-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_REMD.inp Output file : 1L2Y_REMD.out_GB000 Sidechain potential file : /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc SCp potential file : /users/adam/unres//PARAM/scp.parm Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/adam/unres//PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm Threading database : /users/adam/unres//PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ Version 2.5 build 62 compiled Sun May 13 16:07:22 2012 compiled by adam@matrix.chem.cornell.edu OS name: Linux OS release: 2.6.34.9-69.fc13.x86_64 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 flags: INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -O3 -ip -w FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... ++++ End of compile info ++++ Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed(4)= 0 0 -46 -45086 ran_num 6.422640197456531E-013 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 2 Library routine used to diagonalize matrices. =========================== Parameters of the MD run =========================== The units are: positions: angstrom, time: 48.9 fs velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 energy: kcal/mol, temperature: K Number of time steps: 1000000 Initial time step of numerical integration: 0.20000 natural units 9.78000 fs A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. Short-range force cutoff 2.00 lambda 0.30 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 Maximum velocity threshold to reduce velocities: 20.00000 Frequency of property output: 10000 Frequency of coordinate output: 10000 Berendsen bath calculation Temperature: 300.00000 Coupling constant (tau): 1.00000 Momenta will be reset at zero every 1000 steps Velocities will be reset at random every 10000 steps ============================== End of MD run setup ============================= REMD setup NREP= 16 NSTEX= 100000 SYNC= T NSYN= 100000 TRAJCACHE= 1 tlist 250.000000000000 260.000000000000 270.000000000000 280.000000000000 290.000000000000 300.000000000000 310.000000000000 320.000000000000 330.000000000000 340.000000000000 350.000000000000 360.000000000000 370.000000000000 380.000000000000 390.000000000000 400.000000000000 mlist 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Total number of replicas 16 ============================== End of REMD run setup ============================= Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 PDB data will be read from file ../../../../1L2Y.pdb Nres: 21 Backbone and SC coordinates as read from the PDB 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 nsup= 20 nstart_sup= 2 ITEL 1 21 0 2 14 1 3 5 1 4 8 1 5 4 1 6 13 1 7 7 1 8 5 1 9 19 1 10 16 1 11 10 1 12 10 2 13 20 1 14 12 1 15 12 1 16 10 1 17 18 2 18 20 2 19 20 2 20 20 1 21 12 0 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 ASN 2 -180.0 180.0 LEU 3 -180.0 180.0 TYR 4 -180.0 180.0 ILE 5 -180.0 180.0 GLN 6 -180.0 180.0 TRP 7 -180.0 180.0 LEU 8 -180.0 180.0 LYS 9 -180.0 180.0 ASP 10 -180.0 180.0 GLY 11 -180.0 180.0 GLY 12 -180.0 180.0 PRO 13 -180.0 180.0 SER 14 -180.0 180.0 SER 15 -180.0 180.0 GLY 16 -180.0 180.0 ARG 17 -180.0 180.0 PRO 18 -180.0 180.0 PRO 19 -180.0 180.0 PRO 20 -180.0 180.0 SER 21 -180.0 180.0 D 22 -180.0 180.0 nsup= 20 nsup= 20 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 21 IZ_SC= 0 Contact order: 0.308441558441558 Shifting contacts: 2 2 1 ILE 5 ASN 2 2 TRP 7 TYR 4 3 LEU 8 TYR 4 4 LEU 8 ILE 5 5 LYS 9 GLN 6 6 GLY 12 TRP 7 7 GLY 12 LEU 8 8 SER 14 GLY 11 9 SER 15 ASP 10 10 SER 15 GLY 11 11 PRO 19 TRP 7 12 PRO 20 LEU 3 13 PRO 20 TYR 4 14 PRO 20 TRP 7 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: 2.715579995864751E-017 -7.248352620541251E-018 6.125368411725001E-019 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 2.45063594146020 30.2648668362770 split increased to 2 itime 1 itsplit 1 acceleration/energy drift too large 3.55123039307981 23.1893576707994 split increased to 2 itime 2 itsplit 1 acceleration/energy drift too large 2.68872839165869 16.4661193949381 split increased to 2 itime 4 itsplit 1 acceleration/energy drift too large 4.36235958005115 20.2655532943208 split increased to 2 itime 5 itsplit 1 acceleration/energy drift too large 4.44785581685517 12.4814465819731 split increased to 2 itime 6 itsplit 1 acceleration/energy drift too large 1.45930770657716 11.9792814219840 split increased to 2 itime 7 itsplit 1 acceleration/energy drift too large 4.78645908039624 35.1580337534984 split increased to 2 itime 35 itsplit 1 acceleration/energy drift too large 3.48903501812187 12.3849779725604 split increased to 2 itime 124 itsplit 1 acceleration/energy drift too large 6.17439974864359 17.2441700127245 split increased to 2 itime 566 itsplit 1 acceleration/energy drift too large 4.26322798414598 29.4227626386828 split increased to 2 itime 2792 itsplit 1 acceleration/energy drift too large 8.05709928894691 24.8731000061786 split increased to 2 itime 4623 itsplit 1 acceleration/energy drift too large 5.70588580661174 14.2962212933154 split increased to 2 itime 5558 itsplit 1 acceleration/energy drift too large 4.09195367467264 11.2257975319880 split increased to 2 itime 5869 itsplit 1 acceleration/energy drift too large 5.25461982317649 13.0196823581335 split increased to 2 itime 5895 itsplit 1 acceleration/energy drift too large 10.0539154656168 44.2028744952343 split increased to 2 itime 6522 itsplit 1 acceleration/energy drift too large 2.31767808837236 14.4399822900730 split increased to 2 itime 6716 itsplit 1 acceleration/energy drift too large 8.87425380930365 29.0039656132960 split increased to 2 itime 7248 itsplit 1 acceleration/energy drift too large 4.73126490449482 12.3493778645183 split increased to 2 itime 8844 itsplit 1 acceleration/energy drift too large 1.99102672286680 10.5675100729127 split increased to 2 itime 9424 itsplit 1 Velocities reset to random values, time 1999.80 acceleration/energy drift too large 4.58362335402096 14.0172775562281 split increased to 2 itime 12666 itsplit 1 acceleration/energy drift too large 5.22844254784862 15.3461489441536 split increased to 2 itime 12818 itsplit 1 acceleration/energy drift too large 1.82262990636730 12.3151750113268 split increased to 2 itime 12993 itsplit 1 acceleration/energy drift too large 2.50057193656713 10.1777126441363 split increased to 2 itime 13817 itsplit 1 acceleration/energy drift too large 5.26271775921505 13.0205125069509 split increased to 2 itime 14385 itsplit 1 acceleration/energy drift too large 2.22331299564014 10.6731577631261 split increased to 2 itime 14925 itsplit 1 acceleration/energy drift too large 5.38613189433752 11.4953098178897 split increased to 2 itime 16357 itsplit 1 acceleration/energy drift too large 2.85334180367225 10.4054852060492 split increased to 2 itime 16664 itsplit 1 acceleration/energy drift too large 4.77226631587378 10.0166003786958 split increased to 2 itime 17641 itsplit 1 acceleration/energy drift too large 7.18486875744236 24.0874762624312 split increased to 2 itime 19211 itsplit 1 Velocities reset to random values, time 3999.80 acceleration/energy drift too large 2.76118247700938 11.5869162485393 split increased to 2 itime 20936 itsplit 1 acceleration/energy drift too large 6.23363865746886 18.6015383955209 split increased to 2 itime 21590 itsplit 1 acceleration/energy drift too large 1.41251545123335 10.5129764012653 split increased to 2 itime 21591 itsplit 1 acceleration/energy drift too large 2.75471085348598 14.9248626838873 split increased to 2 itime 22737 itsplit 1 acceleration/energy drift too large 5.91463319796109 18.4245915940256 split increased to 2 itime 24745 itsplit 1 acceleration/energy drift too large 3.27156728461440 21.3850594902965 split increased to 2 itime 26791 itsplit 1 acceleration/energy drift too large 3.54152246315015 14.4878282886792 split increased to 2 itime 28182 itsplit 1 acceleration/energy drift too large 2.26961084867284 12.9103232245608 split increased to 2 itime 29427 itsplit 1 Velocities reset to random values, time 5999.80 acceleration/energy drift too large 7.71649850266347 17.8073559837711 split increased to 2 itime 30049 itsplit 1 acceleration/energy drift too large 3.97968189913828 13.7012383207568 split increased to 2 itime 30830 itsplit 1 acceleration/energy drift too large 3.73343848359344 13.7916438116659 split increased to 2 itime 32655 itsplit 1 acceleration/energy drift too large 2.26663491113286 13.0533158939566 split increased to 2 itime 32960 itsplit 1 Velocities reset to random values, time 7999.80 acceleration/energy drift too large 10.2272478508141 51.0620376502164 split increased to 2 itime 41735 itsplit 1 acceleration/energy drift too large 7.34189482327403 24.6550896869989 split increased to 2 itime 42499 itsplit 1 acceleration/energy drift too large 3.38542570180131 12.2221674067300 split increased to 2 itime 42901 itsplit 1 acceleration/energy drift too large 11.2079035931813 57.1586678138241 split increased to 2 itime 43490 itsplit 1 acceleration/energy drift too large 4.04304653455460 18.5459809986434 split increased to 2 itime 44544 itsplit 1 acceleration/energy drift too large 7.72035312686289 24.9868158039625 split increased to 2 itime 45177 itsplit 1 acceleration/energy drift too large 4.34899542723403 16.9449291424079 split increased to 2 itime 45182 itsplit 1 acceleration/energy drift too large 3.80242877493467 19.9908322838560 split increased to 2 itime 47229 itsplit 1 acceleration/energy drift too large 2.43522748754176 11.1407679330580 split increased to 2 itime 48056 itsplit 1 acceleration/energy drift too large 7.40190970834492 16.3449319244533 split increased to 2 itime 48603 itsplit 1 acceleration/energy drift too large 4.20518494209941 10.2290085582975 split increased to 2 itime 48993 itsplit 1 acceleration/energy drift too large 6.41487026475852 16.8313808272919 split increased to 2 itime 49631 itsplit 1 Velocities reset to random values, time 9999.80 acceleration/energy drift too large 1.58487717696334 10.7212736542107 split increased to 2 itime 51070 itsplit 1 acceleration/energy drift too large 2.48729851179074 12.7986416660483 split increased to 2 itime 51846 itsplit 1 acceleration/energy drift too large 11.4576638990693 63.3816971413829 split increased to 2 itime 52253 itsplit 1 acceleration/energy drift too large 2.42810091172543 16.9629860623230 split increased to 2 itime 52254 itsplit 1 acceleration/energy drift too large 5.55826454459671 15.5767611330026 split increased to 2 itime 52353 itsplit 1 acceleration/energy drift too large 6.31128087204321 13.9365191425724 split increased to 2 itime 54159 itsplit 1 acceleration/energy drift too large 5.16175960923982 27.1744730449919 split increased to 2 itime 54222 itsplit 1 acceleration/energy drift too large 7.64675950776908 20.3493935665896 split increased to 2 itime 54849 itsplit 1 acceleration/energy drift too large 6.17693197497629 13.5946241445626 split increased to 2 itime 57277 itsplit 1 Velocities reset to random values, time 11999.80 acceleration/energy drift too large 6.04161411128913 13.8963834164425 split increased to 2 itime 61429 itsplit 1 acceleration/energy drift too large 3.84291328760816 10.1754696640553 split increased to 2 itime 62155 itsplit 1 acceleration/energy drift too large 2.28474853752050 15.8493127212477 split increased to 2 itime 63027 itsplit 1 acceleration/energy drift too large 3.33918937578584 14.0889711393740 split increased to 2 itime 64278 itsplit 1 acceleration/energy drift too large 3.96423821746533 10.2441286637972 split increased to 2 itime 66380 itsplit 1 acceleration/energy drift too large 3.25106563760068 24.6867846977113 split increased to 2 itime 66975 itsplit 1 acceleration/energy drift too large 2.75352893033326 19.7936487683326 split increased to 2 itime 67029 itsplit 1 acceleration/energy drift too large 7.13253544220628 19.2799243747448 split increased to 2 itime 67064 itsplit 1 acceleration/energy drift too large 5.79226181484969 14.2994558751836 split increased to 2 itime 67427 itsplit 1 acceleration/energy drift too large 3.60876406822577 10.2388337571817 split increased to 2 itime 68776 itsplit 1 acceleration/energy drift too large 2.40274046345887 11.0813103107384 split increased to 2 itime 68871 itsplit 1 acceleration/energy drift too large 6.26790985102664 16.8582712348360 split increased to 2 itime 69778 itsplit 1 Velocities reset to random values, time 13999.80 acceleration/energy drift too large 4.91733834731869 21.6634942912416 split increased to 2 itime 70962 itsplit 1 acceleration/energy drift too large 5.79001914171994 10.8993211382899 split increased to 2 itime 73344 itsplit 1 acceleration/energy drift too large 3.68254836021802 16.4563958311972 split increased to 2 itime 73665 itsplit 1 acceleration/energy drift too large 3.45532546646789 23.3613715497360 split increased to 2 itime 74990 itsplit 1 acceleration/energy drift too large 6.13635919619488 18.5401285476581 split increased to 2 itime 76859 itsplit 1 acceleration/energy drift too large 6.87151130627845 18.8548394757896 split increased to 2 itime 77050 itsplit 1 acceleration/energy drift too large 4.28154290814799 17.1109357840038 split increased to 2 itime 77575 itsplit 1 acceleration/energy drift too large 3.40781318246054 11.0908932964902 split increased to 2 itime 77672 itsplit 1 acceleration/energy drift too large 10.3873117083375 40.8587371553500 split increased to 2 itime 77789 itsplit 1 acceleration/energy drift too large 2.14464471672795 11.8587422689643 split increased to 2 itime 77790 itsplit 1 acceleration/energy drift too large 6.25230039647147 14.5801930837169 split increased to 2 itime 77862 itsplit 1 acceleration/energy drift too large 4.24968861698396 13.6567719184114 split increased to 2 itime 78200 itsplit 1 Velocities reset to random values, time 15999.80 acceleration/energy drift too large 13.1141659483221 69.1395602424480 split increased to 2 itime 80817 itsplit 1 acceleration/energy drift too large 3.91223379863365 12.7362860381112 split increased to 2 itime 80865 itsplit 1 acceleration/energy drift too large 5.51093838390477 12.2530883525161 split increased to 2 itime 80925 itsplit 1 acceleration/energy drift too large 4.57031026709038 13.7067506810398 split increased to 2 itime 81687 itsplit 1 acceleration/energy drift too large 8.65456935304419 36.0666379557614 split increased to 2 itime 82775 itsplit 1 acceleration/energy drift too large 3.43631935716064 17.4089364271753 split increased to 2 itime 82951 itsplit 1 acceleration/energy drift too large 1.79521171017922 12.3527142800928 split increased to 2 itime 83073 itsplit 1 acceleration/energy drift too large 9.93257088611876 52.7089595995980 split increased to 2 itime 83746 itsplit 1 acceleration/energy drift too large 2.51284077045022 28.1947389501806 split increased to 2 itime 83747 itsplit 1 acceleration/energy drift too large 9.86094869589410 57.1547882019347 split increased to 2 itime 83842 itsplit 1 acceleration/energy drift too large 11.6490479866609 44.1232813537605 split increased to 2 itime 84896 itsplit 1 acceleration/energy drift too large 