - acceleration/energy drift too large 2.77675944803162 - 17.4632744496337 split increased to 2 itime 743430 - itsplit 1 - acceleration/energy drift too large 2.71439396112492 - 12.0497533900353 split increased to 2 itime 743461 - itsplit 1 - acceleration/energy drift too large 4.33665903249174 - 10.0862823369909 split increased to 2 itime 743482 - itsplit 1 - acceleration/energy drift too large 2.18579483653158 - 18.0426516663185 split increased to 2 itime 744188 - itsplit 1 - acceleration/energy drift too large 8.43338489883138 - 48.6453076961397 split increased to 2 itime 744649 - itsplit 1 - acceleration/energy drift too large 6.60414762543752 - 18.8221701651620 split increased to 2 itime 744960 - itsplit 1 - acceleration/energy drift too large 6.82388857970415 - 16.7034708258202 split increased to 2 itime 747389 - itsplit 1 - acceleration/energy drift too large 4.24577791377603 - 11.7151816091767 split increased to 2 itime 748125 - itsplit 1 -Velocities reset to random values, time 149999.80 - acceleration/energy drift too large 14.2580341642123 - 68.0425850143622 split increased to 2 itime 750036 - itsplit 1 - acceleration/energy drift too large 1.37734718709133 - 12.3715433735723 split increased to 2 itime 750098 - itsplit 1 - acceleration/energy drift too large 2.14819944339201 - 19.0503035730486 split increased to 2 itime 751906 - itsplit 1 - acceleration/energy drift too large 5.83489678404588 - 17.2629224217329 split increased to 2 itime 752662 - itsplit 1 - acceleration/energy drift too large 2.23243631458889 - 10.8104764541568 split increased to 2 itime 753797 - itsplit 1 - acceleration/energy drift too large 5.09947780824544 - 13.4010978902820 split increased to 2 itime 754466 - itsplit 1 - acceleration/energy drift too large 5.07879120725615 - 12.2359838318543 split increased to 2 itime 755875 - itsplit 1 - acceleration/energy drift too large 8.95906921437676 - 34.9324559384845 split increased to 2 itime 756505 - itsplit 1 - acceleration/energy drift too large 3.92969734770630 - 13.2801363309280 split increased to 2 itime 757695 - itsplit 1 - acceleration/energy drift too large 12.1286059623756 - 69.3661231273822 split increased to 2 itime 758473 - itsplit 1 -Velocities reset to random values, time 151999.80 - acceleration/energy drift too large 2.38956194335038 - 13.4824251234111 split increased to 2 itime 761283 - itsplit 1 - acceleration/energy drift too large 6.71335589701264 - 29.9995440804558 split increased to 2 itime 761313 - itsplit 1 - acceleration/energy drift too large 2.60381034694572 - 19.8174050912151 split increased to 2 itime 761367 - itsplit 1 - acceleration/energy drift too large 5.35912210985763 - 11.5704300826650 split increased to 2 itime 761377 - itsplit 1 - acceleration/energy drift too large 7.02612688452159 - 24.2981219904154 split increased to 2 itime 761640 - itsplit 1 - acceleration/energy drift too large 3.30210232429247 - 21.0520994855872 split increased to 2 itime 762305 - itsplit 1 - acceleration/energy drift too large 5.70974440002933 - 12.6434879020145 split increased to 2 itime 765075 - itsplit 1 - acceleration/energy drift too large 2.91805930866349 - 10.2705170089242 split increased to 2 itime 766754 - itsplit 1 - acceleration/energy drift too large 3.87827711722365 - 10.3833855869453 split increased to 2 itime 768017 - itsplit 1 -Velocities reset to random values, time 153999.80 - acceleration/energy drift too large 7.23304735491319 - 19.5503566674271 split increased to 2 itime 777319 - itsplit 1 - acceleration/energy drift too large 7.49808799816246 - 17.5046224532120 split increased to 2 itime 778011 - itsplit 1 - acceleration/energy drift too large 5.42546312700277 - 22.2799165999441 split increased to 2 itime 778696 - itsplit 1 - acceleration/energy drift too