-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1L2Y_REMD.inp Output file : 1L2Y_REMD.out_GB000 Sidechain potential file : /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga p8g-sc SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm Electrostatic potential file : /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm Bending parameter file : /users/pk376/unres-git/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/pk376/unres-git/unres/PARAM/scgauss.parm Threading database : /users/pk376/unres-git/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ Version 2.5 build 302 compiled Mon Jul 23 17:42:12 2012 compiled by jal47@matrix.chem.cornell.edu OS name: Linux OS release: 2.6.34.9-69.fc13.x86_64 OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 flags: INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -g -ip -w -CB FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... ++++ End of compile info ++++ Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed(4)= 0 0 -46 -45086 ran_num 6.422640197456531E-013 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 2 Library routine used to diagonalize matrices. =========================== Parameters of the MD run =========================== The units are: positions: angstrom, time: 48.9 fs velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 energy: kcal/mol, temperature: K Number of time steps: 1000000 Initial time step of numerical integration: 0.20000 natural units 9.78000 fs A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. Short-range force cutoff 2.00 lambda 0.30 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 Maximum velocity threshold to reduce velocities: 20.00000 Frequency of property output: 10000 Frequency of coordinate output: 10000 Berendsen bath calculation Temperature: 300.00000 Coupling constant (tau): 1.00000 Momenta will be reset at zero every 1000 steps Velocities will be reset at random every 10000 steps ============================== End of MD run setup ============================= REMD setup NREP= 16 NSTEX= 100000 SYNC= T NSYN= 100000 TRAJCACHE= 1 tlist 250.000000000000 260.000000000000 270.000000000000 280.000000000000 290.000000000000 300.000000000000 310.000000000000 320.000000000000 330.000000000000 340.000000000000 350.000000000000 360.000000000000 370.000000000000 380.000000000000 390.000000000000 400.000000000000 mlist 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Total number of replicas 16 ============================== End of REMD run setup ============================= Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 PDB data will be read from file ../../../../1L2Y.pdb Nres: 21 Backbone and SC coordinates as read from the PDB 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 nsup= 20 nstart_sup= 2 ITEL 1 21 0 2 14 1 3 5 1 4 8 1 5 4 1 6 13 1 7 7 1 8 5 1 9 19 1 10 16 1 11 10 1 12 10 2 13 20 1 14 12 1 15 12 1 16 10 1 17 18 2 18 20 2 19 20 2 20 20 1 21 12 0 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 ASN 2 -180.0 180.0 LEU 3 -180.0 180.0 TYR 4 -180.0 180.0 ILE 5 -180.0 180.0 GLN 6 -180.0 180.0 TRP 7 -180.0 180.0 LEU 8 -180.0 180.0 LYS 9 -180.0 180.0 ASP 10 -180.0 180.0 GLY 11 -180.0 180.0 GLY 12 -180.0 180.0 PRO 13 -180.0 180.0 SER 14 -180.0 180.0 SER 15 -180.0 180.0 GLY 16 -180.0 180.0 ARG 17 -180.0 180.0 PRO 18 -180.0 180.0 PRO 19 -180.0 180.0 PRO 20 -180.0 180.0 SER 21 -180.0 180.0 D 22 -180.0 180.0 nsup= 20 nsup= 20 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 21 IZ_SC= 0 Contact order: 0.308441558441558 Shifting contacts: 2 2 1 ILE 5 ASN 2 2 TRP 7 TYR 4 3 LEU 8 TYR 4 4 LEU 8 ILE 5 5 LYS 9 GLN 6 6 GLY 12 TRP 7 7 GLY 12 LEU 8 8 SER 14 GLY 11 9 SER 15 ASP 10 10 SER 15 GLY 11 11 PRO 19 TRP 7 12 PRO 20 LEU 3 13 PRO 20 TYR 