2.38344546521977 14.8174164401760 split increased to 2 itime 84897 itsplit 1 acceleration/energy drift too large 7.43099319896510 27.5034346118822 split increased to 2 itime 85985 itsplit 1 acceleration/energy drift too large 7.93068788353024 25.2981897829692 split increased to 2 itime 89407 itsplit 1 acceleration/energy drift too large 7.88082487806058 29.5554072108418 split increased to 2 itime 89802 itsplit 1 Velocities reset to random values, time 17999.80 acceleration/energy drift too large 6.44480847945492 21.1790577648411 split increased to 2 itime 93298 itsplit 1 acceleration/energy drift too large 2.18541783201846 13.4921086850343 split increased to 2 itime 93917 itsplit 1 acceleration/energy drift too large 2.10867157793055 12.8262537529640 split increased to 2 itime 95288 itsplit 1 acceleration/energy drift too large 5.56737649914396 19.8142665709726 split increased to 2 itime 97445 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= 33.0312500000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.00000 1 ACC 2 260.00000 1.00000 1 ACC 3 270.00000 0.00000 1 ACC 4 280.00000 1.00000 1 ACC 5 290.00000 0.00000 1 ACC 6 300.00000 1.00000 1 ACC 7 310.00000 0.00000 1 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 1.00000 1 ACC 14 380.00000 0.00000 1 ACC 15 390.00000 1.00000 1 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 7.47751875862093 25.5449713464121 split increased to 2 itime 100514 itsplit 1 acceleration/energy drift too large 4.07864525408062 10.9735912764235 split increased to 2 itime 101180 itsplit 1 acceleration/energy drift too large 5.44169258141506 13.9981586755443 split increased to 2 itime 101649 itsplit 1 acceleration/energy drift too large 5.84596412995461 20.9296218959883 split increased to 2 itime 103402 itsplit 1 acceleration/energy drift too large 3.72098345213532 31.3411412279215 split increased to 2 itime 104808 itsplit 1 acceleration/energy drift too large 11.2898137721479 60.9896698403549 split increased to 2 itime 107084 itsplit 1 Velocities reset to random values, time 21999.80 acceleration/energy drift too large 4.40865361374287 14.2579424030985 split increased to 2 itime 111821 itsplit 1 acceleration/energy drift too large 6.16713787185276 10.8523195397016 split increased to 2 itime 113358 itsplit 1 acceleration/energy drift too large 5.59105089622593 14.6341534422653 split increased to 2 itime 116315 itsplit 1 acceleration/energy drift too large 2.08126745068321 13.5841017378972 split increased to 2 itime 117479 itsplit 1 acceleration/energy drift too large 11.3964583290280 63.5542959967667 split increased to 2 itime 117822 itsplit 1 acceleration/energy drift too large 7.93532310808588 24.7279347218759 split increased to 2 itime 117921 itsplit 1 acceleration/energy drift too large 2.58783009205759 11.4687547170133 split increased to 2 itime 119620 itsplit 1 acceleration/energy drift too large 13.3614421842744 78.9401795892064 split increased to 2 itime 119944 itsplit 1 Velocities reset to random values, time 23999.80 acceleration/energy drift too large 9.35219129126635 46.0916077009836 split increased to 2 itime 122095 itsplit 1 acceleration/energy drift too large 5.39558567625896 12.8631347533727 split increased to 2 itime 123530 itsplit 1 acceleration/energy drift too large 5.52744402952823 13.5570984817836 split increased to 2 itime 123841 itsplit 1 acceleration/energy drift too large 5.02333906300500 17.7041782929329 split increased to 2 itime 126250 itsplit 1 acceleration/energy drift too large 9.00135975010131 26.8278467598703 split increased to 2 itime 128271 itsplit 1 Velocities reset to random values, time 25999.80 acceleration/energy drift too large 2.90369319729736 18.6290356932018 split increased to 2 itime 131430 itsplit 1 acceleration/energy drift too large 5.19703791916983 10.3064512686059 split increased to 2 itime 133981 itsplit 1 acceleration/energy drift too large 4.32633470764754 15.9710726340007 split increased to 2 itime 134103 itsplit 1 Velocities reset to random values, time 27999.80 acceleration/energy drift too large 12.1027000499844 72.2599914997127 split increased to 2 itime 140257 itsplit 1 acceleration/energy drift too large 2.38704217039407 11.9480346067532 split increased to 4 itime 140257 itsplit 1 acceleration/energy drift too large 2.69571353833265 22.9084017398372 split increased to 2 itime 143492 itsplit 1 acceleration/energy drift too large 4.41205703912584 11.5243929020828 split increased to 2 itime 144593 itsplit 1 acceleration/energy drift too large 3.74725743918734 28.3399417306612 split increased to 2 itime 145834 itsplit 1 acceleration/energy drift too large 9.47582033248301 39.0678182595833 split increased to 2 itime 146683 itsplit 1 acceleration/energy drift too large 7.66864074108466 26.7850516854001 split increased to 2 itime 148543 itsplit 1 acceleration/energy drift too large 5.16907715320873 13.4486569349165 split increased to 2 itime 149940 itsplit 1 Velocities reset to random values, time 29999.80 acceleration/energy drift too large 6.55021944945666 17.8145413850905 split increased to 2 itime 152359 itsplit 1 acceleration/energy drift too large 4.49418684877101 14.0413531009880 split increased to 2 itime 155364 itsplit 1 acceleration/energy drift too large 7.82092466131203 15.2528944138096 split increased to 2 itime 155950 itsplit 1 acceleration/energy drift too large 7.62235478316594 13.0065853520451 split increased to 2 itime 156692 itsplit 1 acceleration/energy drift too large 2.40643466268650 10.0954332129897 split increased to 2 itime 156910 itsplit 1 Velocities reset to random values, time 31999.80 acceleration/energy drift too large 7.35332891315433 28.4070895964848 split increased to 2 itime 161130 itsplit 1 acceleration/energy drift too large 1.54322312640791 11.3990763256420 split increased to 2 itime 161131 itsplit 1 acceleration/energy drift too large 3.34102187246166 20.4698491115587 split increased to 2 itime 161928 itsplit 1 acceleration/energy drift too large 2.82477416069976 22.7352647130894 split increased to 2 itime 163245 itsplit 1 acceleration/energy drift too large 4.07867339197659 17.4395403671786 split increased to 2 itime 163387 itsplit 1 acceleration/energy drift too large 5.54010701824379 10.4194400699046 split increased to 2 itime 163509 itsplit 1 acceleration/energy drift too large 8.99722073714139 37.3980232309123 split increased to 2 itime 164224 itsplit 1 acceleration/energy drift too large 3.51459462617278 12.0701996263724 split increased to 2 itime 164331 itsplit 1 acceleration/energy drift too large 3.00280395291864 11.0325758646670 split increased to 2 itime 164361 itsplit 1 acceleration/energy drift too large 5.64321751351440 12.9886846619072 split increased to 2 itime 167825 itsplit 1 acceleration/energy drift too large 3.93910733303676 15.4422590596853 split increased to 2 itime 168795 itsplit 1 Velocities reset to random values, time 33999.80 acceleration/energy drift too large 5.33583379878574 19.4103935815173 split increased to 2 itime 174037 itsplit 1 acceleration/energy drift too large 6.84691446536164 27.7674989906776 split increased to 2 itime 174827 itsplit 1 acceleration/energy drift too large 2.59238965788831 12.2741641270197 split increased to 2 itime 178416 itsplit 1 acceleration/energy drift too large 2.66840583062836 13.9525103219437 split increased to 2 itime 178419 itsplit 1 acceleration/energy drift too large 11.2329321701859 57.3452680492286 split increased to 2 itime 178672 itsplit 1 acceleration/energy drift too large 4.55654245731672 17.7033972509772 split increased to 2 itime 178856 itsplit 1 Velocities reset to random values, time 35999.80 acceleration/energy drift too large 5.88354877597427 13.7364753174062 split increased to 2 itime 180587 itsplit 1 acceleration/energy drift too large 7.09893521161183 19.6090709744255 split increased to 2 itime 182984 itsplit 1 acceleration/energy drift too large 4.14110955639075 10.9459986120418 split increased to 2 itime 183134 itsplit 1 acceleration/energy drift too large 2.89086588978128 21.1042847744719 split increased to 2 itime 186026 itsplit 1 acceleration/energy drift too large 7.23153334359751 16.5674917114068 split increased to 2 itime 186191 itsplit 1 acceleration/energy drift too large 3.43468477782184 26.5159253886503 split increased to 2 itime 186715 itsplit 1 acceleration/energy drift too large 9.06208103535362 24.3049832918958 split increased to 2 itime 189073 itsplit 1 acceleration/energy drift too large 7.62267091712175 17.4749221042404 split increased to 2 itime 189564 itsplit 1 Velocities reset to random values, time 37999.80 acceleration/energy drift too large 4.96682565014359 13.2968307244120 split increased to 2 itime 191792 itsplit 1 acceleration/energy drift too large 4.33069639198321 11.2636291162189 split increased to 2 itime 195332 itsplit 1 acceleration/energy drift too large 9.84781303065440 48.5023933456022 split increased to 2 itime 195754 itsplit 1 acceleration/energy drift too large 2.27986823891657 10.8724913837531 split increased to 2 itime 195755 itsplit 1 acceleration/energy drift too large 6.40113761220497 11.3092049449880 split increased to 2 itime 197720 itsplit 1 acceleration/energy drift too large 5.80965436737274 13.5600545734404 split increased to 2 itime 198804 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= 66.1406250000000 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 2 ACC 2 260.00000 1.00000 2 ACC 3 270.00000 0.50000 2 ACC 4 280.00000 0.50000 2 ACC 5 290.00000 0.50000 2 ACC 6 300.00000 1.00000 2 ACC 7 310.00000 0.50000 2 ACC 8 320.00000 0.50000 2 ACC 9 330.00000 0.00000 2 ACC 10 340.00000 0.50000 2 ACC 11 350.00000 0.50000 2 ACC 12 360.00000 1.00000 2 ACC 13 370.00000 1.00000 2 ACC 14 380.00000 0.50000 2 ACC 15 390.00000 1.00000 2 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 2.07414209823153 12.0563725198080 split increased to 2 itime 200329 itsplit 1 acceleration/energy drift too large 5.43792286814021 17.8710130503782 split increased to 2 itime 201033 itsplit 1 acceleration/energy drift too large 6.09427061989615 22.9396296621916 split increased to 2 itime 202015 itsplit 1 acceleration/energy drift too large 6.25410110008772 16.4093599323524 split increased to 2 itime 202218 itsplit 1 acceleration/energy drift too large 4.89326478889056 11.6807195000026 split increased to 2 itime 203682 itsplit 1 acceleration/energy drift too large 7.60178294879138 25.6114249413718 split increased to 2 itime 205551 itsplit 1 acceleration/energy drift too large 4.22869516260420 10.9721510415164 split increased to 2 itime 206773 itsplit 1 acceleration/energy drift too large 4.52812569284220 13.4665899040602 split increased to 2 itime 209941 itsplit 1 Velocities reset to random values, time 41999.80 acceleration/energy drift too large 4.53998935837118 10.5456392570919 split increased to 2 itime 210579 itsplit 1 acceleration/energy drift too large 2.76369313833234 20.7410048037529 split increased to 2 itime 212534 itsplit 1 acceleration/energy drift too large 9.66089076598050 52.8472177382787 split increased to 2 itime 212935 itsplit 1 acceleration/energy drift too large 9.79496782943314 45.7572648060199 split increased to 2 itime 218814 itsplit 1 acceleration/energy drift too large 5.32068158111846 12.1919282766055 split increased to 2 itime 219191 itsplit 1 Velocities reset to random values, time 43999.80 acceleration/energy drift too large 5.28905805835363 17.0819493974468 split increased to 2 itime 223191 itsplit 1 acceleration/energy drift too large 8.50111846038221 32.6438656240447 split increased to 2 itime 223377 itsplit 1 acceleration/energy drift too large 3.93079710351154 30.1136620046844 split increased to 2 itime 224468 itsplit 1 acceleration/energy drift too large 7.51073689628212 33.6063304411252 split increased to 2 itime 224973 itsplit 1 acceleration/energy drift too large 4.05204451352571 13.6778308222909 split increased to 2 itime 225078 itsplit 1 acceleration/energy drift too large 6.02532905190700 16.9403458223521 split increased to 2 itime 226423 itsplit 1 acceleration/energy drift too large 2.90238076664903 16.8794667449051 split increased to 2 itime 228016 itsplit 1 acceleration/energy drift too large 14.3751026845630 110.698787830979 split increased to 2 itime 229112 itsplit 1 acceleration/energy drift too large 2.96085029934159 10.1981182207276 split increased to 2 itime 229852 itsplit 1 Velocities reset to random values, time 45999.80 acceleration/energy drift too large 6.88668497129105 23.0544045244218 split increased to 2 itime 231168 itsplit 1 acceleration/energy drift too large 11.1593876399256 41.6541957558349 split increased to 2 itime 231699 itsplit 1 acceleration/energy drift too large 3.66258392676894 10.8964653493111 split increased to 2 itime 239256 itsplit 1 Velocities reset to random values, time 47999.80 acceleration/energy drift too large 3.37223993469837 15.8384490819893 split increased to 2 itime 242834 itsplit 1 acceleration/energy drift too large 7.66080338429012 21.0836117032489 split increased to 2 itime 245603 itsplit 1 acceleration/energy drift too large 3.27090889715702 20.9259643260654 split increased to 2 itime 246686 itsplit 1 acceleration/energy drift too large 7.32572006307396 14.7927766119278 split increased to 2 itime 246991 itsplit 1 acceleration/energy drift too large 6.69608746877587 15.8243832777417 split increased to 2 itime 248099 itsplit 1 acceleration/energy drift too large 4.40239089222515 15.5033145864787 split increased to 2 itime 249259 itsplit 1 Velocities reset to random values, time 49999.80 acceleration/energy drift too large 5.00528267997148 19.2345953091958 split increased to 2 itime 253358 itsplit 1 acceleration/energy drift too large 4.03643905658413 11.1660394198559 split increased to 2 itime 254267 itsplit 1 acceleration/energy drift too large 4.44588776243994 10.0005669522453 split increased to 2 itime 256225 itsplit 1 acceleration/energy drift too large 4.35045999862963 16.9787968818540 split increased to 2 itime 256928 itsplit 1 acceleration/energy drift too large 9.40539566843459 41.9855452786899 split increased to 2 itime 256976 itsplit 1 acceleration/energy drift too large 5.26063277622618 18.6684801364469 split increased to 2 itime 258370 itsplit 1 acceleration/energy drift too large 4.24351072812071 10.1468437953451 split increased to 2 itime 259254 itsplit 1 acceleration/energy drift too large 6.20252038299588 21.7938916286108 split increased to 2 itime 259434 itsplit 1 acceleration/energy drift too large 3.52019735726384 15.5403710288937 split increased to 2 itime 259844 itsplit 1 Velocities reset to random values, time 51999.80 acceleration/energy drift too large 4.39227187257631 10.6119180668478 split increased to 2 itime 261534 itsplit 1 acceleration/energy drift too large 6.49481217969686 11.2071435680491 split increased to 2 itime 263381 itsplit 1 acceleration/energy drift too large 4.27198667029657 11.5596954068170 split increased to 2 itime 266040 itsplit 1 acceleration/energy drift too large 5.21868792250144 17.4978507044932 split increased to 2 itime 266348 itsplit 1 