large 5.29167669695716 - 17.9690397516625 split increased to 2 itime 778773 - itsplit 1 -Velocities reset to random values, time 155999.80 - acceleration/energy drift too large 3.80278396587570 - 10.2057167982440 split increased to 2 itime 780340 - itsplit 1 - acceleration/energy drift too large 5.77447244578019 - 17.7661299519136 split increased to 2 itime 781365 - itsplit 1 - acceleration/energy drift too large 7.31269052253176 - 19.7831445138354 split increased to 2 itime 781492 - itsplit 1 - acceleration/energy drift too large 4.31697423507348 - 11.9400262614120 split increased to 2 itime 781824 - itsplit 1 - acceleration/energy drift too large 0.347356432252640 - 10.1932673423635 split increased to 2 itime 781825 - itsplit 1 - acceleration/energy drift too large 5.14786144935377 - 11.0889243004452 split increased to 2 itime 783548 - itsplit 1 - acceleration/energy drift too large 2.41326108064900 - 11.8803050399384 split increased to 4 itime 783548 - itsplit 1 - acceleration/energy drift too large 7.38892019473086 - 25.3696073905825 split increased to 2 itime 784069 - itsplit 1 - acceleration/energy drift too large 3.45160411183108 - 12.3357234331473 split increased to 2 itime 786092 - itsplit 1 - acceleration/energy drift too large 4.44535111718529 - 20.2183669461845 split increased to 2 itime 786385 - itsplit 1 - acceleration/energy drift too large 5.96001230229975 - 26.7635877251907 split increased to 2 itime 787503 - itsplit 1 -Velocities reset to random values, time 157999.80 - acceleration/energy drift too large 5.23548359761978 - 17.9114640456567 split increased to 2 itime 790651 - itsplit 1 - acceleration/energy drift too large 5.19874131998921 - 20.8276389678619 split increased to 2 itime 791576 - itsplit 1 - acceleration/energy drift too large 2.27027156472139 - 14.2373773395271 split increased to 2 itime 791720 - itsplit 1 - acceleration/energy drift too large 4.21481357532670 - 10.5182673748253 split increased to 2 itime 792410 - itsplit 1 - acceleration/energy drift too large 9.62747663514687 - 33.2828624009179 split increased to 2 itime 793407 - itsplit 1 - acceleration/energy drift too large 6.08595268147392 - 17.2183956122480 split increased to 2 itime 793762 - itsplit 1 - acceleration/energy drift too large 2.33187635002060 - 17.2973581161712 split increased to 2 itime 793846 - itsplit 1 - acceleration/energy drift too large 3.76374231425319 - 11.0863475859656 split increased to 2 itime 797548 - itsplit 1 -Velocities reset to random values, time 159999.80 - REMD synchro at 800000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 331.621093750000 0.000000000000000E+000 - REMD writing rst time= 0.000000000000000E+000 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.50000 8 -ACC 2 260.00000 0.25000 8 -ACC 3 270.00000 0.37500 8 -ACC 4 280.00000 0.25000 8 -ACC 5 290.00000 0.37500 8 -ACC 6 300.00000 0.62500 8 -ACC 7 310.00000 0.75000 8 -ACC 8 320.00000 0.75000 8 -ACC 9 330.00000 0.25000 8 -ACC 10 340.00000 0.87500 8 -ACC 11 350.00000 0.75000 8 -ACC 12 360.00000 0.87500 8 -ACC 13 370.00000 0.87500 8 -ACC 14 380.00000 0.75000 8 -ACC 15 390.00000 1.00000 8 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 3.906250000000000E-003 - acceleration/energy drift too large 4.08408958740091 - 12.4488236775417 split increased to 2 itime 800440 - itsplit 1 - acceleration/energy drift too large 3.12351915924261 - 11.5479193458302 split increased to 2 itime 801256 - itsplit 1 - acceleration/energy drift too large 4.76765323789805 - 13.7971758966707 split increased to 2 itime 802194 - itsplit 1 - acceleration/energy drift too large 7.19336682379580 - 16.4374505373611 split increased to 2 itime 805507 - itsplit 1 - acceleration/energy drift too large 4.20944490114535 - 12.6537934545908 split increased to 