4 14 PRO 20 TRP 7 j 2 k 3 +dist.constr 1 2 3 3.88 3.70E-02 j 2 k 4 +dist.constr 2 2 4 5.58 2.68E-02 j 2 k 5 +dist.constr 3 2 5 5.04 3.01E-02 j 2 k 6 +dist.constr 4 2 6 6.32 2.25E-02 j 2 k 7 +dist.constr 5 2 7 8.77 1.07E-02 j 2 k 8 +dist.constr 6 2 8 9.91 7.02E-03 j 2 k 9 +dist.constr 7 2 9 10.61 5.25E-03 j 2 k 10 +dist.constr 8 2 10 12.89 1.80E-03 j 3 k 4 +dist.constr 9 3 4 3.86 3.71E-02 j 3 k 5 +dist.constr 10 3 5 5.48 2.74E-02 j 3 k 6 +dist.constr 11 3 6 5.24 2.89E-02 j 3 k 7 +dist.constr 12 3 7 6.43 2.19E-02 j 3 k 8 +dist.constr 13 3 8 8.85 1.04E-02 j 3 k 9 +dist.constr 14 3 9 10.21 6.21E-03 j 3 k 10 +dist.constr 15 3 10 11.39 3.74E-03 j 4 k 5 +dist.constr 16 4 5 3.87 3.70E-02 j 4 k 6 +dist.constr 17 4 6 5.41 2.78E-02 j 4 k 7 +dist.constr 18 4 7 4.91 3.09E-02 j 4 k 8 +dist.constr 19 4 8 6.11 2.37E-02 j 4 k 9 +dist.constr 20 4 9 8.65 1.12E-02 j 4 k 10 +dist.constr 21 4 10 10.11 6.47E-03 j 5 k 6 +dist.constr 22 5 6 3.85 3.72E-02 j 5 k 7 +dist.constr 23 5 7 5.39 2.80E-02 j 5 k 8 +dist.constr 24 5 8 5.08 2.99E-02 j 5 k 9 +dist.constr 25 5 9 6.11 2.37E-02 j 5 k 10 +dist.constr 26 5 10 8.79 1.07E-02 j 6 k 7 +dist.constr 27 6 7 3.87 3.71E-02 j 6 k 8 +dist.constr 28 6 8 5.61 2.67E-02 j 6 k 9 +dist.constr 29 6 9 5.36 2.82E-02 j 6 k 10 +dist.constr 30 6 10 6.73 2.02E-02 j 7 k 8 +dist.constr 31 7 8 3.86 3.71E-02 j 7 k 9 +dist.constr 32 7 9 5.70 2.61E-02 j 7 k 10 +dist.constr 33 7 10 5.59 2.68E-02 j 8 k 9 +dist.constr 34 8 9 3.88 3.70E-02 j 8 k 10 +dist.constr 35 8 10 5.38 2.80E-02 j 9 k 10 +dist.constr 36 9 10 3.86 3.71E-02 +dist.constr 1 2 3 3.88 0.00 0 0.0 +dist.constr 2 2 4 5.58 0.00 0 0.0 +dist.constr 3 2 5 5.04 0.00 0 0.0 +dist.constr 4 2 6 6.32 0.00 0 0.0 +dist.constr 5 2 7 8.77 0.00 0 0.0 +dist.constr 6 2 8 9.91 0.00 0 0.0 +dist.constr 7 2 9 10.61 0.00 0 0.0 +dist.constr 8 2 10 12.89 0.00 0 0.0 +dist.constr 9 3 4 3.86 0.00 0 0.0 +dist.constr 10 3 5 5.48 0.00 0 0.0 +dist.constr 11 3 6 5.24 0.00 0 0.0 +dist.constr 12 3 7 6.43 0.00 0 0.0 +dist.constr 13 3 8 8.85 0.00 0 0.0 +dist.constr 14 3 9 10.21 0.00 0 0.0 +dist.constr 15 3 10 11.39 0.00 0 0.0 +dist.constr 16 4 5 3.87 0.00 0 0.0 +dist.constr 17 4 6 5.41 0.00 0 0.0 +dist.constr 18 4 7 4.91 0.00 0 0.0 +dist.constr 19 4 8 6.11 0.00 0 0.0 +dist.constr 20 4 9 8.65 0.00 0 0.0 +dist.constr 21 4 10 10.11 0.00 0 0.0 +dist.constr 22 5 6 3.85 0.00 0 0.0 +dist.constr 23 5 7 5.39 0.00 0 0.0 +dist.constr 24 5 8 5.08 0.00 0 0.0 +dist.constr 25 5 9 6.11 0.00 0 0.0 +dist.constr 26 5 10 8.79 0.00 0 0.0 +dist.constr 27 6 7 3.87 0.00 0 0.0 +dist.constr 28 6 8 5.61 0.00 0 0.0 +dist.constr 29 6 9 5.36 0.00 0 0.0 +dist.constr 30 6 10 6.73 0.00 0 0.0 +dist.constr 31 7 8 3.86 0.00 0 0.0 +dist.constr 32 7 9 5.70 0.00 0 0.0 +dist.constr 33 7 10 5.59 0.00 0 0.0 +dist.constr 34 8 9 3.88 0.00 0 0.0 +dist.constr 35 8 10 5.38 0.00 0 0.0 +dist.constr 36 9 10 3.86 0.00 0 0.0 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 GLY 11 3.891 89.908 56.679 0.000 0.000 0.000 GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 GLY 16 3.866 101.784 70.140 0.000 0.000 0.000 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 D 22 3.858 114.201 180.000 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** The following 36 distance constraints have been imposed 1 2 3 0 3.87640 0.00000 0.03702 2 2 4 0 5.57666 0.00000 0.02684 3 2 5 0 5.03889 0.00000 0.03009 4 2 6 0 6.31641 0.00000 0.02251 5 2 7 0 8.76681 0.00000 0.01075 6 2 8 0 9.90813 0.00000 0.00702 7 2 9 0 10.61482 0.00000 0.00525 8 2 10 0 12.89033 0.00000 0.00180 9 3 4 0 3.86050 0.00000 0.03711 10 3 5 0 5.48434 0.00000 0.02740 11 3 6 0 5.23878 0.00000 0.02888 12 3 7 0 6.42590 0.00000 0.02189 13 3 8 0 8.85122 0.00000 0.01043 14 3 9 0 10.21149 0.00000 0.00621 15 3 10 0 11.38863 0.00000 0.00374 16 4 5 0 3.87147 