acceleration/energy drift too large 4.54105069500913 10.9413175160461 split increased to 2 itime 268163 itsplit 1 Velocities reset to random values, time 53999.80 acceleration/energy drift too large 4.47520237806007 10.5872139442920 split increased to 2 itime 270266 itsplit 1 acceleration/energy drift too large 8.68736755213388 40.7955209425880 split increased to 2 itime 276849 itsplit 1 acceleration/energy drift too large 5.52257193741285 36.3779700496623 split increased to 2 itime 277070 itsplit 1 Velocities reset to random values, time 55999.80 acceleration/energy drift too large 12.7955583010754 66.3241740551414 split increased to 2 itime 282386 itsplit 1 acceleration/energy drift too large 4.53954051257308 13.6625925037335 split increased to 2 itime 284609 itsplit 1 acceleration/energy drift too large 3.62908661756334 11.7762957154061 split increased to 2 itime 286707 itsplit 1 acceleration/energy drift too large 5.87899878145218 18.9830523678394 split increased to 2 itime 287476 itsplit 1 acceleration/energy drift too large 5.72202157585342 17.6441871558683 split increased to 2 itime 287545 itsplit 1 acceleration/energy drift too large 5.82353846167215 25.7418989277909 split increased to 2 itime 289694 itsplit 1 Velocities reset to random values, time 57999.80 acceleration/energy drift too large 15.6250661151777 112.558002619151 split increased to 2 itime 290002 itsplit 1 acceleration/energy drift too large 2.40479027403814 10.7868576631004 split increased to 4 itime 290002 itsplit 1 acceleration/energy drift too large 2.84581148956470 13.0370987762028 split increased to 2 itime 292166 itsplit 1 acceleration/energy drift too large 6.62092050527519 20.1587919189670 split increased to 2 itime 293138 itsplit 1 acceleration/energy drift too large 5.76492518022225 18.2438244057071 split increased to 2 itime 293205 itsplit 1 acceleration/energy drift too large 5.54917977772849 15.2961657441590 split increased to 2 itime 293435 itsplit 1 acceleration/energy drift too large 5.17811066067095 12.7562866052431 split increased to 2 itime 294771 itsplit 1 acceleration/energy drift too large 5.34021069195665 14.2396695918083 split increased to 2 itime 295077 itsplit 1 acceleration/energy drift too large 2.23384526126143 12.3579371949379 split increased to 2 itime 295078 itsplit 1 acceleration/energy drift too large 7.08108610859793 33.6379221309422 split increased to 2 itime 295747 itsplit 1 acceleration/energy drift too large 6.51059365168459 14.9030755926860 split increased to 2 itime 296334 itsplit 1 acceleration/energy drift too large 7.14949008842554 17.0416171390976 split increased to 2 itime 298661 itsplit 1 acceleration/energy drift too large 1.23580101900629 10.9024606157959 split increased to 2 itime 299673 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= 99.7070312500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.00000 3 ACC 2 260.00000 0.66667 3 ACC 3 270.00000 0.33333 3 ACC 4 280.00000 0.33333 3 ACC 5 290.00000 0.66667 3 ACC 6 300.00000 0.66667 3 ACC 7 310.00000 0.66667 3 ACC 8 320.00000 0.33333 3 ACC 9 330.00000 0.00000 3 ACC 10 340.00000 0.66667 3 ACC 11 350.00000 0.66667 3 ACC 12 360.00000 1.00000 3 ACC 13 370.00000 1.00000 3 ACC 14 380.00000 0.33333 3 ACC 15 390.00000 1.00000 3 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 2.53192077144098 19.4413455747984 split increased to 2 itime 301013 itsplit 1 acceleration/energy drift too large 2.51846037812669 12.8605085785537 split increased to 2 itime 301750 itsplit 1 acceleration/energy drift too large 9.29928641428075 48.1402269734789 split increased to 2 itime 303411 itsplit 1 acceleration/energy drift too large 4.20364977433121 14.6152449024260 split increased to 2 itime 303454 itsplit 1 acceleration/energy drift too large 5.21187929696737 18.8578322031108 split increased to 2 itime 304135 itsplit 1 acceleration/energy drift too large 6.17117200053113 23.3993914473717 split increased to 2 itime 304152 itsplit 1 acceleration/energy drift too large 6.19640433418686 17.1605474998751 split increased to 2 itime 306343 itsplit 1 acceleration/energy drift too large 5.26089509725546 20.7862513216124 split increased to 2 itime 307409 itsplit 1 Velocities reset to random values, time 61999.80 acceleration/energy drift too large 5.57903895715736 16.9693805596705 split increased to 2 itime 313618 itsplit 1 acceleration/energy drift too large 8.20154668993988 18.2821558407760 split increased to 2 itime 315173 itsplit 1 acceleration/energy drift too large 5.89061265115339 11.0212145403702 split increased to 2 itime 315967 itsplit 1 acceleration/energy drift too large 5.55483825306002 11.0296161317852 split increased to 2 itime 316502 itsplit 1 acceleration/energy drift too large 6.36381397484558 18.9648243041679 split increased to 2 itime 316696 itsplit 1 acceleration/energy drift too large 13.8799316890061 77.9513504898519 split increased to 2 itime 317010 itsplit 1 acceleration/energy drift too large 4.71382437526507 14.6403733942144 split increased to 2 itime 318226 itsplit 1 Velocities reset to random values, time 63999.80 acceleration/energy drift too large 7.06715532330402 36.1373384667654 split increased to 2 itime 320167 itsplit 1 acceleration/energy drift too large 2.08613882028108 12.4508930654809 split increased to 2 itime 321442 itsplit 1 acceleration/energy drift too large 4.18546622805350 13.7707092108901 split increased to 2 itime 323480 itsplit 1 acceleration/energy drift too large 3.56120653132826 10.8243324314884 split increased to 2 itime 325450 itsplit 1 Velocities reset to random values, time 65999.80 acceleration/energy drift too large 6.18977511014005 25.5028263948053 split increased to 2 itime 334156 itsplit 1 acceleration/energy drift too large 4.41248793686944 13.2917100675527 split increased to 2 itime 335181 itsplit 1 acceleration/energy drift too large 5.28661996019666 20.4125794168544 split increased to 2 itime 335553 itsplit 1 acceleration/energy drift too large 4.88919023988760 26.4223939928684 split increased to 2 itime 336722 itsplit 1 acceleration/energy drift too large 3.61877480820579 10.5809614326893 split increased to 2 itime 336919 itsplit 1 acceleration/energy drift too large 2.03166239073369 10.2717762346269 split increased to 2 itime 337894 itsplit 1 acceleration/energy drift too large 6.30131979908843 11.4638134231309 split increased to 2 itime 338469 itsplit 1 acceleration/energy drift too large 6.53471271645322 24.7924758720616 split increased to 2 itime 339013 itsplit 1 Velocities reset to random values, time 67999.80 acceleration/energy drift too large 5.67976060258287 24.3786299724186 split increased to 2 itime 341378 itsplit 1 acceleration/energy drift too large 5.25702207459893 14.9462353805653 split increased to 2 itime 342842 itsplit 1 acceleration/energy drift too large 4.81853752781595 13.2279708156130 split increased to 2 itime 343352 itsplit 1 acceleration/energy drift too large 4.90721937224142 18.0509872729966 split increased to 2 itime 344376 itsplit 1 acceleration/energy drift too large 4.29956907624284 13.6206596282588 split increased to 2 itime 344549 itsplit 1 acceleration/energy drift too large 4.59395980718048 15.2271088999931 split increased to 2 itime 347319 itsplit 1 acceleration/energy drift too large 4.49829120127182 10.7879016556309 split increased to 2 itime 347585 itsplit 1 acceleration/energy drift too large 5.09027361759830 17.2688982602830 split increased to 2 itime 347785 itsplit 1 acceleration/energy drift too large 5.81214127930400 15.0357252103690 split increased to 2 itime 348090 itsplit 1 acceleration/energy drift too large 6.35984527543621 14.6647556979808 split increased to 2 itime 349751 itsplit 1 Velocities reset to random values, time 69999.80 acceleration/energy drift too large 3.20640650973093 21.7427968954456 split increased to 2 itime 350072 itsplit 1 acceleration/energy drift too large 4.17861446840226 11.4713828130609 split increased to 2 itime 351623 itsplit 1 acceleration/energy drift too large 5.07632496687076 12.8716124076284 split increased to 2 itime 351904 itsplit 1 acceleration/energy drift too large 3.84251809860451 15.5715298186739 split increased to 2 itime 351905 itsplit 1 acceleration/energy drift too large 8.16746267846482 17.7143654005857 split increased to 2 itime 353491 itsplit 1 acceleration/energy drift too large 3.25014945751703 23.3309474643091 split increased to 2 itime 357020 itsplit 1 acceleration/energy drift too large 6.29265421622960 22.2820726973010 split increased to 2 itime 357760 itsplit 1 acceleration/energy drift too large 4.84481161380533 10.2537951212078 split increased to 2 itime 359591 itsplit 1 Velocities reset to random values, time 71999.80 acceleration/energy drift too large 3.14049428558424 12.0811186545344 split increased to 2 itime 361700 itsplit 1 acceleration/energy drift too large 9.25753862200608 40.0206457308917 split increased to 2 itime 363347 itsplit 1 acceleration/energy drift too large 9.92519474797638 49.1126523377728 split increased to 2 itime 365867 itsplit 1 acceleration/energy drift too large 5.95494229693293 11.5958881541050 split increased to 2 itime 366058 itsplit 1 acceleration/energy drift too large 6.97969677130265 20.6093813276268 split increased to 2 itime 366237 itsplit 1 acceleration/energy drift too large 3.88975474968336 12.8035780287080 split increased to 2 itime 367417 itsplit 1 acceleration/energy drift too large 11.8287088890422 65.5153000735396 split increased to 2 itime 368013 itsplit 1 acceleration/energy drift too large 2.80986346861997 18.3920551207488 split increased to 2 itime 368264 itsplit 1 Velocities reset to random values, time 73999.80 acceleration/energy drift too large 8.32428366239543 26.5810183596208 split increased to 2 itime 370010 itsplit 1 acceleration/energy drift too large 8.03702587782433 22.5941449358526 split increased to 2 itime 370666 itsplit 1 acceleration/energy drift too large 5.85650422961428 13.9226944006067 split increased to 2 itime 370766 itsplit 1 acceleration/energy drift too large 5.81465233104809 14.6849479953501 split increased to 2 itime 371063 itsplit 1 acceleration/energy drift too large 5.19433116171876 12.5372753422716 split increased to 2 itime 371740 itsplit 1 acceleration/energy drift too large 2.18531945680517 11.5675363199987 split increased to 2 itime 372048 itsplit 1 acceleration/energy drift too large 9.58383690945660 44.4146721972973 split increased to 2 itime 373394 itsplit 1 acceleration/energy drift too large 5.89291980041978 21.9624642329448 split increased to 2 itime 374270 itsplit 1 acceleration/energy drift too large 4.07611664224216 12.3964594836516 split increased to 2 itime 374767 itsplit 1 acceleration/energy drift too large 8.67119610775591 37.8243828410061 split increased to 2 itime 374822 itsplit 1 acceleration/energy drift too large 10.1042615211255 45.2099324594044 split increased to 2 itime 375303 itsplit 1 Velocities reset to random values, time 75999.80 acceleration/energy drift too large 5.00467078902445 15.0252961085287 split increased to 2 itime 380208 itsplit 1 acceleration/energy drift too large 7.02507602571786 14.4408574409482 split increased to 2 itime 380698 itsplit 1 acceleration/energy drift too large 4.05656269074341 15.3434666358559 split increased to 2 itime 382297 itsplit 1 acceleration/energy drift too large 5.84661008795145 11.4152787697294 split increased to 2 itime 382543 itsplit 1 acceleration/energy drift too large 5.97899538112336 12.9880550602018 split increased to 2 itime 383765 itsplit 1 acceleration/energy drift too large 7.94013357462852 36.2018773971367 split increased to 2 itime 384277 itsplit 1 acceleration/energy drift too large 2.63287703951721 17.7044754381835 split increased to 2 itime 385445 itsplit 1 acceleration/energy drift too large 5.25071730358504 11.4562440229396 split increased to 2 itime 386351 itsplit 1 acceleration/energy drift too large 5.58392448493530 13.4420032048153 split increased to 2 itime 386660 itsplit 1 acceleration/energy drift too large 5.70165427021771 16.5640989143913 split increased to 2 itime 386974 itsplit 1 acceleration/energy drift too large 5.77851075761855 15.2316141027637 split increased to 2 itime 387428 itsplit 1 acceleration/energy drift too large 5.97309835121525 12.7949166078939 split increased to 2 itime 388103 itsplit 1 Velocities reset to random values, time 77999.80 acceleration/energy drift too large 3.72257984986201 26.6050111101666 split increased to 2 itime 390887 itsplit 1 acceleration/energy drift too large 2.47149022914947 12.4257618123714 split increased to 2 itime 391320 itsplit 1 acceleration/energy drift too large 11.3644469462140 56.7133348076318 split increased to 2 itime 391679 itsplit 1 acceleration/energy drift too large 7.80616972907130 30.1070582806655 split increased to 2 itime 392046 itsplit 1 acceleration/energy drift too large 4.63388103866988 13.5517810416969 split increased to 2 itime 393165 itsplit 1 acceleration/energy drift too large 3.03605475067617 11.6173461656846 split increased to 2 itime 395442 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= 132.390625000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.00000 4 ACC 2 260.00000 0.50000 4 ACC 3 270.00000 0.25000 4 ACC 4 280.00000 0.25000 4 ACC 5 290.00000 0.50000 4 ACC 6 300.00000 0.50000 4 ACC 7 310.00000 0.75000 4 ACC 8 320.00000 0.25000 4 ACC 9 330.00000 0.25000 4 ACC 10 340.00000 0.50000 4 ACC 11 350.00000 0.75000 4 ACC 12 360.00000 1.00000 4 ACC 13 370.00000 0.75000 4 ACC 14 380.00000 0.50000 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 2.75697939825263 13.0524836466187 split increased to 2 itime 400008 itsplit 1 acceleration/energy drift too large 2.89357016363284 13.3173643112923 split increased to 2 itime 400017 itsplit 1 acceleration/energy drift too large 4.33082211225894 10.0553610413658 split increased to 2 itime 400029 itsplit 1 acceleration/energy drift too large 1.80786753336865 10.8882956791615 split increased to 2 itime 402328 itsplit 1 acceleration/energy drift too large 5.72060587527450 34.0840405210860 split increased to 2 itime 403164 itsplit 1 acceleration/energy drift too large 2.71590566625076 12.0771425975181 split increased to 2 itime 405211 itsplit 1 acceleration/energy drift too large 3.41404958625739 26.4746732757785 split increased to 2 itime 405934 itsplit 1 acceleration/energy drift too large 2.66318543473227 18.1055285762532 split increased to 2 itime 406535 itsplit 1 Velocities reset to random values, time 81999.80 acceleration/energy drift too large 5.42066879496154 14.6179776587684 split increased to 2 itime 411463 itsplit 1 acceleration/energy drift too large 6.64526887041216 33.5310545803773 split increased to 2 itime 414316 itsplit 1 acceleration/energy drift too large 7.24523352115810 18.6621093215062 split increased to 2 itime 415810 itsplit 1 acceleration/energy drift too large 4.24389658501114 13.5738446116493 split increased to 2 itime 418335 itsplit 1 acceleration/energy drift too large 4.64528256455843 13.3072502401385 split increased to 2 itime 418345 itsplit 1 acceleration/energy drift too large 