2 itime 805689 - itsplit 1 - acceleration/energy drift too large 3.45858800382427 - 10.2880432515098 split increased to 2 itime 806028 - itsplit 1 - acceleration/energy drift too large 5.66476398431336 - 15.1302639260121 split increased to 2 itime 808305 - itsplit 1 -Velocities reset to random values, time 161999.80 - acceleration/energy drift too large 6.47200256263873 - 28.7184629958246 split increased to 2 itime 811039 - itsplit 1 - acceleration/energy drift too large 2.44388243700491 - 10.5618779643494 split increased to 2 itime 811771 - itsplit 1 - acceleration/energy drift too large 5.08529166998655 - 24.3663441062480 split increased to 2 itime 813193 - itsplit 1 - acceleration/energy drift too large 7.33571159855923 - 35.3725925031465 split increased to 2 itime 814982 - itsplit 1 - acceleration/energy drift too large 7.68404272134721 - 30.3237702470528 split increased to 2 itime 816982 - itsplit 1 - acceleration/energy drift too large 5.10313454590048 - 17.4921742589240 split increased to 2 itime 818234 - itsplit 1 - acceleration/energy drift too large 7.98675736437558 - 30.5755774648578 split increased to 2 itime 819621 - itsplit 1 -Velocities reset to random values, time 163999.80 - acceleration/energy drift too large 4.78054324272918 - 11.1824332632478 split increased to 2 itime 820402 - itsplit 1 - acceleration/energy drift too large 3.26038963959499 - 20.2185218874292 split increased to 2 itime 823803 - itsplit 1 - acceleration/energy drift too large 5.82700272401535 - 22.2969032965753 split increased to 2 itime 829456 - itsplit 1 -Velocities reset to random values, time 165999.80 - acceleration/energy drift too large 4.33818208044453 - 15.7830111180855 split increased to 2 itime 830418 - itsplit 1 -Velocities reset to random values, time 167999.80 - acceleration/energy drift too large 9.41834978888285 - 39.7753471470065 split increased to 2 itime 840511 - itsplit 1 - acceleration/energy drift too large 5.54357869442185 - 13.7753319393231 split increased to 2 itime 844045 - itsplit 1 - acceleration/energy drift too large 8.78253291842823 - 37.1617187185735 split increased to 2 itime 844750 - itsplit 1 - acceleration/energy drift too large 7.71858191080219 - 23.5136351225193 split increased to 2 itime 846405 - itsplit 1 - acceleration/energy drift too large 4.43034239515480 - 11.7919290417298 split increased to 2 itime 847840 - itsplit 1 - acceleration/energy drift too large 8.87599084665895 - 21.5493505821429 split increased to 2 itime 848352 - itsplit 1 -Velocities reset to random values, time 169999.80 - acceleration/energy drift too large 8.43703375440349 - 26.1111376703467 split increased to 2 itime 850260 - itsplit 1 - acceleration/energy drift too large 2.41637898959447 - 11.9496115966891 split increased to 4 itime 850260 - itsplit 1 - acceleration/energy drift too large 3.65410582160430 - 28.9337075120477 split increased to 2 itime 857936 - itsplit 1 - acceleration/energy drift too large 6.38002562341255 - 20.5163193214104 split increased to 2 itime 857970 - itsplit 1 - acceleration/energy drift too large 3.03941011527822 - 12.5754059523026 split increased to 2 itime 858903 - itsplit 1 -Velocities reset to random values, time 171999.80 - acceleration/energy drift too large 5.09869595999513 - 17.2023674029247 split increased to 2 itime 861988 - itsplit 1 - acceleration/energy drift too large 3.16529716885340 - 22.3504973180927 split increased to 2 itime 863263 - itsplit 1 - acceleration/energy drift too large 3.94815827368737 - 20.9389938660938 split increased to 2 itime 868128 - itsplit 1 - acceleration/energy drift too large 2.82813693077582 - 10.0201144432299 split increased to 2 itime 868161 - itsplit 1 - acceleration/energy drift too large 2.97370644372922 - 14.7588956752508 split increased