0.00000 0.03705 17 4 6 0 5.41330 0.00000 0.02783 18 4 7 0 4.90831 0.00000 0.03088 19 4 8 0 6.10832 0.00000 0.02371 20 4 9 0 8.64580 0.00000 0.01121 21 4 10 0 10.11108 0.00000 0.00647 22 5 6 0 3.84558 0.00000 0.03720 23 5 7 0 5.38909 0.00000 0.02797 24 5 8 0 5.07567 0.00000 0.02987 25 5 9 0 6.11071 0.00000 0.02369 26 5 10 0 8.79273 0.00000 0.01065 27 6 7 0 3.86660 0.00000 0.03708 28 6 8 0 5.60509 0.00000 0.02667 29 6 9 0 5.35795 0.00000 0.02816 30 6 10 0 6.72791 0.00000 0.02022 31 7 8 0 3.85852 0.00000 0.03712 32 7 9 0 5.69883 0.00000 0.02611 33 7 10 0 5.58812 0.00000 0.02678 34 8 9 0 3.88180 0.00000 0.03699 35 8 10 0 5.37698 0.00000 0.02804 36 9 10 0 3.86099 0.00000 0.03711 Replica exchange molecular dynamics (REMD) calculation. ******************************************************************************** Calling chainbuild Calling REMD MREMD 16 time before 1.171875000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 i2set 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 i,j,il,il1,i_index(i,j,il,il1) ifirst 1 nupa 1: 2 ndowna 1: nupa 2: 3 ndowna 2: 1 nupa 3: 4 ndowna 3: 2 nupa 4: 5 ndowna 4: 3 nupa 5: 6 ndowna 5: 4 nupa 6: 7 ndowna 6: 5 nupa 7: 8 ndowna 7: 6 nupa 8: 9 ndowna 8: 7 nupa 9: 10 ndowna 9: 8 nupa 10: 11 ndowna 10: 9 nupa 11: 12 ndowna 11: 10 nupa 12: 13 ndowna 12: 11 nupa 13: 14 ndowna 13: 12 nupa 14: 15 ndowna 14: 13 nupa 15: 16 ndowna 15: 14 nupa 16: ndowna 16: 15 REMD Temperature: 250.00000 ====================MD calculation start==================== Initial velocities randomly generated Initial velocities 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: 2.021371575869251E-017 -1.735521049988750E-018 1.041312629993250E-017 alpha-carbon coordinates centroid coordinates X Y Z X Y Z D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557 LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206 TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632 ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935 GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565 TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912 LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958 LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493 ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489 GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335 GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352 PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295 SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233 SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528 GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618 ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288 PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440 PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954 PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345 SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638 D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta D 1 0.000 0.000 0.000 0.000 0.000 0.000 ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093 LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236 TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440 ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516 GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318 TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913 LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899 LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960 ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646 GLY 11 3.891 89.908 56.679 0.000 180.000 180.000 GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000 PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580 SER 14 3.876 89.537 4.261 1.267 144.515 -129.218 SER 15 3.875 