4.53070996475438 13.7081148080877 split increased to 2 itime 419351 itsplit 1 Velocities reset to random values, time 83999.80 acceleration/energy drift too large 2.86219547096365 18.6669122783441 split increased to 2 itime 426021 itsplit 1 acceleration/energy drift too large 3.52221595050385 11.8435671942682 split increased to 2 itime 428039 itsplit 1 acceleration/energy drift too large 3.38014369306687 13.1618089067319 split increased to 2 itime 428213 itsplit 1 acceleration/energy drift too large 5.41074985016532 15.2053101768752 split increased to 2 itime 429484 itsplit 1 Velocities reset to random values, time 85999.80 acceleration/energy drift too large 4.56683486423202 14.1975788818081 split increased to 2 itime 430338 itsplit 1 acceleration/energy drift too large 4.87635307013063 15.1499964637103 split increased to 2 itime 431278 itsplit 1 acceleration/energy drift too large 3.61197232309290 16.5575807318585 split increased to 2 itime 431279 itsplit 1 acceleration/energy drift too large 3.13481386839482 11.6301948037740 split increased to 2 itime 431302 itsplit 1 acceleration/energy drift too large 6.25507758224206 21.3039098986555 split increased to 2 itime 432048 itsplit 1 acceleration/energy drift too large 5.88453268695230 11.0058402101515 split increased to 2 itime 433124 itsplit 1 acceleration/energy drift too large 4.09316484627603 12.3446425071448 split increased to 2 itime 433243 itsplit 1 acceleration/energy drift too large 8.94479783879583 43.7364742727631 split increased to 2 itime 433446 itsplit 1 acceleration/energy drift too large 1.51748158213859 15.4390586947897 split increased to 2 itime 435232 itsplit 1 acceleration/energy drift too large 3.68150108948370 12.2568588034853 split increased to 2 itime 435566 itsplit 1 acceleration/energy drift too large 7.06748032045658 14.7600769311824 split increased to 2 itime 435780 itsplit 1 Velocities reset to random values, time 87999.80 acceleration/energy drift too large 9.16262310792741 36.3615630368509 split increased to 2 itime 441298 itsplit 1 acceleration/energy drift too large 5.48606719619940 15.0596724466757 split increased to 2 itime 444295 itsplit 1 acceleration/energy drift too large 4.84015990817813 17.5406948404413 split increased to 2 itime 444730 itsplit 1 acceleration/energy drift too large 4.22207982611081 10.2829229240336 split increased to 2 itime 444871 itsplit 1 acceleration/energy drift too large 6.15694219249526 15.7124984416523 split increased to 2 itime 446294 itsplit 1 acceleration/energy drift too large 5.62988281177030 16.1481783408536 split increased to 2 itime 448990 itsplit 1 acceleration/energy drift too large 7.79664115997697 24.9403719714308 split increased to 2 itime 449765 itsplit 1 acceleration/energy drift too large 6.17724785314965 15.8493424008508 split increased to 2 itime 449956 itsplit 1 Velocities reset to random values, time 89999.80 acceleration/energy drift too large 2.51973282248349 18.6629092977027 split increased to 2 itime 450091 itsplit 1 acceleration/energy drift too large 5.17258955581520 10.8249572405025 split increased to 2 itime 452354 itsplit 1 acceleration/energy drift too large 6.17155120096355 17.5612584281085 split increased to 2 itime 455739 itsplit 1 acceleration/energy drift too large 4.97555856384882 10.8756163571003 split increased to 2 itime 455856 itsplit 1 acceleration/energy drift too large 9.81698157693734 54.0984981508740 split increased to 2 itime 456054 itsplit 1 acceleration/energy drift too large 2.92756035544891 11.9047454280408 split increased to 2 itime 456055 itsplit 1 acceleration/energy drift too large 6.71812587682566 20.3870095465312 split increased to 2 itime 458064 itsplit 1 acceleration/energy drift too large 3.31250637627925 10.6271393533066 split increased to 2 itime 458740 itsplit 1 acceleration/energy drift too large 3.83456281697244 17.2299491750104 split increased to 2 itime 458748 itsplit 1 acceleration/energy drift too large 9.32002881073488 30.6291052033207 split increased to 2 itime 459018 itsplit 1 acceleration/energy drift too large 11.4376150411343 58.0989945499016 split increased to 2 itime 459119 itsplit 1 acceleration/energy drift too large 5.21875602337595 12.9734880434853 split increased to 2 itime 459189 itsplit 1 acceleration/energy drift too large 2.58671095366563 10.3744288034681 split increased to 2 itime 459995 itsplit 1 Velocities reset to random values, time 91999.80 acceleration/energy drift too large 5.80887098126916 15.1779201770570 split increased to 2 itime 460693 itsplit 1 acceleration/energy drift too large 6.93012244730581 19.2207599785220 split increased to 2 itime 464138 itsplit 1 acceleration/energy drift too large 3.52244928863298 14.1818363426985 split increased to 2 itime 464978 itsplit 1 acceleration/energy drift too large 7.90067619008309 22.9679313149680 split increased to 2 itime 465161 itsplit 1 acceleration/energy drift too large 3.98877655178798 10.7314055203689 split increased to 2 itime 465163 itsplit 1 acceleration/energy drift too large 7.99277574664488 33.8597434713727 split increased to 2 itime 467110 itsplit 1 acceleration/energy drift too large 3.28759314972751 20.3166513959201 split increased to 4 itime 467110 itsplit 1 acceleration/energy drift too large 2.83147002296540 17.1112967860577 split increased to 2 itime 468234 itsplit 1 Velocities reset to random values, time 93999.80 acceleration/energy drift too large 6.12799161149901 16.2817540422263 split increased to 2 itime 472933 itsplit 1 acceleration/energy drift too large 3.71309457667795 10.4316240849017 split increased to 2 itime 473065 itsplit 1 acceleration/energy drift too large 5.24285519302931 16.3641749187833 split increased to 2 itime 474839 itsplit 1 acceleration/energy drift too large 5.95609183667461 12.2524693159952 split increased to 2 itime 475730 itsplit 1 acceleration/energy drift too large 2.17620029731013 12.0321030203820 split increased to 2 itime 477373 itsplit 1 acceleration/energy drift too large 3.55238581621939 10.5782306966555 split increased to 2 itime 477480 itsplit 1 acceleration/energy drift too large 5.16717635938183 11.9111496167451 split increased to 2 itime 478444 itsplit 1 Velocities reset to random values, time 95999.80 acceleration/energy drift too large 3.39405989427430 20.7373834516555 split increased to 2 itime 481693 itsplit 1 acceleration/energy drift too large 3.66742479336726 10.7717299981624 split increased to 2 itime 486844 itsplit 1 acceleration/energy drift too large 10.2748470232557 50.8668993420202 split increased to 2 itime 487283 itsplit 1 Velocities reset to random values, time 97999.80 acceleration/energy drift too large 2.97048002254075 22.7967975465820 split increased to 2 itime 492576 itsplit 1 acceleration/energy drift too large 8.25480757431339 35.4437273983083 split increased to 2 itime 493127 itsplit 1 acceleration/energy drift too large 4.81055367287405 14.8398315662633 split increased to 2 itime 494191 itsplit 1 acceleration/energy drift too large 4.72297582815352 15.8369394411336 split increased to 2 itime 494498 itsplit 1 acceleration/energy drift too large 8.10446199524925 31.1178472343974 split increased to 2 itime 497107 itsplit 1 acceleration/energy drift too large 0.267636046674551 26.2013300295420 split increased to 2 itime 497108 itsplit 1 acceleration/energy drift too large 6.80240558278473 19.5634041066986 split increased to 2 itime 497769 itsplit 1 acceleration/energy drift too large 11.0623185988515 45.3833127988240 split increased to 2 itime 499422 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= 165.031250000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.00000 5 ACC 2 260.00000 0.40000 5 ACC 3 270.00000 0.20000 5 ACC 4 280.00000 0.20000 5 ACC 5 290.00000 0.40000 5 ACC 6 300.00000 0.60000 5 ACC 7 310.00000 0.80000 5 ACC 8 320.00000 0.40000 5 ACC 9 330.00000 0.40000 5 ACC 10 340.00000 0.40000 5 ACC 11 350.00000 0.80000 5 ACC 12 360.00000 1.00000 5 ACC 13 370.00000 0.80000 5 ACC 14 380.00000 0.60000 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 3.77566641447683 10.7238075148474 split increased to 2 itime 500091 itsplit 1 acceleration/energy drift too large 1.81605423239288 12.0670870128893 split increased to 2 itime 502176 itsplit 1 acceleration/energy drift too large 6.25484500145608 12.8422748295443 split increased to 2 itime 504594 itsplit 1 acceleration/energy drift too large 9.66695152602009 32.7243279335402 split increased to 2 itime 505585 itsplit 1 acceleration/energy drift too large 2.73240742849934 15.0084886123738 split increased to 2 itime 505955 itsplit 1 acceleration/energy drift too large 7.67899725889505 15.5361523432190 split increased to 2 itime 506874 itsplit 1 acceleration/energy drift too large 9.18387690566259 38.2347719377930 split increased to 2 itime 507634 itsplit 1 Velocities reset to random values, time 101999.80 acceleration/energy drift too large 6.48238352576090 11.8491601723731 split increased to 2 itime 510396 itsplit 1 acceleration/energy drift too large 7.71170690764651 25.5151817583333 split increased to 2 itime 511147 itsplit 1 acceleration/energy drift too large 2.85291054789190 10.9258433276666 split increased to 2 itime 511476 itsplit 1 acceleration/energy drift too large 2.50824810910345 10.8047902925353 split increased to 2 itime 511512 itsplit 1 acceleration/energy drift too large 1.73245132085787 12.4227506203437 split increased to 2 itime 511517 itsplit 1 acceleration/energy drift too large 4.32423962453880 12.9962603609304 split increased to 2 itime 511521 itsplit 1 acceleration/energy drift too large 5.86745866602790 12.9483551982089 split increased to 2 itime 512500 itsplit 1 acceleration/energy drift too large 3.55908775959214 17.7860397930287 split increased to 2 itime 512580 itsplit 1 acceleration/energy drift too large 3.84386224883543 12.2154681814165 split increased to 2 itime 513588 itsplit 1 acceleration/energy drift too large 4.74674639151494 15.1042521044617 split increased to 2 itime 516325 itsplit 1 acceleration/energy drift too large 9.29483728837896 36.4169691840827 split increased to 2 itime 519509 itsplit 1 Velocities reset to random values, time 103999.80 acceleration/energy drift too large 1.94614021952267 12.9233332492159 split increased to 2 itime 522358 itsplit 1 acceleration/energy drift too large 4.05742519130383 10.5663702048734 split increased to 2 itime 523656 itsplit 1 acceleration/energy drift too large 7.05909853984071 21.2796849384083 split increased to 2 itime 523712 itsplit 1 acceleration/energy drift too large 7.49638285606095 12.2699024435589 split increased to 2 itime 527691 itsplit 1 acceleration/energy drift too large 13.3057779154270 99.8031404983743 split increased to 2 itime 528923 itsplit 1 Velocities reset to random values, time 105999.80 acceleration/energy drift too large 7.12573580680934 16.4668084821503 split increased to 2 itime 533280 itsplit 1 acceleration/energy drift too large 2.97459302962058 19.0973797061808 split increased to 2 itime 533323 itsplit 1 acceleration/energy drift too large 8.93166103554391 35.5212562729418 split increased to 2 itime 535919 itsplit 1 acceleration/energy drift too large 6.07686697738167 20.1696957626017 split increased to 2 itime 536503 itsplit 1 acceleration/energy drift too large 4.71818885273344 13.1572235188515 split increased to 2 itime 538149 itsplit 1 Velocities reset to random values, time 107999.80 acceleration/energy drift too large 3.75630996287576 10.1256079986975 split increased to 2 itime 541791 itsplit 1 acceleration/energy drift too large 4.16168183887330 10.4379141782681 split increased to 2 itime 541967 itsplit 1 acceleration/energy drift too large 8.36424392096603 25.5264395697965 split increased to 2 itime 544481 itsplit 1 acceleration/energy drift too large 2.18214795867128 12.3423977686499 split increased to 2 itime 544606 itsplit 1 acceleration/energy drift too large 6.11230313252370 10.2980171113942 split increased to 2 itime 545485 itsplit 1 acceleration/energy drift too large 6.09639594585531 13.9433008601488 split increased to 2 itime 548873 itsplit 1 Velocities reset to random values, time 109999.80 acceleration/energy drift too large 3.14951643347623 25.6276292725509 split increased to 2 itime 550695 itsplit 1 acceleration/energy drift too large 7.02960419714377 18.8561400520681 split increased to 2 itime 551301 itsplit 1 acceleration/energy drift too large 7.14228773201681 23.5476630665799 split increased to 2 itime 554665 itsplit 1 acceleration/energy drift too large 4.12087956553715 11.9930039024221 split increased to 2 itime 554885 itsplit 1 acceleration/energy drift too large 2.88602896099044 16.7821448174739 split increased to 2 itime 555076 itsplit 1 acceleration/energy drift too large 7.72305722694089 30.2566704130269 split increased to 2 itime 557319 itsplit 1 acceleration/energy drift too large 2.75770327891020 20.5465634536640 split increased to 2 itime 558087 itsplit 1 acceleration/energy drift too large 5.81487900439299 34.4371923880224 split increased to 2 itime 559463 itsplit 1 Velocities reset to random values, time 111999.80 acceleration/energy drift too large 5.51873690448537 14.1345255831394 split increased to 2 itime 561097 itsplit 1 acceleration/energy drift too large 5.93704580702400 15.3490474761184 split increased to 2 itime 561499 itsplit 1 acceleration/energy drift too large 4.33718543330957 11.8173651085518 split increased to 2 itime 562819 itsplit 1 acceleration/energy drift too large 6.70822833933985 28.6972700964068 split increased to 2 itime 567371 itsplit 1 acceleration/energy drift too large 4.10636763316790 11.4374656605769 split increased to 2 itime 567611 itsplit 1 acceleration/energy drift too large 6.52020518311591 28.5230633630081 split increased to 2 itime 569038 itsplit 1 acceleration/energy drift too large 6.60596293696611 13.4729101347778 split increased to 2 itime 569986 itsplit 1 Velocities reset to random values, time 113999.80 acceleration/energy drift too large 6.16650742687397 17.1187976768187 split increased to 2 itime 570791 itsplit 1 acceleration/energy drift too large 5.81595819375719 33.6876249207585 split increased to 2 itime 571049 itsplit 1 acceleration/energy drift too large 4.92754648839650 10.4009251083591 split increased to 2 itime 572758 itsplit 1 acceleration/energy drift too large 5.43010498115899 15.6895950483786 split increased to 2 itime 572943 itsplit 1 acceleration/energy drift too large 11.5811899291733 57.6197376622282 split increased to 2 itime 574287 itsplit 1 acceleration/energy drift too large 5.01418524016022 30.1414484501716 split increased to 2 itime 574624 itsplit 1 acceleration/energy drift too large 7.28341247310506 22.5838890142601 split increased to 2 itime 578373 itsplit 1 Velocities reset to random values, time 115999.80 acceleration/energy drift too large 7.63567231135485 23.6315850161817 split increased to 2 itime 581731 itsplit 1 acceleration/energy drift too large 7.18450983709880 12.5686844287206 split increased to 2 itime 582504 itsplit 1 acceleration/energy drift too large 4.12549209203829 13.4887945902087 split increased to 2 