to 2 itime 868183 - itsplit 1 - acceleration/energy drift too large 3.96390719236278 - 15.7313795279113 split increased to 2 itime 868491 - itsplit 1 - acceleration/energy drift too large 4.49057827341746 - 12.2101803942524 split increased to 2 itime 868802 - itsplit 1 - acceleration/energy drift too large 4.62268156797011 - 20.3048498331502 split increased to 2 itime 868857 - itsplit 1 - acceleration/energy drift too large 2.82758781325957 - 10.2157271990151 split increased to 2 itime 868908 - itsplit 1 - acceleration/energy drift too large 6.13313732025728 - 27.7441966522601 split increased to 2 itime 869179 - itsplit 1 - acceleration/energy drift too large 3.97648386870646 - 23.2118831220007 split increased to 2 itime 869465 - itsplit 1 -Velocities reset to random values, time 173999.80 - acceleration/energy drift too large 3.95967950728212 - 12.1340881954239 split increased to 2 itime 871300 - itsplit 1 - acceleration/energy drift too large 6.84088379366927 - 13.5684652273753 split increased to 2 itime 871852 - itsplit 1 - acceleration/energy drift too large 5.54828041045013 - 16.9373733702985 split increased to 2 itime 875525 - itsplit 1 - acceleration/energy drift too large 4.06184948608980 - 20.8189093256982 split increased to 2 itime 876200 - itsplit 1 - acceleration/energy drift too large 6.38806491317628 - 10.4459065025896 split increased to 2 itime 876258 - itsplit 1 - acceleration/energy drift too large 4.30411225607038 - 18.0917827384928 split increased to 2 itime 877550 - itsplit 1 - acceleration/energy drift too large 2.94749119836904 - 21.3269540251211 split increased to 2 itime 877734 - itsplit 1 -Velocities reset to random values, time 175999.80 - acceleration/energy drift too large 2.16672268647222 - 10.4816245016139 split increased to 2 itime 880680 - itsplit 1 - acceleration/energy drift too large 4.86499489226901 - 13.8313415454886 split increased to 2 itime 882516 - itsplit 1 - acceleration/energy drift too large 5.78521891421254 - 24.0057929736009 split increased to 2 itime 885949 - itsplit 1 - acceleration/energy drift too large 7.93059285037192 - 22.7091408537575 split increased to 2 itime 886564 - itsplit 1 - acceleration/energy drift too large 5.12586774710923 - 18.4022433502917 split increased to 2 itime 888384 - itsplit 1 -Velocities reset to random values, time 177999.80 - acceleration/energy drift too large 14.1957988306399 - 83.7309233349541 split increased to 2 itime 892605 - itsplit 1 - acceleration/energy drift too large 2.63291726257252 - 11.8734554480515 split increased to 4 itime 892605 - itsplit 2 - acceleration/energy drift too large 7.07426533738856 - 14.1484554270492 split increased to 2 itime 892781 - itsplit 1 - acceleration/energy drift too large 4.58269544360829 - 10.6542840724855 split increased to 2 itime 894248 - itsplit 1 - acceleration/energy drift too large 7.44922169071775 - 25.1294768049739 split increased to 2 itime 894683 - itsplit 1 - acceleration/energy drift too large 4.91173938389667 - 12.9780056053374 split increased to 2 itime 894698 - itsplit 1 - acceleration/energy drift too large 1.87724879000168 - 10.9052408931456 split increased to 2 itime 894940 - itsplit 1 - acceleration/energy drift too large 3.98317317396835 - 11.4700191857306 split increased to 2 itime 896193 - itsplit 1 - acceleration/energy drift too large 4.84819647043968 - 17.7940787249061 split increased to 2 itime 897436 - itsplit 1 -Velocities reset to random values, time 179999.80 - REMD synchro at 900000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - REMD gather times= 372.859375000000 0.000000000000000E+000 - REMD writing rst time= 3.906250000000000E-003 - REMD writing traj time= 3.906250000000000E-003 - NREP 16 -ACC 1 250.00000 0.44444 9 -ACC 2 260.00000 0.22222 9 -ACC 3 270.00000 