91.815 66.108 1.262 161.047 -100.177 GLY 16 3.866 101.784 70.140 0.000 180.000 180.000 ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716 PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024 PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417 PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207 SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341 D 22 3.858 114.201 180.000 0.000 180.000 180.000 Potential energy and its components Virtual-chain energies: EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p) EES= -9.165378E+01 WEIGHT= 8.010569D-01 (p-p) EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching) EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending) ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local) ETORS= 1.479510E+01 WEIGHT= 2.223965D+00 (torsional) ETORSD= 1.006444E+00 WEIGHT= 1.930120D+00 (double torsional) EHPB= 2.258117E-31 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -6.528803E+01 WEIGHT= 5.672548D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -4.012900E+00 WEIGHT= 1.970561D-01 (electrostatic-local) ETURN3= 1.829789E+01 WEIGHT= 2.073316D+00 (turns, 3rd order) ETURN4= 6.580750E-01 WEIGHT= 8.760064D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= 6.568593E+02 (total) Initial: Kinetic energy 2.56370E+01 potential energy 6.56859E+02 total energy 6.82496E+02 maximum acceleration 8.66515E+00 Setup time 1.562500000000000E-002 acceleration/energy drift too large 2.45063868111105 30.2648668372355 split increased to 2 itime 1 itsplit 1 acceleration/energy drift too large 3.55123086946814 23.1893572991053 split increased to 2 itime 2 itsplit 1 acceleration/energy drift too large 2.68873026783936 16.4661189396637 split increased to 2 itime 4 itsplit 1 acceleration/energy drift too large 4.36238477567221 20.2653490183299 split increased to 2 itime 5 itsplit 1 acceleration/energy drift too large 4.44786409431292 12.4814953131462 split increased to 2 itime 6 itsplit 1 acceleration/energy drift too large 1.45929231910999 11.9792186726349 split increased to 2 itime 7 itsplit 1 acceleration/energy drift too large 4.78653363667580 35.1543337895096 split increased to 2 itime 35 itsplit 1 acceleration/energy drift too large 3.50012196420486 12.4741865317294 split increased to 2 itime 124 itsplit 1 acceleration/energy drift too large 9.06108385774411 25.6307973455144 split increased to 2 itime 2598 itsplit 1 acceleration/energy drift too large 6.60515630890159 14.9369548564452 split increased to 2 itime 4487 itsplit 1 acceleration/energy drift too large 5.38055900978436 10.4195089905054 split increased to 2 itime 5834 itsplit 1 acceleration/energy drift too large 9.43465470992012 33.6963124964030 split increased to 2 itime 5884 itsplit 1 acceleration/energy drift too large 2.07073606807758 11.7590736205423 split increased to 2 itime 5885 itsplit 1 acceleration/energy drift too large 5.28720460296316 12.2922645582407 split increased to 2 itime 5982 itsplit 1 acceleration/energy drift too large 8.48328247712591 25.3495458139208 split increased to 2 itime 7356 itsplit 1 acceleration/energy drift too large 1.95483193831186 14.0322567882780 split increased to 2 itime 8168 itsplit 1 acceleration/energy drift too large 8.63157648015814 33.0046843882556 split increased to 2 itime 8458 itsplit 1 acceleration/energy drift too large 2.90119145151716 16.7487001590735 split increased to 2 itime 9138 itsplit 1 Velocities reset to random values, time 1999.80 acceleration/energy drift too large 6.58197301052028 21.1744779154869 split increased to 2 itime 12352 itsplit 1 acceleration/energy drift too large 4.29237499274694 12.0987383192629 split increased to 2 itime 12654 itsplit 1 acceleration/energy drift too large 