itime 582505 itsplit 1 acceleration/energy drift too large 4.04250130132424 18.5450614825182 split increased to 2 itime 582688 itsplit 1 acceleration/energy drift too large 4.62052879128259 14.2350229853183 split increased to 2 itime 582931 itsplit 1 acceleration/energy drift too large 3.77335811095739 25.1209557916056 split increased to 2 itime 584497 itsplit 1 acceleration/energy drift too large 11.0394355863216 50.5091819611701 split increased to 2 itime 585171 itsplit 1 acceleration/energy drift too large 4.60178044298010 26.8631717669138 split increased to 2 itime 585322 itsplit 1 acceleration/energy drift too large 7.49146255758274 15.4641363122809 split increased to 2 itime 585325 itsplit 1 acceleration/energy drift too large 7.79025317004341 11.6300333990511 split increased to 2 itime 585434 itsplit 1 acceleration/energy drift too large 6.86559977736178 19.5698570587612 split increased to 2 itime 585629 itsplit 1 acceleration/energy drift too large 6.36550204305350 16.2700352761409 split increased to 2 itime 587690 itsplit 1 Velocities reset to random values, time 117999.80 acceleration/energy drift too large 8.89135460908539 36.2561371385500 split increased to 2 itime 590720 itsplit 1 acceleration/energy drift too large 5.25091769158385 16.2387946362681 split increased to 2 itime 591002 itsplit 1 acceleration/energy drift too large 5.88105405491799 11.6996835445240 split increased to 2 itime 593177 itsplit 1 acceleration/energy drift too large 4.73574424823329 15.3735837402518 split increased to 2 itime 593252 itsplit 1 acceleration/energy drift too large 4.21880362217025 12.5255294845599 split increased to 2 itime 594388 itsplit 1 acceleration/energy drift too large 5.56002113442552 16.7093882841972 split increased to 2 itime 597556 itsplit 1 acceleration/energy drift too large 10.2462413108095 47.9274431681622 split increased to 2 itime 599675 itsplit 1 acceleration/energy drift too large 1.38654148498814 10.6980090434780 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= 198.054687500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.00000 6 ACC 2 260.00000 0.33333 6 ACC 3 270.00000 0.16667 6 ACC 4 280.00000 0.33333 6 ACC 5 290.00000 0.33333 6 ACC 6 300.00000 0.66667 6 ACC 7 310.00000 0.83333 6 ACC 8 320.00000 0.50000 6 ACC 9 330.00000 0.33333 6 ACC 10 340.00000 0.50000 6 ACC 11 350.00000 0.83333 6 ACC 12 360.00000 0.83333 6 ACC 13 370.00000 0.83333 6 ACC 14 380.00000 0.66667 6 ACC 15 390.00000 1.00000 6 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 3.96322220162837 10.2323964618884 split increased to 2 itime 600714 itsplit 1 acceleration/energy drift too large 4.41859043403412 15.1524076438958 split increased to 2 itime 601087 itsplit 1 acceleration/energy drift too large 2.89806266280132 10.7781697349246 split increased to 2 itime 601108 itsplit 1 acceleration/energy drift too large 6.56921209787100 13.7628889654595 split increased to 2 itime 602138 itsplit 1 acceleration/energy drift too large 5.49701274414760 10.4468185257906 split increased to 2 itime 602914 itsplit 1 acceleration/energy drift too large 3.39184834133846 26.4045482290246 split increased to 2 itime 603939 itsplit 1 acceleration/energy drift too large 2.42760197305469 11.4142674444805 split increased to 2 itime 606060 itsplit 1 acceleration/energy drift too large 5.93869135982654 18.5011608665208 split increased to 2 itime 606419 itsplit 1 acceleration/energy drift too large 5.53132423663828 11.7435856725889 split increased to 2 itime 606511 itsplit 1 acceleration/energy drift too large 4.95396979584485 13.9327819072926 split increased to 2 itime 607289 itsplit 1 acceleration/energy drift too large 12.5428176657499 72.8672961153249 split increased to 2 itime 607592 itsplit 1 acceleration/energy drift too large 3.35200624752281 14.8478224861671 split increased to 2 itime 608162 itsplit 1 Velocities reset to random values, time 121999.80 acceleration/energy drift too large 7.48986769838658 16.4551025514807 split increased to 2 itime 610874 itsplit 1 acceleration/energy drift too large 6.88461640991794 23.6585285081094 split increased to 2 itime 611199 itsplit 1 acceleration/energy drift too large 5.27073601075471 12.2999483175582 split increased to 2 itime 611634 itsplit 1 acceleration/energy drift too large 2.58201837525089 12.0606766656704 split increased to 2 itime 613253 itsplit 1 acceleration/energy drift too large 6.16435660892859 22.9479568507728 split increased to 2 itime 615402 itsplit 1 acceleration/energy drift too large 5.12452693717014 10.9198568084051 split increased to 2 itime 619830 itsplit 1 Velocities reset to random values, time 123999.80 acceleration/energy drift too large 4.17701526070117 14.2011009034526 split increased to 2 itime 621416 itsplit 1 acceleration/energy drift too large 4.10705327937447 11.6784185605288 split increased to 2 itime 624317 itsplit 1 acceleration/energy drift too large 5.53915592533735 10.2229035809854 split increased to 2 itime 627998 itsplit 1 acceleration/energy drift too large 5.27841308413134 15.3648190246371 split increased to 2 itime 628351 itsplit 1 Velocities reset to random values, time 125999.80 acceleration/energy drift too large 7.04387057075298 31.4935616822220 split increased to 2 itime 630885 itsplit 1 acceleration/energy drift too large 6.68363755885274 21.5108832759806 split increased to 2 itime 632247 itsplit 1 acceleration/energy drift too large 3.05910585791017 19.6885630324212 split increased to 2 itime 632986 itsplit 1 acceleration/energy drift too large 5.12769352143174 14.6704192601212 split increased to 2 itime 633355 itsplit 1 acceleration/energy drift too large 6.38559801659031 18.4447165032649 split increased to 2 itime 634783 itsplit 1 acceleration/energy drift too large 4.37574351736098 12.0104674398144 split increased to 2 itime 635396 itsplit 1 acceleration/energy drift too large 2.11617752438243 17.3910185332113 split increased to 2 itime 637640 itsplit 1 acceleration/energy drift too large 5.40983127492560 15.6746853752284 split increased to 2 itime 638949 itsplit 1 Velocities reset to random values, time 127999.80 acceleration/energy drift too large 5.49396245340874 14.3063641242528 split increased to 2 itime 640367 itsplit 1 acceleration/energy drift too large 5.66411582175966 14.6031377507839 split increased to 2 itime 640450 itsplit 1 acceleration/energy drift too large 5.08536826004552 17.2452475813872 split increased to 2 itime 641566 itsplit 1 acceleration/energy drift too large 7.20031333576747 34.1117511703152 split increased to 2 itime 641653 itsplit 1 acceleration/energy drift too large 5.74880549150841 13.0217279265530 split increased to 2 itime 643114 itsplit 1 acceleration/energy drift too large 3.91400544841935 11.3259441101517 split increased to 2 itime 643266 itsplit 1 acceleration/energy drift too large 3.81420734202607 12.3486147360315 split increased to 2 itime 644221 itsplit 1 acceleration/energy drift too large 2.40597025155458 11.5286680770710 split increased to 2 itime 644266 itsplit 1 acceleration/energy drift too large 2.07915660806829 10.3964138092613 split increased to 2 itime 644299 itsplit 1 acceleration/energy drift too large 8.07545626877385 23.3261073414046 split increased to 2 itime 644549 itsplit 1 acceleration/energy drift too large 3.96951190069606 11.1721589662295 split increased to 2 itime 644876 itsplit 1 acceleration/energy drift too large 2.27618065306530 13.5277417394543 split increased to 2 itime 647557 itsplit 1 acceleration/energy drift too large 2.03108006115075 11.0270520598066 split increased to 2 itime 648245 itsplit 1 acceleration/energy drift too large 2.51970474898790 11.3698345019869 split increased to 2 itime 648870 itsplit 1 Velocities reset to random values, time 129999.80 acceleration/energy drift too large 7.93224033008258 17.7422576063067 split increased to 2 itime 650749 itsplit 1 acceleration/energy drift too large 12.6073309438544 69.1533553109166 split increased to 2 itime 653042 itsplit 1 acceleration/energy drift too large 4.82346225964454 14.4247637772301 split increased to 2 itime 653871 itsplit 1 acceleration/energy drift too large 1.79591733472523 12.3630274211351 split increased to 2 itime 655548 itsplit 1 acceleration/energy drift too large 7.27276382658144 12.2079923687059 split increased to 2 itime 656249 itsplit 1 acceleration/energy drift too large 5.08715213587214 10.1959923107608 split increased to 2 itime 657469 itsplit 1 acceleration/energy drift too large 6.48878716548795 27.1862431371945 split increased to 2 itime 658486 itsplit 1 Velocities reset to random values, time 131999.80 acceleration/energy drift too large 4.15031137518696 13.0864969275069 split increased to 2 itime 661108 itsplit 1 acceleration/energy drift too large 5.16148166833159 29.5406575564247 split increased to 2 itime 664018 itsplit 1 acceleration/energy drift too large 5.44028123271007 24.7765700588194 split increased to 2 itime 664077 itsplit 1 acceleration/energy drift too large 5.57629614651598 30.1697881101307 split increased to 2 itime 664082 itsplit 1 acceleration/energy drift too large 4.93049471074031 11.0178070375240 split increased to 2 itime 666076 itsplit 1 acceleration/energy drift too large 4.17827038239580 21.9175403211334 split increased to 2 itime 668336 itsplit 1 acceleration/energy drift too large 5.24749251383454 23.0621876676699 split increased to 2 itime 668706 itsplit 1 Velocities reset to random values, time 133999.80 acceleration/energy drift too large 1.99633844199228 11.7731203328951 split increased to 2 itime 673267 itsplit 1 acceleration/energy drift too large 6.47386027223006 29.5228951267211 split increased to 2 itime 674876 itsplit 1 acceleration/energy drift too large 5.02680929056851 19.6097944057903 split increased to 2 itime 675558 itsplit 1 acceleration/energy drift too large 2.71127779134750 19.5890821969147 split increased to 2 itime 675666 itsplit 1 acceleration/energy drift too large 5.18759708744289 29.7754032102188 split increased to 2 itime 679740 itsplit 1 Velocities reset to random values, time 135999.80 acceleration/energy drift too large 7.18085605914221 24.0140549147132 split increased to 2 itime 685673 itsplit 1 acceleration/energy drift too large 4.48165228069812 13.2253146062332 split increased to 2 itime 685905 itsplit 1 acceleration/energy drift too large 4.26565775153321 11.6153940139052 split increased to 2 itime 686911 itsplit 1 acceleration/energy drift too large 4.16527148984205 14.4860480753405 split increased to 2 itime 688384 itsplit 1 acceleration/energy drift too large 1.86737594447589 12.1998275331344 split increased to 2 itime 689491 itsplit 1 Velocities reset to random values, time 137999.80 acceleration/energy drift too large 2.31972435113388 11.3807543132671 split increased to 2 itime 690128 itsplit 1 acceleration/energy drift too large 4.33963678375370 12.5388320508221 split increased to 2 itime 690224 itsplit 1 acceleration/energy drift too large 3.29283370213296 10.5796872561529 split increased to 2 itime 690310 itsplit 1 acceleration/energy drift too large 1.83517226577567 12.9851417079435 split increased to 2 itime 692569 itsplit 1 acceleration/energy drift too large 7.76957335767838 18.3605994109289 split increased to 2 itime 693160 itsplit 1 acceleration/energy drift too large 10.9508002335935 54.9375894516725 split increased to 2 itime 695166 itsplit 1 acceleration/energy drift too large 5.06162243853592 13.8367969455546 split increased to 2 itime 695297 itsplit 1 acceleration/energy drift too large 7.52528335025527 31.5418160787363 split increased to 2 itime 697020 itsplit 1 acceleration/energy drift too large 6.58954812649605 21.7087305554357 split increased to 2 itime 697346 itsplit 1 acceleration/energy drift too large 6.78330687522669 17.6893757554306 split increased to 2 itime 697834 itsplit 1 acceleration/energy drift too large 2.20584170919939 12.1313297525475 split increased to 2 itime 698905 itsplit 1 acceleration/energy drift too large 7.19232714365963 17.7837094401803 split increased to 2 itime 699766 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= 231.023437500000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.14286 7 ACC 2 260.00000 0.28571 7 ACC 3 270.00000 0.28571 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 0.85714 7 ACC 8 320.00000 0.57143 7 ACC 9 330.00000 0.28571 7 ACC 10 340.00000 0.57143 7 ACC 11 350.00000 0.85714 7 ACC 12 360.00000 0.85714 7 ACC 13 370.00000 0.85714 7 ACC 14 380.00000 0.57143 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 5.47448786399594 16.0814321263626 split increased to 2 itime 700099 itsplit 1 acceleration/energy drift too large 5.65506469320138 22.6457247798797 split increased to 2 itime 700670 itsplit 1 acceleration/energy drift too large 5.67727396548983 26.6945267723305 split increased to 2 itime 701310 itsplit 1 acceleration/energy drift too large 6.39425924843960 17.0048855494824 split increased to 2 itime 701494 itsplit 1 acceleration/energy drift too large 2.00170443599690 10.2940992813783 split increased to 2 itime 701833 itsplit 1 acceleration/energy drift too large 4.48538821204426 15.6564039237042 split increased to 2 itime 701874 itsplit 1 acceleration/energy drift too large 5.71976367706072 11.5217064248616 split increased to 2 itime 701891 itsplit 1 acceleration/energy drift too large 2.78598654757093 11.2649120260678 split increased to 2 itime 701903 itsplit 1 acceleration/energy drift too large 3.59140017063497 12.3901273992049 split increased to 2 itime 701907 itsplit 1 acceleration/energy drift too large 4.95323439029755 15.1430577203668 split increased to 2 itime 701908 itsplit 1 acceleration/energy drift too large 3.58515665153786 10.1888040988160 split increased to 2 itime 701912 itsplit 1 acceleration/energy drift too large 2.84281113928769 11.2634365372436 split increased to 2 itime 701953 itsplit 1 acceleration/energy drift too large 2.31171531562627 12.5837494980493 split increased to 2 itime 702204 itsplit 1 acceleration/energy drift too large 8.74589727583190 35.0281681555361 split increased to 2 itime 702515 itsplit 1 acceleration/energy drift too large 7.74613030482960 34.9937258242727 split increased to 2 itime 703153 itsplit 1 acceleration/energy drift too large 11.7485399711371 60.5307941687862 split increased to 2 itime 703940 itsplit 1 acceleration/energy drift too large 3.98464751525648 28.5361772254945 split increased to 2 itime 705097 itsplit 1 acceleration/energy drift too large 4.48467844593258 16.8692014580580 split increased to 2 itime 705263 itsplit 1 Velocities reset to random values, time 141999.80 acceleration/energy drift too large 7.92213705851886 15.9412966769959 split increased to 2 itime 711397 itsplit 1 acceleration/energy drift too large 5.79376934349663 15.1847191480141 split increased to 2 itime 712445 itsplit 1 acceleration/energy drift too large 4.66473280099138 27.6294525234945 split increased to 2 itime 713126 itsplit 1 acceleration/energy drift too large 6.57007773765539 21.0901029738126 split increased to 2 itime 716043 itsplit 1 acceleration/energy drift too large 5.66210950052828 12.0089922988501 