0.44444 9 -ACC 4 280.00000 0.22222 9 -ACC 5 290.00000 0.44444 9 -ACC 6 300.00000 0.66667 9 -ACC 7 310.00000 0.66667 9 -ACC 8 320.00000 0.66667 9 -ACC 9 330.00000 0.33333 9 -ACC 10 340.00000 0.88889 9 -ACC 11 350.00000 0.66667 9 -ACC 12 360.00000 0.88889 9 -ACC 13 370.00000 0.88889 9 -ACC 14 380.00000 0.66667 9 -ACC 15 390.00000 1.00000 9 - REMD scatter time= 0.000000000000000E+000 - REMD exchange time= 7.812500000000000E-003 - acceleration/energy drift too large 6.80307774896243 - 19.3124234088704 split increased to 2 itime 900852 - itsplit 1 - acceleration/energy drift too large 4.41154721779829 - 11.0660768588015 split increased to 2 itime 901213 - itsplit 1 - acceleration/energy drift too large 8.27127214247565 - 21.9395778634232 split increased to 2 itime 902039 - itsplit 1 - acceleration/energy drift too large 8.04958420189117 - 18.8430910280835 split increased to 2 itime 902121 - itsplit 1 - acceleration/energy drift too large 6.51438711553797 - 28.2327236815445 split increased to 2 itime 902368 - itsplit 1 - acceleration/energy drift too large 8.42263868759753 - 24.8944174479372 split increased to 2 itime 902460 - itsplit 1 - acceleration/energy drift too large 11.3588797307148 - 57.0539232532797 split increased to 2 itime 904588 - itsplit 1 - acceleration/energy drift too large 5.40442018878542 - 14.1542559605059 split increased to 2 itime 906407 - itsplit 1 - acceleration/energy drift too large 9.47818274991936 - 41.9312323581368 split increased to 2 itime 907492 - itsplit 1 -Velocities reset to random values, time 181999.80 - acceleration/energy drift too large 4.14041007131799 - 13.6884763974237 split increased to 2 itime 910797 - itsplit 1 - acceleration/energy drift too large 8.96247910550203 - 38.3774101640457 split increased to 2 itime 911992 - itsplit 1 - acceleration/energy drift too large 5.19225712594980 - 14.1218085635234 split increased to 2 itime 913992 - itsplit 1 - acceleration/energy drift too large 1.55020123013803 - 11.2603696584587 split increased to 2 itime 913993 - itsplit 1 - acceleration/energy drift too large 3.67467600152415 - 11.1308439544382 split increased to 2 itime 918188 - itsplit 1 - acceleration/energy drift too large 5.87543829487982 - 17.5936735137630 split increased to 2 itime 919424 - itsplit 1 -Velocities reset to random values, time 183999.80 - acceleration/energy drift too large 6.89439736087552 - 20.5707366508991 split increased to 2 itime 922987 - itsplit 1 - acceleration/energy drift too large 3.39125331269946 - 10.1833163787719 split increased to 2 itime 922988 - itsplit 1 - acceleration/energy drift too large 2.67253249615859 - 10.8159939168896 split increased to 2 itime 924897 - itsplit 1 - acceleration/energy drift too large 5.63880238100149 - 16.2900850294096 split increased to 2 itime 925341 - itsplit 1 - acceleration/energy drift too large 2.79653612917923 - 13.8830502464221 split increased to 2 itime 926200 - itsplit 1 - acceleration/energy drift too large 5.12768293050376 - 21.6436258575712 split increased to 2 itime 927567 - itsplit 1 - acceleration/energy drift too large 4.07367099570602 - 10.9138107040253 split increased to 2 itime 928469 - itsplit 1 -Velocities reset to random values, time 185999.80 - acceleration/energy drift too large 7.38307613328744 - 11.1803944772985 split increased to 2 itime 931547 - itsplit 1 - acceleration/energy drift too large 9.14661026599905 - 14.4104795419354 split increased to 2 itime 931700 - itsplit 1 - acceleration/energy drift too large 4.57433378377475 - 14.0926698849211 split increased to 2 itime 933579 - itsplit 1 - acceleration/energy drift too large 2.66122761670839 - 24.9114328568537 split increased to 2 itime 934035 - itsplit 1 - acceleration/energy drift too large 5.57563407996959 - 11.8984071730631 split