4.54118346403319 10.0596872771203 split increased to 2 itime 14754 itsplit 1 acceleration/energy drift too large 2.76981396010583 19.1030491890046 split increased to 2 itime 16759 itsplit 1 acceleration/energy drift too large 9.26054798480306 35.8965348642423 split increased to 2 itime 17217 itsplit 1 acceleration/energy drift too large 6.78140644853100 20.5180580916291 split increased to 2 itime 19191 itsplit 1 Velocities reset to random values, time 3999.80 acceleration/energy drift too large 6.51928331143534 13.1196487697521 split increased to 2 itime 20127 itsplit 1 acceleration/energy drift too large 4.14666449802368 11.4147726951848 split increased to 2 itime 23140 itsplit 1 acceleration/energy drift too large 6.34224382667582 15.8066625395075 split increased to 2 itime 25255 itsplit 1 acceleration/energy drift too large 5.55686756155190 11.0570660474378 split increased to 2 itime 28027 itsplit 1 Velocities reset to random values, time 5999.80 acceleration/energy drift too large 4.55831049917581 13.7891175233971 split increased to 2 itime 30473 itsplit 1 acceleration/energy drift too large 3.26682406678188 25.8880588807659 split increased to 2 itime 31420 itsplit 1 acceleration/energy drift too large 5.10782334488223 18.1980839007848 split increased to 2 itime 34647 itsplit 1 acceleration/energy drift too large 9.45122150525096 43.2908359649247 split increased to 2 itime 34698 itsplit 1 acceleration/energy drift too large 3.18166793613259 10.4178018095776 split increased to 2 itime 36028 itsplit 1 Velocities reset to random values, time 7999.80 acceleration/energy drift too large 2.85884065291560 10.8818130470378 split increased to 2 itime 45605 itsplit 1 acceleration/energy drift too large 1.86835468064674 10.8073106206949 split increased to 2 itime 45937 itsplit 1 acceleration/energy drift too large 3.98610152003410 12.9623685573306 split increased to 2 itime 46042 itsplit 1 acceleration/energy drift too large 1.98201378363214 10.2041786376280 split increased to 2 itime 46077 itsplit 1 acceleration/energy drift too large 12.0305769701626 51.0795556873231 split increased to 2 itime 46301 itsplit 1 acceleration/energy drift too large 4.52443741463104 11.0156407799634 split increased to 2 itime 48016 itsplit 1 Velocities reset to random values, time 9999.80 acceleration/energy drift too large 8.46591652181341 41.2980950567876 split increased to 2 itime 50383 itsplit 1 acceleration/energy drift too large 5.16603909443402 18.1107035658906 split increased to 2 itime 53458 itsplit 1 acceleration/energy drift too large 4.16513916994781 10.9950579237936 split increased to 2 itime 54993 itsplit 1 acceleration/energy drift too large 1.17191836603789 11.3841292078986 split increased to 2 itime 54994 itsplit 1 acceleration/energy drift too large 6.53208644347302 10.0831139576686 split increased to 2 itime 57275 itsplit 1 acceleration/energy drift too large 6.38908095141739 14.5965965531466 split increased to 2 itime 57276 itsplit 1 acceleration/energy drift too large 2.02710834549718 10.6960901510766 split increased to 2 itime 59385 itsplit 1 acceleration/energy drift too large 4.01051594321700 12.7233567378278 split increased to 2 itime 59632 itsplit 1 acceleration/energy drift too large 6.41506995709036 14.3079348463333 split increased to 2 itime 59910 itsplit 1 Velocities reset to random values, time 11999.80 acceleration/energy drift too large 3.16467940373217 23.7016400391990 split increased to 2 itime 61862 itsplit 1 acceleration/energy drift too large 3.72648774559847 12.1806580792817 split increased to 2 itime 63094 itsplit 1 acceleration/energy drift too large 4.91806822648186 30.9786200495719 split increased to 2 itime 64693 itsplit 1 acceleration/energy drift too large 