split increased to 2 itime 717938 itsplit 1 Velocities reset to random values, time 143999.80 acceleration/energy drift too large 5.25067115972399 18.6527778223385 split increased to 2 itime 721848 itsplit 1 acceleration/energy drift too large 4.41990956217366 16.7297609500654 split increased to 2 itime 722427 itsplit 1 acceleration/energy drift too large 5.33583589091001 19.1431228945107 split increased to 2 itime 723321 itsplit 1 acceleration/energy drift too large 5.74695405187337 12.3388322551327 split increased to 2 itime 724051 itsplit 1 acceleration/energy drift too large 5.83173756549574 19.4848795469663 split increased to 2 itime 724373 itsplit 1 acceleration/energy drift too large 5.91968311084838 11.0704786580737 split increased to 2 itime 724376 itsplit 1 acceleration/energy drift too large 1.48449627747492 16.9368651728721 split increased to 2 itime 724377 itsplit 1 acceleration/energy drift too large 4.79249016755956 16.2095868839404 split increased to 2 itime 725672 itsplit 1 acceleration/energy drift too large 4.35679320953408 10.3216027027103 split increased to 2 itime 725831 itsplit 1 acceleration/energy drift too large 2.98969126555545 21.4560765338258 split increased to 2 itime 727866 itsplit 1 acceleration/energy drift too large 4.55490198716749 13.7727785544750 split increased to 2 itime 728488 itsplit 1 acceleration/energy drift too large 2.07964060785296 11.6563807461553 split increased to 2 itime 728641 itsplit 1 acceleration/energy drift too large 2.68861977000979 19.7001706882952 split increased to 2 itime 728758 itsplit 1 acceleration/energy drift too large 3.92465638370386 18.0298006180256 split increased to 2 itime 729671 itsplit 1 Velocities reset to random values, time 145999.80 acceleration/energy drift too large 4.44089774845805 11.8617062557767 split increased to 2 itime 730968 itsplit 1 acceleration/energy drift too large 8.66557607782664 37.0646597396451 split increased to 2 itime 733370 itsplit 1 acceleration/energy drift too large 5.28545249639639 11.5306628560378 split increased to 2 itime 734034 itsplit 1 acceleration/energy drift too large 7.26769317960345 21.0562839731303 split increased to 2 itime 735911 itsplit 1 acceleration/energy drift too large 6.14055426519057 12.9359189894445 split increased to 2 itime 736869 itsplit 1 acceleration/energy drift too large 4.94347675791034 15.3914904179479 split increased to 2 itime 738618 itsplit 1 acceleration/energy drift too large 6.23916405173494 22.1342854402178 split increased to 2 itime 739573 itsplit 1 Velocities reset to random values, time 147999.80 acceleration/energy drift too large 9.81124800674843 41.7171228614187 split increased to 2 itime 743123 itsplit 1 acceleration/energy drift too large 3.90965427933629 11.5852452261806 split increased to 2 itime 744046 itsplit 1 acceleration/energy drift too large 2.15287481031975 11.0455437361992 split increased to 2 itime 744502 itsplit 1 acceleration/energy drift too large 11.7198538232527 62.3005470307827 split increased to 2 itime 745076 itsplit 1 acceleration/energy drift too large 4.04451893721570 14.8840790838459 split increased to 2 itime 747223 itsplit 1 acceleration/energy drift too large 6.69328934748948 18.0681338052005 split increased to 2 itime 748936 itsplit 1 Velocities reset to random values, time 149999.80 acceleration/energy drift too large 5.72665226388256 23.0820391760559 split increased to 2 itime 750093 itsplit 1 acceleration/energy drift too large 8.66294714065578 34.0576880632827 split increased to 2 itime 750358 itsplit 1 acceleration/energy drift too large 1.98259072980531 10.1419936294685 split increased to 2 itime 752483 itsplit 1 acceleration/energy drift too large 5.46308357335595 13.7019720709387 split increased to 2 itime 752960 itsplit 1 acceleration/energy drift too large 6.41320481010107 25.2534833150609 split increased to 2 itime 758823 itsplit 1 acceleration/energy drift too large 7.79557515238690 17.5904411315425 split increased to 2 itime 758863 itsplit 1 acceleration/energy drift too large 5.84769131371794 10.8634552419694 split increased to 2 itime 758952 itsplit 1 acceleration/energy drift too large 3.94472425635920 10.4011755976626 split increased to 2 itime 759251 itsplit 1 Velocities reset to random values, time 151999.80 acceleration/energy drift too large 4.26161543296282 10.3240775023182 split increased to 2 itime 764223 itsplit 1 acceleration/energy drift too large 5.42060149807675 30.3274473655174 split increased to 2 itime 764862 itsplit 1 acceleration/energy drift too large 3.90666790878864 10.6838065309903 split increased to 2 itime 764910 itsplit 1 acceleration/energy drift too large 5.72714213429064 26.7704383914941 split increased to 2 itime 765419 itsplit 1 acceleration/energy drift too large 4.26545540107464 13.2486676087628 split increased to 2 itime 768439 itsplit 1 acceleration/energy drift too large 5.36282557354466 15.5673086771597 split increased to 2 itime 768964 itsplit 1 acceleration/energy drift too large 6.17663238723834 30.6427002908346 split increased to 2 itime 769271 itsplit 1 acceleration/energy drift too large 9.71230506903307 41.4505087031495 split increased to 2 itime 769398 itsplit 1 acceleration/energy drift too large 8.83971871468189 25.9729073655119 split increased to 2 itime 769416 itsplit 1 acceleration/energy drift too large 4.67587027693984 13.1815496581720 split increased to 2 itime 769804 itsplit 1 Velocities reset to random values, time 153999.80 acceleration/energy drift too large 2.93869723237927 20.3869529098574 split increased to 2 itime 770649 itsplit 1 acceleration/energy drift too large 3.45100585290910 14.6994978178362 split increased to 2 itime 771159 itsplit 1 acceleration/energy drift too large 5.41305444534499 11.9463377590223 split increased to 2 itime 773194 itsplit 1 acceleration/energy drift too large 2.21566093752249 10.3322205482370 split increased to 2 itime 773337 itsplit 1 acceleration/energy drift too large 8.44252853303192 21.7141046765125 split increased to 2 itime 773991 itsplit 1 acceleration/energy drift too large 4.71336369540746 12.4341213248099 split increased to 2 itime 774637 itsplit 1 acceleration/energy drift too large 6.18727814603421 16.7645617593299 split increased to 2 itime 776330 itsplit 1 acceleration/energy drift too large 2.27904636501192 10.6961990358938 split increased to 4 itime 776330 itsplit 1 acceleration/energy drift too large 2.50456007561099 11.1806767994931 split increased to 2 itime 777553 itsplit 1 acceleration/energy drift too large 4.70360253245457 14.2608028773883 split increased to 2 itime 777986 itsplit 1 acceleration/energy drift too large 6.01283452132286 14.9454379960258 split increased to 2 itime 779791 itsplit 1 Velocities reset to random values, time 155999.80 acceleration/energy drift too large 2.10273356257461 10.2081232355262 split increased to 2 itime 780287 itsplit 1 acceleration/energy drift too large 2.56658434251135 17.0189388217763 split increased to 2 itime 780460 itsplit 1 acceleration/energy drift too large 2.98878201285777 18.2246038541938 split increased to 2 itime 782272 itsplit 1 acceleration/energy drift too large 7.58951264571760 11.2409749120134 split increased to 2 itime 784213 itsplit 1 acceleration/energy drift too large 9.14640845397853 37.7725798472462 split increased to 2 itime 786039 itsplit 1 Velocities reset to random values, time 157999.80 acceleration/energy drift too large 5.39539268687014 10.2989045686283 split increased to 2 itime 791426 itsplit 1 acceleration/energy drift too large 4.49565803929829 10.5511352643648 split increased to 2 itime 792506 itsplit 1 acceleration/energy drift too large 2.81434272847603 15.3854891989203 split increased to 2 itime 792604 itsplit 1 acceleration/energy drift too large 2.94216014277568 18.3404320468981 split increased to 2 itime 798412 itsplit 1 acceleration/energy drift too large 5.64795855293663 25.1962527061295 split increased to 2 itime 799527 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= 265.816406250000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.25000 8 ACC 2 260.00000 0.25000 8 ACC 3 270.00000 0.25000 8 ACC 4 280.00000 0.37500 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 0.50000 8 ACC 9 330.00000 0.37500 8 ACC 10 340.00000 0.62500 8 ACC 11 350.00000 0.75000 8 ACC 12 360.00000 0.75000 8 ACC 13 370.00000 0.87500 8 ACC 14 380.00000 0.62500 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 5.69184022659095 18.1280788398406 split increased to 2 itime 801759 itsplit 1 acceleration/energy drift too large 2.47663437551951 15.9730202066525 split increased to 2 itime 802462 itsplit 1 acceleration/energy drift too large 4.64495268520800 17.4308872191671 split increased to 2 itime 803735 itsplit 1 acceleration/energy drift too large 3.31684780375985 18.6879210932804 split increased to 2 itime 804402 itsplit 1 acceleration/energy drift too large 5.36922286923187 21.9532937348521 split increased to 2 itime 804660 itsplit 1 acceleration/energy drift too large 6.37825114896446 14.4491818413710 split increased to 2 itime 806590 itsplit 1 acceleration/energy drift too large 4.98119093288604 11.4007966765606 split increased to 2 itime 808191 itsplit 1 acceleration/energy drift too large 9.18021482829698 42.0871825364108 split increased to 2 itime 808829 itsplit 1 acceleration/energy drift too large 5.74378967193748 11.8684945271402 split increased to 2 itime 809174 itsplit 1 acceleration/energy drift too large 7.00466679942705 19.5318128570421 split increased to 2 itime 809470 itsplit 1 Velocities reset to random values, time 161999.80 acceleration/energy drift too large 2.77593587926664 13.3494036855375 split increased to 2 itime 813319 itsplit 1 acceleration/energy drift too large 3.11328474800247 21.7262258784563 split increased to 2 itime 813356 itsplit 1 acceleration/energy drift too large 2.57694577633394 11.4204989083551 split increased to 2 itime 813360 itsplit 1 acceleration/energy drift too large 12.1364311482590 51.2784880555406 split increased to 2 itime 813605 itsplit 1 acceleration/energy drift too large 7.12272239687025 12.9161851105933 split increased to 2 itime 814118 itsplit 1 acceleration/energy drift too large 3.60834820891743 10.7802410161634 split increased to 2 itime 815123 itsplit 1 acceleration/energy drift too large 7.02335379907620 17.4651182685528 split increased to 2 itime 816286 itsplit 1 acceleration/energy drift too large 6.12054129750139 16.0343062222713 split increased to 2 itime 817933 itsplit 1 acceleration/energy drift too large 7.17836800952848 19.1722670107335 split increased to 2 itime 818820 itsplit 1 acceleration/energy drift too large 3.14246641736954 21.8242019947103 split increased to 2 itime 819874 itsplit 1 Velocities reset to random values, time 163999.80 acceleration/energy drift too large 2.16346670520375 11.8892441673650 split increased to 2 itime 820585 itsplit 1 acceleration/energy drift too large 3.73661148415550 12.1494505880900 split increased to 2 itime 822409 itsplit 1 acceleration/energy drift too large 5.44775386212662 12.2232342894893 split increased to 2 itime 829578 itsplit 1 Velocities reset to random values, time 165999.80 acceleration/energy drift too large 5.67367285137345 20.5568770474535 split increased to 2 itime 830374 itsplit 1 acceleration/energy drift too large 4.51949677762530 21.1283251782690 split increased to 2 itime 831529 itsplit 1 acceleration/energy drift too large 11.1377430754238 56.6130897268729 split increased to 2 itime 832140 itsplit 1 acceleration/energy drift too large 6.13628494692663 19.8917363160433 split increased to 2 itime 833270 itsplit 1 acceleration/energy drift too large 2.70129240808395 18.1934208995214 split increased to 2 itime 834029 itsplit 1 acceleration/energy drift too large 20.4983321101833 141.933726209782 split increased to 2 itime 834354 itsplit 1 acceleration/energy drift too large 2.92534341216855 12.4061421769750 split increased to 4 itime 834354 itsplit 2 acceleration/energy drift too large 3.42933184399123 10.5778107537472 split increased to 2 itime 834676 itsplit 1 acceleration/energy drift too large 11.5382490567512 67.2381839984131 split increased to 2 itime 834867 itsplit 1 acceleration/energy drift too large 2.13017916159000 10.0590881328853 split increased to 4 itime 834867 itsplit 1 acceleration/energy drift too large 6.77442035953581 22.2520985807958 split increased to 2 itime 835023 itsplit 1 acceleration/energy drift too large 6.10472729129359 18.9579373048869 split increased to 2 itime 835304 itsplit 1 acceleration/energy drift too large 3.59944010611146 12.5511990191480 split increased to 2 itime 835535 itsplit 1 acceleration/energy drift too large 3.71671638087789 15.1193490932687 split increased to 2 itime 836190 itsplit 1 acceleration/energy drift too large 6.55799735346748 14.4341344240815 split increased to 2 itime 836703 itsplit 1 acceleration/energy drift too large 7.37759763767898 15.1466310800042 split increased to 2 itime 836955 itsplit 1 acceleration/energy drift too large 10.2845652929581 59.7222684264935 split increased to 2 itime 838442 itsplit 1 acceleration/energy drift too large 7.62617652490755 21.2560683382069 split increased to 2 itime 838574 itsplit 1 acceleration/energy drift too large 4.10001251782929 12.8615377889816 split increased to 2 itime 839088 itsplit 1 Velocities reset to random values, time 167999.80 acceleration/energy drift too large 4.24112442100231 12.6374553292456 split increased to 2 itime 844561 itsplit 1 acceleration/energy drift too large 3.93799286257976 19.8886721813916 split increased to 2 itime 845685 itsplit 1 acceleration/energy drift too large 2.31945667505882 15.5587000295129 split increased to 2 itime 847050 itsplit 1 acceleration/energy drift too large 4.88169163942168 11.5358880255945 split increased to 2 itime 847216 itsplit 1 acceleration/energy drift too large 3.52358276704927 16.9686750137679 split increased to 2 itime 847217 itsplit 1 acceleration/energy drift too large 1.42764555010007 10.9926494209312 split increased to 2 itime 847223 itsplit 1 acceleration/energy drift too large 3.51109305242172 11.8099663899081 split increased to 2 itime 847461 itsplit 1 acceleration/energy drift too large 5.77892541914608 12.7975231500319 split increased to 2 itime 848154 itsplit 1 acceleration/energy drift too large 3.09843795429636 13.7478467475547 split increased to 2 itime 848165 itsplit 1 acceleration/energy drift too large 4.43237670476176 19.9750104407127 split increased to 2 itime 848230 itsplit 1 acceleration/energy drift too large 13.7148042146841 70.7941393867578 split increased to 2 itime 848491 itsplit 1 Velocities reset to random values, time 169999.80 acceleration/energy drift too large 7.61676421297572 21.4259325254340 split increased to 2 itime 850260 itsplit 1 acceleration/energy drift too large 1.25346456330917 10.3457858717038 split increased to 2 itime 850261 itsplit 1 acceleration/energy drift too large 1.74665638515017 10.0482023647463 split increased to 2 itime 850470 itsplit 1 acceleration/energy drift too large 1.70728092273426 10.9568563307795 