increased to 2 itime 935637 - itsplit 1 - acceleration/energy drift too large 4.48459049309447 - 21.5845871712041 split increased to 2 itime 936817 - itsplit 1 - acceleration/energy drift too large 2.68358932477076 - 10.1169163748936 split increased to 2 itime 936886 - itsplit 1 - acceleration/energy drift too large 3.86002415528629 - 12.7298671994907 split increased to 2 itime 936949 - itsplit 1 - acceleration/energy drift too large 10.6806997240932 - 48.8333433889083 split increased to 2 itime 936978 - itsplit 1 - acceleration/energy drift too large 4.25858380303147 - 10.2062387533218 split increased to 2 itime 939117 - itsplit 1 -Velocities reset to random values, time 187999.80 - acceleration/energy drift too large 2.99806815885491 - 10.3670993394339 split increased to 2 itime 941410 - itsplit 1 - acceleration/energy drift too large 6.95995718760027 - 17.0907910219986 split increased to 2 itime 941428 - itsplit 1 - acceleration/energy drift too large 3.96477544687776 - 11.0157340013351 split increased to 2 itime 942812 - itsplit 1 - acceleration/energy drift too large 2.78560378511364 - 11.6323713086335 split increased to 2 itime 943624 - itsplit 1 - acceleration/energy drift too large 1.97221965443574 - 10.6949309918516 split increased to 2 itime 943644 - itsplit 1 - acceleration/energy drift too large 3.64464312294482 - 11.3120479758894 split increased to 2 itime 943652 - itsplit 1 - acceleration/energy drift too large 2.17215144108547 - 10.4015522824314 split increased to 2 itime 943664 - itsplit 1 - acceleration/energy drift too large 7.54008567621025 - 21.1876185890778 split increased to 2 itime 947556 - itsplit 1 - acceleration/energy drift too large 11.9230373309006 - 60.5829946916903 split increased to 2 itime 948426 - itsplit 1 -Velocities reset to random values, time 189999.80 - acceleration/energy drift too large 6.06250980515307 - 13.5866356014714 split increased to 2 itime 951686 - itsplit 1 - acceleration/energy drift too large 2.12344590097711 - 12.3837011834801 split increased to 2 itime 951687 - itsplit 1 - acceleration/energy drift too large 4.81968949558441 - 13.3788454534942 split increased to 2 itime 952513 - itsplit 1 - acceleration/energy drift too large 4.51771913971148 - 24.2126892886667 split increased to 2 itime 955166 - itsplit 1 - acceleration/energy drift too large 5.22078357207322 - 12.4267415109033 split increased to 2 itime 955995 - itsplit 1 - acceleration/energy drift too large 2.54677460115570 - 11.6134852033933 split increased to 2 itime 958855 - itsplit 1 - acceleration/energy drift too large 8.10787151072794 - 15.6697666769298 split increased to 2 itime 959052 - itsplit 1 - acceleration/energy drift too large 7.04072136801924 - 13.8436660350887 split increased to 2 itime 959064 - itsplit 1 -Velocities reset to random values, time 191999.80 - acceleration/energy drift too large 4.03928217835760 - 10.1170361144387 split increased to 2 itime 960653 - itsplit 1 - acceleration/energy drift too large 1.76534673599795 - 13.3132309790743 split increased to 2 itime 961547 - itsplit 1 - acceleration/energy drift too large 2.45359165847183 - 12.5303780656618 split increased to 2 itime 961548 - itsplit 1 - acceleration/energy drift too large 4.18587959210560 - 11.7105194463004 split increased to 2 itime 962421 - itsplit 1 - acceleration/energy drift too large 2.97981664943223 - 19.8803368857843 split increased to 2 itime 963065 - itsplit 1 - acceleration/energy drift too large 6.30789144398029 - 18.7157557059132 split increased to 2 itime 963551 - itsplit 1 - acceleration/energy drift too large 5.11699708651645 - 11.4790181720050 split increased to 2 itime 963664 - itsplit 1 - acceleration/energy drift too large 5.87497660521767 - 22.3171823535461 split increased to 2 itime 964148 - itsplit 1 - acceleration/energy drift too large 2.97653781375550 - 21.1442853290830 split increased to 2 itime 964820 - itsplit 1 - acceleration/energy drift too large 3.63473393819300 - 10.1700217763226 split increased to 2 itime 967154 - itsplit 1 - acceleration/energy drift too large 10.7041710437672 - 54.8906400960495 split increased to 2 itime 968155 - itsplit 1 - acceleration/energy drift too large 2.37077394741869 - 13.1446481682347 split increased to 2 itime 969729 - itsplit 1 -Velocities reset to random values, time 193999.80 - acceleration/energy drift too large 2.51683209829565 - 13.7103742175068 split increased to 2 itime 970048 - itsplit 1 - acceleration/energy drift too large 2.47129543399149 - 12.7009963135846 split increased to 2 itime 970969 - itsplit 1 - acceleration/energy drift too large 4.34902140828444 - 15.6155927190299 split increased to 2 itime 971020 - itsplit 1 - acceleration/energy drift too large 2.27334650823075 - 11.1697735787551 split increased to 2 itime 971056 - itsplit 1 - acceleration/energy drift too large 7.03050146862214 - 20.7278137426450 split increased to 2 itime 971289 - itsplit 1 - acceleration/energy drift too large 2.82355440155670 - 10.7175078002837 split increased to 2 itime 971329 - itsplit 1 - acceleration/energy drift too large 1.74196085390996 - 10.0783949574867 split increased to 2 itime 971404 - itsplit 1 - acceleration/energy drift too large 2.64241839419164 - 10.3992457144291 split increased to 2 itime 971456 - itsplit 1 - acceleration/energy drift too large 2.79979766757045 - 10.0970445429678 split increased to 2 itime 971461 - itsplit 1 - acceleration/energy drift too large 7.28424350355136 - 27.9143801763084 split increased to 2 itime 974239 - itsplit 1 - acceleration/energy drift too large 6.77088601301388 - 17.8048840964558 split increased to 2 itime 974768 - itsplit 1 - acceleration/energy drift too large 3.41386834696525 - 18.7708967601219 split increased to 2 itime 975371 - itsplit 1 - acceleration/energy drift too large 5.64915319002032 - 19.7791371229969 split increased to 2 itime 976398 - itsplit 1 - acceleration/energy drift too large 2.19824426915873 - 13.7488292455081 split increased to 2 itime 976399 - itsplit 1 - acceleration/energy drift too large 3.40026348768391 - 11.6355733357343 split increased to 2 itime 977211 - itsplit 1 - acceleration/energy drift too large 4.62967632892734 - 25.9496933402413 split increased to 2 itime 977298 - itsplit 1 - acceleration/energy drift too large 4.25437884762082 - 12.7948437978389 split increased to 2 itime 977367 - itsplit 1 - acceleration/energy drift too large 9.94726087019807 - 31.8640676380020 split increased to 2 itime 979575 - itsplit 1 - acceleration/energy drift too large 8.40906112675185 - 23.8825372491426 split increased to 2 itime 979666 - itsplit 1 - acceleration/energy drift too large 4.92768374585870 - 11.8255044210021 split increased to 2 itime 979974 - itsplit 1 -Velocities reset to random values, time 195999.80 - acceleration/energy drift too large 7.19092710727202 - 21.4155174017609 split increased to 2 itime 980160 - itsplit 1 - acceleration/energy drift too large 8.83714967451627 - 13.6365806970922 split increased to 2 itime 980182 - itsplit 1 - acceleration/energy drift too large 6.33340887021015 - 14.4224467611517 split increased to 2 itime 980385 - itsplit 1 - acceleration/energy drift too large 6.13045624251346 - 15.4198344809008 split increased to 2 itime 980497 - itsplit 1 - acceleration/energy drift too large 3.47999039597566 - 15.6363206461745 split increased to 4 itime 980497 - itsplit 1 - acceleration/energy drift too large 9.69278117428418 - 29.5493747110829 split increased to 2 itime 980816 - itsplit 1 - acceleration/energy drift too large 2.88338361369947 - 10.5330328744217 