4.29281446835094 12.1444339107584 split increased to 2 itime 66730 itsplit 1 acceleration/energy drift too large 4.61989520889989 12.9095583930367 split increased to 2 itime 67488 itsplit 1 acceleration/energy drift too large 5.43649744666214 13.9249448835651 split increased to 2 itime 67934 itsplit 1 acceleration/energy drift too large 4.27727867757810 12.9808256592005 split increased to 2 itime 68568 itsplit 1 acceleration/energy drift too large 5.11438833240189 19.8322614855305 split increased to 2 itime 68609 itsplit 1 acceleration/energy drift too large 4.17490161604549 13.8606837764868 split increased to 2 itime 69264 itsplit 1 acceleration/energy drift too large 3.83724460451895 15.4115668727246 split increased to 2 itime 69940 itsplit 1 Velocities reset to random values, time 13999.80 acceleration/energy drift too large 4.01685434054205 10.8069464783478 split increased to 2 itime 71105 itsplit 1 acceleration/energy drift too large 13.0626679391747 87.9388227824471 split increased to 2 itime 71910 itsplit 1 acceleration/energy drift too large 7.20000328983353 18.1178033475454 split increased to 2 itime 71988 itsplit 1 acceleration/energy drift too large 6.04958400342580 14.9219321071401 split increased to 2 itime 72341 itsplit 1 acceleration/energy drift too large 4.45889454571717 15.5432456970247 split increased to 2 itime 74578 itsplit 1 acceleration/energy drift too large 5.94353008726795 19.5767458089862 split increased to 2 itime 75898 itsplit 1 acceleration/energy drift too large 1.41468466336670 11.8115584305727 split increased to 2 itime 75899 itsplit 1 acceleration/energy drift too large 5.43126051257083 11.4467820493096 split increased to 2 itime 76681 itsplit 1 acceleration/energy drift too large 1.30412019682234 10.3877710905946 split increased to 2 itime 77800 itsplit 1 Velocities reset to random values, time 15999.80 acceleration/energy drift too large 5.92067317044391 12.1554434047725 split increased to 2 itime 83484 itsplit 1 acceleration/energy drift too large 5.21686771258510 15.1491984626158 split increased to 2 itime 85810 itsplit 1 acceleration/energy drift too large 7.31880749879907 18.6681818294367 split increased to 2 itime 86296 itsplit 1 acceleration/energy drift too large 4.18607940482989 36.7218017523689 split increased to 2 itime 86458 itsplit 1 acceleration/energy drift too large 8.90713651382507 18.3163329571860 split increased to 2 itime 87179 itsplit 1 acceleration/energy drift too large 2.14154289965140 10.3495300742453 split increased to 2 itime 87883 itsplit 1 acceleration/energy drift too large 2.22235027611116 10.0797282196810 split increased to 2 itime 87967 itsplit 1 acceleration/energy drift too large 4.06618995085872 10.2556647232415 split increased to 2 itime 87993 itsplit 1 acceleration/energy drift too large 5.46533217080122 18.9519545819862 split increased to 2 itime 88083 itsplit 1 acceleration/energy drift too large 4.35661767079769 13.6485379177394 split increased to 2 itime 88147 itsplit 1 acceleration/energy drift too large 3.05413513905650 14.7150513609441 split increased to 2 itime 88148 itsplit 1 acceleration/energy drift too large 5.29165936196420 15.6845738230786 split increased to 2 itime 88162 itsplit 1 Velocities reset to random values, time 17999.80 acceleration/energy drift too large 12.0869002578448 60.9580124863403 split increased to 2 itime 91064 itsplit 1 acceleration/energy drift too large 4.88217813914722 19.0387637529673 split increased to 2 itime 94245 itsplit 1 acceleration/energy drift too large 7.45369542446815 21.9222798621868 split increased to 2 itime 95027 itsplit 1 acceleration/energy drift too large 1.95297502238896 11.0934339190289 split increased to 2 itime 95028 itsplit 1 acceleration/energy