split increased to 2 itime 851185 itsplit 1 acceleration/energy drift too large 23.1852183384183 176.963727538405 split increased to 2 itime 851300 itsplit 1 acceleration/energy drift too large 5.83472572879691 44.9471860778641 split increased to 4 itime 851300 itsplit 2 acceleration/energy drift too large 2.22588804191595 10.0742773097540 split increased to 2 itime 852465 itsplit 1 acceleration/energy drift too large 4.13914778293874 11.3651680708259 split increased to 2 itime 853616 itsplit 1 acceleration/energy drift too large 2.70993643702732 10.0081245656962 split increased to 2 itime 853623 itsplit 1 acceleration/energy drift too large 2.40723452119426 10.7955911606517 split increased to 2 itime 853648 itsplit 1 acceleration/energy drift too large 3.58259873352019 10.2638629899012 split increased to 2 itime 853652 itsplit 1 acceleration/energy drift too large 1.73599459549526 11.0573504480056 split increased to 2 itime 853656 itsplit 1 acceleration/energy drift too large 3.45764380535926 16.8964129071071 split increased to 2 itime 853657 itsplit 1 acceleration/energy drift too large 6.87824727924225 25.8022775788538 split increased to 2 itime 853739 itsplit 1 acceleration/energy drift too large 6.43033353188756 14.5649848290852 split increased to 2 itime 853947 itsplit 1 acceleration/energy drift too large 4.53570505648495 11.3665608311547 split increased to 2 itime 854696 itsplit 1 acceleration/energy drift too large 7.30444034511156 13.4876067717069 split increased to 2 itime 854844 itsplit 1 acceleration/energy drift too large 2.05742891643888 15.3086194851741 split increased to 2 itime 854845 itsplit 1 acceleration/energy drift too large 5.77077988432234 10.8974940192393 split increased to 2 itime 856594 itsplit 1 acceleration/energy drift too large 7.44919000350047 23.7195158818458 split increased to 2 itime 857366 itsplit 1 acceleration/energy drift too large 9.63640978450148 34.5381116486810 split increased to 2 itime 857682 itsplit 1 acceleration/energy drift too large 8.34775496729379 27.6122498528047 split increased to 2 itime 857751 itsplit 1 acceleration/energy drift too large 5.00186915474457 13.0090747190353 split increased to 2 itime 859281 itsplit 1 acceleration/energy drift too large 14.8450733701072 75.6464389573518 split increased to 2 itime 859625 itsplit 1 acceleration/energy drift too large 3.09785458102877 13.0526652410475 split increased to 4 itime 859625 itsplit 2 Velocities reset to random values, time 171999.80 acceleration/energy drift too large 7.41609016096907 16.1050878059863 split increased to 2 itime 860022 itsplit 1 acceleration/energy drift too large 2.07651375960769 10.5726606871485 split increased to 2 itime 860332 itsplit 1 acceleration/energy drift too large 5.66007319700235 10.4105021818082 split increased to 2 itime 860651 itsplit 1 acceleration/energy drift too large 1.46846363652615 10.9867888832103 split increased to 2 itime 863133 itsplit 1 acceleration/energy drift too large 7.76385210438962 14.3630035042602 split increased to 2 itime 863363 itsplit 1 acceleration/energy drift too large 3.39053408494881 14.3143686945423 split increased to 2 itime 863372 itsplit 1 acceleration/energy drift too large 2.17731615305919 10.3774169559808 split increased to 2 itime 864248 itsplit 1 acceleration/energy drift too large 7.25677976608566 13.7519799734021 split increased to 2 itime 865143 itsplit 1 acceleration/energy drift too large 4.24892525517722 10.0950234098636 split increased to 2 itime 865614 itsplit 1 acceleration/energy drift too large 6.97936068887209 16.1383161993253 split increased to 2 itime 866791 itsplit 1 acceleration/energy drift too large 3.41863373899590 19.5395588049961 split increased to 2 itime 867806 itsplit 1 acceleration/energy drift too large 5.23617498550461 15.1326931206492 split increased to 2 itime 869259 itsplit 1 Velocities reset to random values, time 173999.80 acceleration/energy drift too large 1.64817884713869 10.6718762542544 split increased to 2 itime 871728 itsplit 1 acceleration/energy drift too large 2.64991039509377 17.2711364361803 split increased to 2 itime 872793 itsplit 1 acceleration/energy drift too large 1.60885451060608 10.5819203194047 split increased to 2 itime 873183 itsplit 1 acceleration/energy drift too large 7.13786809547889 20.5851851889687 split increased to 2 itime 874636 itsplit 1 acceleration/energy drift too large 8.74590638146913 45.8501577713050 split increased to 2 itime 874890 itsplit 1 acceleration/energy drift too large 5.72391699352570 13.1322679531432 split increased to 2 itime 875229 itsplit 1 acceleration/energy drift too large 5.23245853845938 11.8474157976269 split increased to 2 itime 875550 itsplit 1 acceleration/energy drift too large 3.90872771482160 14.6336002512943 split increased to 2 itime 875955 itsplit 1 acceleration/energy drift too large 10.5948759859610 72.7415040140564 split increased to 2 itime 876367 itsplit 1 acceleration/energy drift too large 2.50743896692760 17.5511352358369 split increased to 4 itime 876367 itsplit 2 acceleration/energy drift too large 5.45310574325695 16.3733096766231 split increased to 2 itime 877410 itsplit 1 acceleration/energy drift too large 4.37473321542774 13.8348820175006 split increased to 2 itime 877651 itsplit 1 acceleration/energy drift too large 10.7244023380286 50.9336788235978 split increased to 2 itime 878249 itsplit 1 acceleration/energy drift too large 5.18028800254101 12.8146896720739 split increased to 2 itime 878316 itsplit 1 acceleration/energy drift too large 7.28666163229163 36.9673364947130 split increased to 2 itime 878936 itsplit 1 acceleration/energy drift too large 7.15155495113731 22.2206746839901 split increased to 2 itime 879719 itsplit 1 Velocities reset to random values, time 175999.80 acceleration/energy drift too large 3.04155929576440 15.4115702151892 split increased to 2 itime 880278 itsplit 1 acceleration/energy drift too large 3.16678999519365 11.5718368283976 split increased to 2 itime 881270 itsplit 1 acceleration/energy drift too large 10.4156698878578 36.7099774172981 split increased to 2 itime 882035 itsplit 1 acceleration/energy drift too large 5.65693232174793 16.0428206416266 split increased to 2 itime 882036 itsplit 1 acceleration/energy drift too large 6.83831314791312 17.8957234064306 split increased to 2 itime 882067 itsplit 1 acceleration/energy drift too large 8.59895810607212 32.0850562122842 split increased to 2 itime 882420 itsplit 1 acceleration/energy drift too large 4.99202882972358 16.0263553552008 split increased to 2 itime 882855 itsplit 1 acceleration/energy drift too large 5.88678025580808 15.3089865371650 split increased to 2 itime 883118 itsplit 1 acceleration/energy drift too large 1.47859703867085 10.0326091492983 split increased to 2 itime 883139 itsplit 1 acceleration/energy drift too large 4.52501924176382 10.7129878632890 split increased to 2 itime 883322 itsplit 1 acceleration/energy drift too large 5.48010430901215 33.6195967244205 split increased to 2 itime 884599 itsplit 1 acceleration/energy drift too large 6.99470321115315 16.6770373791266 split increased to 2 itime 884832 itsplit 1 acceleration/energy drift too large 4.68005540740358 24.8459125306157 split increased to 2 itime 885142 itsplit 1 acceleration/energy drift too large 7.25869158305505 29.0120929239644 split increased to 2 itime 885207 itsplit 1 acceleration/energy drift too large 1.51422973819358 10.2532439784850 split increased to 2 itime 885950 itsplit 1 acceleration/energy drift too large 6.12418522022765 12.9651893813281 split increased to 2 itime 886965 itsplit 1 acceleration/energy drift too large 9.04493472932401 67.2062976139063 split increased to 2 itime 888944 itsplit 1 Velocities reset to random values, time 177999.80 acceleration/energy drift too large 5.44279128763719 16.1977237804722 split increased to 2 itime 890914 itsplit 1 acceleration/energy drift too large 2.98599176791019 11.3821778983402 split increased to 2 itime 891213 itsplit 1 acceleration/energy drift too large 3.81286671581420 11.3874238264290 split increased to 2 itime 891375 itsplit 1 acceleration/energy drift too large 2.28323005572603 10.4329197728991 split increased to 2 itime 891376 itsplit 1 acceleration/energy drift too large 1.46143319934128 10.0810753331585 split increased to 2 itime 891412 itsplit 1 acceleration/energy drift too large 5.90860871096849 10.7028202187818 split increased to 2 itime 892340 itsplit 1 acceleration/energy drift too large 6.23725888954031 10.9737767380300 split increased to 2 itime 892750 itsplit 1 acceleration/energy drift too large 6.04263429752423 11.4192604564588 split increased to 2 itime 893516 itsplit 1 acceleration/energy drift too large 1.36363151639066 14.9549676243359 split increased to 2 itime 893517 itsplit 1 acceleration/energy drift too large 5.80354298981718 23.3144240077405 split increased to 2 itime 893891 itsplit 1 acceleration/energy drift too large 5.53705885327489 13.1404589373159 split increased to 2 itime 894303 itsplit 1 acceleration/energy drift too large 5.57505344970647 35.0291608743835 split increased to 2 itime 894439 itsplit 1 acceleration/energy drift too large 4.73560323769449 10.2343307646691 split increased to 2 itime 894518 itsplit 1 acceleration/energy drift too large 2.34188372422203 10.1090542080905 split increased to 2 itime 894521 itsplit 1 acceleration/energy drift too large 2.33312511256594 14.3259697837337 split increased to 2 itime 895362 itsplit 1 acceleration/energy drift too large 4.20299671115865 12.4012410490702 split increased to 2 itime 896398 itsplit 1 acceleration/energy drift too large 8.18465640607453 21.9271982563789 split increased to 2 itime 897851 itsplit 1 acceleration/energy drift too large 3.32741619794941 10.7680615037247 split increased to 2 itime 897927 itsplit 1 acceleration/energy drift too large 3.40967899146859 13.8536590808121 split increased to 2 itime 897942 itsplit 1 acceleration/energy drift too large 5.03182055004415 18.5305579767087 split increased to 2 itime 897952 itsplit 1 acceleration/energy drift too large 1.12732609478702 10.7766841754608 split increased to 2 itime 897953 itsplit 1 acceleration/energy drift too large 7.84260083417092 20.1209981965304 split increased to 2 itime 898205 itsplit 1 acceleration/energy drift too large 6.21848528036386 12.2787210214647 split increased to 2 itime 898539 itsplit 1 acceleration/energy drift too large 2.98359369610689 18.5638003096556 split increased to 2 itime 898540 itsplit 1 acceleration/energy drift too large 3.43442930017535 18.8735192206141 split increased to 2 itime 898880 itsplit 1 acceleration/energy drift too large 5.74268209119594 11.9353856039829 split increased to 2 itime 899039 itsplit 1 acceleration/energy drift too large 3.90910844791614 11.3188741676049 split increased to 2 itime 899048 itsplit 1 acceleration/energy drift too large 5.31330945388802 11.5642423734856 split increased to 2 itime 899110 itsplit 1 acceleration/energy drift too large 3.24956281672921 10.5742889055526 split increased to 2 itime 899205 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= 299.007812500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.22222 9 ACC 2 260.00000 0.33333 9 ACC 3 270.00000 0.22222 9 ACC 4 280.00000 0.33333 9 ACC 5 290.00000 0.44444 9 ACC 6 300.00000 0.66667 9 ACC 7 310.00000 0.77778 9 ACC 8 320.00000 0.44444 9 ACC 9 330.00000 0.44444 9 ACC 10 340.00000 0.66667 9 ACC 11 350.00000 0.66667 9 ACC 12 360.00000 0.77778 9 ACC 13 370.00000 0.88889 9 ACC 14 380.00000 0.55556 9 ACC 15 390.00000 1.00000 9 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.82368802921549 13.6421628756562 split increased to 2 itime 900765 itsplit 1 acceleration/energy drift too large 5.98052998246538 23.1274777474374 split increased to 2 itime 900873 itsplit 1 acceleration/energy drift too large 6.80893839204201 16.8767214582349 split increased to 2 itime 901034 itsplit 1 acceleration/energy drift too large 10.6144134483369 66.0966577666819 split increased to 2 itime 902080 itsplit 1 acceleration/energy drift too large 5.44445353846461 19.1256863761353 split increased to 2 itime 902374 itsplit 1 acceleration/energy drift too large 9.18859165711041 23.8166355527368 split increased to 2 itime 903471 itsplit 1 acceleration/energy drift too large 5.85708958701127 15.1951721161878 split increased to 2 itime 903536 itsplit 1 acceleration/energy drift too large 2.99308965698921 11.2332940109566 split increased to 2 itime 905714 itsplit 1 acceleration/energy drift too large 4.22094657305750 14.5803227366630 split increased to 2 itime 907752 itsplit 1 acceleration/energy drift too large 12.1125803036138 65.7642358608055 split increased to 2 itime 907774 itsplit 1 Velocities reset to random values, time 181999.80 acceleration/energy drift too large 5.67335372256489 10.7714139643284 split increased to 2 itime 910871 itsplit 1 acceleration/energy drift too large 2.72854967366822 10.2607538913406 split increased to 2 itime 911036 itsplit 1 acceleration/energy drift too large 5.36953982367223 19.4697687649785 split increased to 2 itime 911565 itsplit 1 acceleration/energy drift too large 2.30019881623473 10.8441282903030 split increased to 2 itime 911722 itsplit 1 acceleration/energy drift too large 1.72576940666181 10.4306281248040 split increased to 2 itime 911854 itsplit 1 acceleration/energy drift too large 5.97119343970760 13.6745495033832 split increased to 2 itime 913960 itsplit 1 acceleration/energy drift too large 3.23890084580720 11.1383210881814 split increased to 2 itime 914084 itsplit 1 acceleration/energy drift too large 2.07903286224359 10.7640139455406 split increased to 2 itime 914088 itsplit 1 acceleration/energy drift too large 2.48672531371296 10.0195037052556 split increased to 2 itime 914134 itsplit 1 acceleration/energy drift too large 1.94400968237028 10.3761621998616 split increased to 2 itime 914150 itsplit 1 acceleration/energy drift too large 2.43758128430592 11.7363531989760 split increased to 2 itime 918845 itsplit 1 acceleration/energy drift too large 6.26722537433831 14.0925551871593 split increased to 2 itime 919566 itsplit 1 Velocities reset to random values, time 183999.80 acceleration/energy drift too large 6.37109564253421 17.9572166793548 split increased to 2 itime 921389 itsplit 1 acceleration/energy drift too large 12.4659339423661 65.8059027794830 split increased to 2 itime 922339 itsplit 1 acceleration/energy drift too large 10.0182211429363 40.8104012668853 split increased to 2 itime 925388 itsplit 1 acceleration/energy drift too large 2.63723618003640 10.4583400064920 split increased to 2 itime 925389 itsplit 1 acceleration/energy drift too large 8.33987894753547 46.7863826128733 split increased to 2 itime 928034 itsplit 1 acceleration/energy drift too large 21.0372398424032 134.920848471675 split increased to 2 itime 928592 itsplit 1 acceleration/energy drift too large 5.80514845769977 13.5020855326688 split increased to 2 itime 929906 itsplit 1 Velocities reset to random values, time 185999.80 acceleration/energy drift too large 13.2024682519722 53.2875104508250 split