split increased to 2 itime 981025 - itsplit 1 - acceleration/energy drift too large 1.75623295445173 - 10.0149509658342 split increased to 2 itime 981075 - itsplit 1 - acceleration/energy drift too large 5.90602929463566 - 15.7916821896797 split increased to 2 itime 981966 - itsplit 1 - acceleration/energy drift too large 6.62225656027006 - 18.2322309048501 split increased to 2 itime 985370 - itsplit 1 - acceleration/energy drift too large 2.43500865576060 - 10.3662887311496 split increased to 2 itime 985510 - itsplit 1 - acceleration/energy drift too large 1.83401550880990 - 10.0080430305350 split increased to 2 itime 985535 - itsplit 1 - acceleration/energy drift too large 6.00730096517442 - 16.1516098305455 split increased to 2 itime 986308 - itsplit 1 - acceleration/energy drift too large 9.54776854687486 - 31.2729096382561 split increased to 2 itime 986618 - itsplit 1 - acceleration/energy drift too large 1.71904169356812 - 12.9418097180014 split increased to 2 itime 986619 - itsplit 1 - acceleration/energy drift too large 3.87813960977231 - 17.4025074019065 split increased to 2 itime 987731 - itsplit 1 - acceleration/energy drift too large 6.84591415884719 - 30.2275212768287 split increased to 2 itime 988481 - itsplit 1 - acceleration/energy drift too large 3.31590013256418 - 12.3335526564077 split increased to 2 itime 988541 - itsplit 1 - acceleration/energy drift too large 5.20933045288123 - 10.8296380310782 split increased to 2 itime 988706 - itsplit 1 - acceleration/energy drift too large 3.31087648100204 - 22.9818506843464 split increased to 2 itime 989255 - itsplit 1 -Velocities reset to random values, time 197999.80 - acceleration/energy drift too large 9.11256032554574 - 39.9633884874971 split increased to 2 itime 991843 - itsplit 1 - acceleration/energy drift too large 2.79671407956713 - 11.0466130770807 split increased to 2 itime 995399 - itsplit 1 - acceleration/energy drift too large 3.32735704281660 - 26.0476439871136 split increased to 2 itime 995850 - itsplit 1 - acceleration/energy drift too large 5.70606494329088 - 18.9232877605009 split increased to 2 itime 996165 - itsplit 1 - acceleration/energy drift too large 2.15313495296238 - 10.7163317384939 split increased to 2 itime 997693 - itsplit 1 - acceleration/energy drift too large 3.52595136620705 - 15.6035016261854 split increased to 2 itime 997746 - itsplit 1 - acceleration/energy drift too large 2.95330354173708 - 10.6437617973183 split increased to 2 itime 997894 - itsplit 1 - acceleration/energy drift too large 4.95726442868944 - 11.3582533885453 split increased to 2 itime 998796 - itsplit 1 - acceleration/energy drift too large 13.3049159475383 - 61.0775050886759 split increased to 2 itime 998832 - itsplit 1 - acceleration/energy drift too large 2.55159374061974 - 24.5946327373787 split increased to 2 itime 998833 - itsplit 1 - acceleration/energy drift too large 4.59810549927951 - 12.5766521811184 split increased to 2 itime 998836 - itsplit 1 - acceleration/energy drift too large 3.53113800926296 - 10.4074034296021 split increased to 2 itime 998951 - itsplit 1 - acceleration/energy drift too large 6.00947711161932 - 13.4096161189907 split increased to 2 itime 999302 - itsplit 1 -Velocities reset to random values, time 199999.80 - REMD synchro at 1000000 - ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 - MIN ii_write= 1 - writing restart at the end of run - - -=================================== Timing =================================== - - MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 3.78145E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.14180E+02 - - -============================ End of MD calculation =========================== -CG processor 0 is finishing work. - Total wall clock time 414.195312500000 sec