increased to 2 itime 930585 itsplit 1 acceleration/energy drift too large 7.88818797561089 28.2728988325523 split increased to 2 itime 932633 itsplit 1 acceleration/energy drift too large 8.72042223669646 29.4169786639350 split increased to 2 itime 932968 itsplit 1 acceleration/energy drift too large 7.36421582873760 18.4217453222693 split increased to 2 itime 932970 itsplit 1 acceleration/energy drift too large 5.74482303346187 17.1430252974376 split increased to 2 itime 933678 itsplit 1 acceleration/energy drift too large 4.74471171677820 20.5466929330079 split increased to 2 itime 933679 itsplit 1 acceleration/energy drift too large 8.40174722963854 44.8172797133941 split increased to 2 itime 935686 itsplit 1 acceleration/energy drift too large 5.60457915161304 10.9644537331276 split increased to 2 itime 935786 itsplit 1 acceleration/energy drift too large 13.2132124291398 62.2035986886151 split increased to 2 itime 936814 itsplit 1 acceleration/energy drift too large 3.60528580622789 17.7137845884595 split increased to 4 itime 936814 itsplit 1 acceleration/energy drift too large 7.08029758737763 15.8637557271129 split increased to 2 itime 936903 itsplit 1 acceleration/energy drift too large 5.05349395998550 11.2097909864813 split increased to 2 itime 936904 itsplit 1 acceleration/energy drift too large 2.60808895022167 12.8740694705739 split increased to 2 itime 936923 itsplit 1 acceleration/energy drift too large 1.57421680792501 10.6238085654930 split increased to 2 itime 936931 itsplit 1 acceleration/energy drift too large 2.90669351288654 13.0830267837424 split increased to 2 itime 936936 itsplit 1 acceleration/energy drift too large 2.78610607919842 11.0885667120968 split increased to 2 itime 936990 itsplit 1 acceleration/energy drift too large 1.88505880123517 11.0967573009299 split increased to 2 itime 937003 itsplit 1 acceleration/energy drift too large 2.69506251547563 11.9734211769229 split increased to 2 itime 937019 itsplit 1 acceleration/energy drift too large 5.78895928181942 11.1239681782119 split increased to 2 itime 937255 itsplit 1 acceleration/energy drift too large 4.48012726678586 13.1635129760172 split increased to 2 itime 937256 itsplit 1 acceleration/energy drift too large 2.76565816339475 10.1199897612422 split increased to 2 itime 937277 itsplit 1 acceleration/energy drift too large 4.98721106778551 13.7651969613067 split increased to 2 itime 938036 itsplit 1 acceleration/energy drift too large 0.923091925374798 10.4479663855157 split increased to 2 itime 938321 itsplit 1 acceleration/energy drift too large 11.9504641933095 80.5931812193447 split increased to 2 itime 938369 itsplit 1 acceleration/energy drift too large 4.99217377897964 11.6159104143042 split increased to 2 itime 939148 itsplit 1 acceleration/energy drift too large 3.54988762112421 28.3011797768066 split increased to 2 itime 939187 itsplit 1 Velocities reset to random values, time 187999.80 acceleration/energy drift too large 6.92865329939945 11.4822849825533 split increased to 2 itime 940285 itsplit 1 acceleration/energy drift too large 2.62793706555398 14.9958395222445 split increased to 2 itime 940344 itsplit 1 acceleration/energy drift too large 5.70367793058562 10.5875374534005 split increased to 2 itime 940746 itsplit 1 acceleration/energy drift too large 4.44116196247668 12.1228989146526 split increased to 2 itime 940922 itsplit 1 acceleration/energy drift too large 8.18312541026125 19.8339467138795 split increased to 2 itime 940931 itsplit 1 acceleration/energy drift too large 6.98736707156805 18.2824841963795 split increased to 2 itime 943623 itsplit 1 acceleration/energy drift too large 5.14910493346517 13.9451924775376 split increased to 2 itime 944679 itsplit 1 acceleration/energy drift too large 4.36359686208472 16.2828561376254 split increased to 2 itime 945318 itsplit 1 acceleration/energy drift too large 4.58080211106113 10.4122380122154 split increased to 2 itime 945882 itsplit 1 acceleration/energy drift too large 1.70145483633355 10.0130354513207 split increased to 2 itime 946192 itsplit 1 acceleration/energy drift too large 3.11471235612131 11.4619429889393 split increased to 2 itime 946213 itsplit 1 acceleration/energy drift too large 16.3556721211434 101.717028494778 split increased to 2 itime 946267 itsplit 1 acceleration/energy drift too large 3.70337056158655 12.5959285066431 split increased to 2 itime 946270 itsplit 1 acceleration/energy drift too large 6.86864906207358 20.6828336704770 split increased to 2 itime 946631 itsplit 1 acceleration/energy drift too large 4.18051476063413 11.5707611261808 split increased to 2 itime 947163 itsplit 1 acceleration/energy drift too large 7.05720366098287 18.2206261696807 split increased to 2 itime 947792 itsplit 1 Velocities reset to random values, time 189999.80 acceleration/energy drift too large 10.3946553630481 45.7815968087870 split increased to 2 itime 950378 itsplit 1 acceleration/energy drift too large 2.86368993728489 17.2523196750700 split increased to 2 itime 950385 itsplit 1 acceleration/energy drift too large 5.40755585567915 10.3735161976082 split increased to 2 itime 953798 itsplit 1 acceleration/energy drift too large 5.77047333974896 16.1525516184645 split increased to 2 itime 954348 itsplit 1 acceleration/energy drift too large 7.98359286281212 39.3268353467163 split increased to 2 itime 954537 itsplit 1 acceleration/energy drift too large 4.60124924946029 16.0312740792313 split increased to 2 itime 955466 itsplit 1 acceleration/energy drift too large 5.69492507498257 19.4703844221067 split increased to 2 itime 956291 itsplit 1 acceleration/energy drift too large 2.18141982694780 10.6734477491512 split increased to 2 itime 958093 itsplit 1 acceleration/energy drift too large 5.83724784612768 13.6108079418441 split increased to 2 itime 959899 itsplit 1 Velocities reset to random values, time 191999.80 acceleration/energy drift too large 20.5649512047831 134.715368413637 split increased to 2 itime 960316 itsplit 1 acceleration/energy drift too large 4.95051319496715 32.4978314685220 split increased to 4 itime 960316 itsplit 2 acceleration/energy drift too large 6.50253993981921 12.1961460232320 split increased to 2 itime 960383 itsplit 1 acceleration/energy drift too large 6.44134358301477 14.1929884775347 split increased to 2 itime 960388 itsplit 1 acceleration/energy drift too large 4.35892798912716 13.4506961528893 split increased to 2 itime 960397 itsplit 1 acceleration/energy drift too large 4.43858552011945 10.3294839203793 split increased to 2 itime 960410 itsplit 1 acceleration/energy drift too large 4.15316840105718 10.4953123018953 split increased to 2 itime 960636 itsplit 1 acceleration/energy drift too large 6.53245873010942 27.6205655379361 split increased to 2 itime 961035 itsplit 1 acceleration/energy drift too large 2.69243138114990 13.8401358595307 split increased to 2 itime 961365 itsplit 1 acceleration/energy drift too large 4.93459934784578 13.2466894552516 split increased to 2 itime 961735 itsplit 1 acceleration/energy drift too large 2.70109183263436 11.1469128486016 split increased to 2 itime 961736 itsplit 1 acceleration/energy drift too large 3.60378655464716 11.1066913652944 split increased to 2 itime 961775 itsplit 1 acceleration/energy drift too large 3.33023680871942 12.5205693786355 split increased to 2 itime 962719 itsplit 1 acceleration/energy drift too large 6.79238801390474 12.6895509681715 split increased to 2 itime 964525 itsplit 1 acceleration/energy drift too large 9.21473621211364 41.7158791247634 split increased to 2 itime 964956 itsplit 1 acceleration/energy drift too large 2.74929871068298 11.6129210296265 split increased to 2 itime 965669 itsplit 1 acceleration/energy drift too large 2.55751164724648 10.6758967733924 split increased to 2 itime 965705 itsplit 1 acceleration/energy drift too large 3.54157965977888 18.1537895132643 split increased to 2 itime 966314 itsplit 1 acceleration/energy drift too large 2.93756061764260 10.6379725872133 split increased to 2 itime 966500 itsplit 1 acceleration/energy drift too large 3.87164393659944 11.1006718370923 split increased to 2 itime 967104 itsplit 1 acceleration/energy drift too large 7.09124613676612 15.7105709560608 split increased to 2 itime 969343 itsplit 1 Velocities reset to random values, time 193999.80 acceleration/energy drift too large 5.79809675570323 21.7378482413924 split increased to 2 itime 970719 itsplit 1 acceleration/energy drift too large 6.56416158729075 31.5275976749552 split increased to 2 itime 972715 itsplit 1 acceleration/energy drift too large 6.91328263593610 17.1086730499726 split increased to 2 itime 973213 itsplit 1 acceleration/energy drift too large 3.33847483385844 12.7974971721947 split increased to 2 itime 974162 itsplit 1 acceleration/energy drift too large 4.56642468215192 15.6819225036248 split increased to 2 itime 974600 itsplit 1 acceleration/energy drift too large 3.04932828794360 23.2367218393294 split increased to 2 itime 975769 itsplit 1 acceleration/energy drift too large 5.49600415458044 38.0401851899870 split increased to 2 itime 976041 itsplit 1 acceleration/energy drift too large 3.00962995967830 14.9941943149147 split increased to 2 itime 976744 itsplit 1 acceleration/energy drift too large 4.82735512356622 23.7754968482281 split increased to 2 itime 977268 itsplit 1 acceleration/energy drift too large 5.28695172418724 10.2103400580465 split increased to 2 itime 977743 itsplit 1 acceleration/energy drift too large 6.82973346182547 19.2601452094172 split increased to 2 itime 978248 itsplit 1 acceleration/energy drift too large 7.34499580150634 22.3818324423913 split increased to 2 itime 978601 itsplit 1 acceleration/energy drift too large 4.17722657933207 11.6966611800133 split increased to 2 itime 978686 itsplit 1 Velocities reset to random values, time 195999.80 acceleration/energy drift too large 9.79631273152222 44.7981053851691 split increased to 2 itime 980537 itsplit 1 acceleration/energy drift too large 5.35527741767722 12.2585824378987 split increased to 2 itime 981156 itsplit 1 acceleration/energy drift too large 2.31600135654920 17.0487953303807 split increased to 2 itime 981157 itsplit 1 acceleration/energy drift too large 16.9278348650945 100.156528831723 split increased to 2 itime 981456 itsplit 1 acceleration/energy drift too large 3.59784435033988 18.6213091640340 split increased to 2 itime 981624 itsplit 1 acceleration/energy drift too large 5.07002279710988 24.9796199771663 split increased to 2 itime 981870 itsplit 1 acceleration/energy drift too large 18.0386805313001 101.252454451581 split increased to 2 itime 983100 itsplit 1 acceleration/energy drift too large 4.26570693109808 12.1164357680677 split increased to 2 itime 983545 itsplit 1 acceleration/energy drift too large 6.36053851009990 14.1828870345112 split increased to 2 itime 984806 itsplit 1 acceleration/energy drift too large 5.69526329989561 11.2653727455500 split increased to 2 itime 985209 itsplit 1 acceleration/energy drift too large 7.84097513330115 18.1059462194318 split increased to 2 itime 986539 itsplit 1 acceleration/energy drift too large 6.82660339043928 27.5577241300079 split increased to 2 itime 986681 itsplit 1 acceleration/energy drift too large 5.00887794572484 10.9137786957706 split increased to 2 itime 987058 itsplit 1 acceleration/energy drift too large 5.37489105492226 14.7933437916205 split increased to 2 itime 988822 itsplit 1 acceleration/energy drift too large 6.38363051258052 11.7961625988396 split increased to 2 itime 988899 itsplit 1 acceleration/energy drift too large 6.09571272777788 10.9097328663435 split increased to 2 itime 989436 itsplit 1 acceleration/energy drift too large 4.88233111833118 13.1355262665850 split increased to 2 itime 989437 itsplit 1 Velocities reset to random values, time 197999.80 acceleration/energy drift too large 6.45937227896111 12.4014362998550 split increased to 2 itime 990049 itsplit 1 acceleration/energy drift too large 8.44443526310172 21.8259089982040 split increased to 2 itime 990238 itsplit 1 acceleration/energy drift too large 4.15198521348158 11.3841048992642 split increased to 2 itime 990300 itsplit 1 acceleration/energy drift too large 6.87585943391609 20.0924402965460 split increased to 2 itime 990326 itsplit 1 acceleration/energy drift too large 4.64008693769738 11.7873493510150 split increased to 2 itime 990335 itsplit 1 acceleration/energy drift too large 6.92521766370252 20.8247225340197 split increased to 2 itime 990358 itsplit 1 acceleration/energy drift too large 7.97906466613594 26.9169588127688 split increased to 2 itime 990468 itsplit 1 acceleration/energy drift too large 6.76654827642853 18.6070662507973 split increased to 2 itime 990706 itsplit 1 acceleration/energy drift too large 1.93643402696513 11.5307819249446 split increased to 2 itime 991544 itsplit 1 acceleration/energy drift too large 8.11243185777254 46.5351456509057 split increased to 2 itime 992799 itsplit 1 acceleration/energy drift too large 2.07194747691045 10.5073256515869 split increased to 2 itime 993279 itsplit 1 acceleration/energy drift too large 6.58702300177252 16.0689055943990 split increased to 2 itime 994185 itsplit 1 acceleration/energy drift too large 2.38741619215232 10.4985549579804 split increased to 2 itime 994812 itsplit 1 acceleration/energy drift too large 7.04936725061493 22.3586998263541 split increased to 2 itime 994934 itsplit 1 acceleration/energy drift too large 2.52390664567544 14.9951271877293 split increased to 2 itime 995056 itsplit 1 acceleration/energy drift too large 2.36550346214416 15.4781009056042 split increased to 2 itime 995379 itsplit 1 acceleration/energy drift too large 1.84701022052493 17.6382335341853 split increased to 2 itime 995704 itsplit 1 acceleration/energy drift too large 1.91443815475092 11.5809003734341 split increased to 2 itime 995708 itsplit 1 acceleration/energy drift too large 2.46266839065221 15.2083691587269 split increased to 2 itime 995713 itsplit 1 acceleration/energy drift too large 2.68861612893014 10.7539964415590 split increased to 2 itime 995900 itsplit 1 acceleration/energy drift too large 11.8422838541175 51.2133965489028 split increased to 2 itime 996163 itsplit 1 acceleration/energy drift too large 12.2713475104519 57.0841537923038 split increased to 2 itime 996269 itsplit 1 acceleration/energy drift too large 3.88864102064865 21.5518251888305 split increased to 4 itime 996269 itsplit 1 acceleration/energy drift too large 2.90501586657126 11.0613783374880 split increased to 2 itime 998744 itsplit 1 acceleration/energy drift too large 3.15445633832160 18.7205079903522 split increased to 2 itime 998792 itsplit 1 acceleration/energy drift too large 7.05952408139258 16.4341255421737 split increased to 2 itime 999843 itsplit 1 acceleration/energy drift too large 2.47601394342145 10.0446178545671 split increased to 2 itime 999844 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: 3.10430E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.31941E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 331.957031250000 sec