drift too large 5.98703166235174 20.2657581349062 split increased to 2 itime 96444 itsplit 1 acceleration/energy drift too large 8.48444340493494 35.6188308867794 split increased to 2 itime 97012 itsplit 1 Velocities reset to random values, time 19999.80 REMD synchro at 100000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 41.3242187500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.00000 1 ACC 2 260.00000 0.00000 1 ACC 3 270.00000 1.00000 1 ACC 4 280.00000 1.00000 1 ACC 5 290.00000 0.00000 1 ACC 6 300.00000 0.00000 1 ACC 7 310.00000 1.00000 1 ACC 8 320.00000 1.00000 1 ACC 9 330.00000 0.00000 1 ACC 10 340.00000 0.00000 1 ACC 11 350.00000 1.00000 1 ACC 12 360.00000 1.00000 1 ACC 13 370.00000 0.00000 1 ACC 14 380.00000 1.00000 1 ACC 15 390.00000 1.00000 1 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 5.93513861650592 28.6617519856178 split increased to 2 itime 100016 itsplit 1 acceleration/energy drift too large 2.94593026509243 12.3655833324725 split increased to 2 itime 101359 itsplit 1 acceleration/energy drift too large 6.85096607318400 16.1916115655967 split increased to 2 itime 101607 itsplit 1 acceleration/energy drift too large 4.00665737220926 10.4724172143073 split increased to 2 itime 102032 itsplit 1 acceleration/energy drift too large 14.5894834372748 86.3816252343415 split increased to 2 itime 103865 itsplit 1 acceleration/energy drift too large 10.2762851503161 41.9569320621232 split increased to 2 itime 104075 itsplit 1 acceleration/energy drift too large 4.80084841317229 23.1564792277737 split increased to 2 itime 104835 itsplit 1 acceleration/energy drift too large 4.41273995891279 11.7499164487429 split increased to 2 itime 109082 itsplit 1 acceleration/energy drift too large 6.27497541749042 29.5466499150606 split increased to 2 itime 109370 itsplit 1 acceleration/energy drift too large 10.9288674887910 59.2983868505591 split increased to 2 itime 109974 itsplit 1 acceleration/energy drift too large 2.16038961536281 10.7169239739392 split increased to 4 itime 109974 itsplit 2 Velocities reset to random values, time 21999.80 acceleration/energy drift too large 7.81955046533018 26.8815326563844 split increased to 2 itime 112048 itsplit 1 acceleration/energy drift too large 3.73239621850074 11.3653365630248 split increased to 2 itime 112232 itsplit 1 acceleration/energy drift too large 9.82379670533331 37.5035161702640 split increased to 2 itime 112476 itsplit 1 acceleration/energy drift too large 2.53846855487312 19.5369737269602 split increased to 2 itime 113731 itsplit 1 acceleration/energy drift too large 6.00017138967663 21.2149693982569 split increased to 2 itime 114147 itsplit 1 acceleration/energy drift too large 2.83424196424195 14.9154243170554 split increased to 2 itime 114509 itsplit 1 acceleration/energy drift too large 5.39887429826091 11.1762309159555 split increased to 2 itime 115668 itsplit 1 acceleration/energy drift too large 8.59665291109067 25.9403058332849 split increased to 2 itime 116009 itsplit 1 acceleration/energy drift too large 6.17572227741080 25.4229300857791 split increased to 2 itime 116339 itsplit 1 acceleration/energy drift too large 6.38082623100020 24.0244138542674 split increased to 2 itime 116673 itsplit 1 acceleration/energy drift too large 6.35706181151403 15.3336143372090 split increased to 2 itime 119988 itsplit 1 acceleration/energy drift too large 1.54739777903459 10.7944751574952 split increased to 2 itime 119989 itsplit 1 Velocities reset to random values, time 23999.80 acceleration/energy drift too large 11.0010705884253 46.5779190582905 split increased to 2 itime 120512 itsplit 1 acceleration/energy drift too large 2.34923675270493 10.9180234866370 split increased to 4 itime 120512 itsplit 1 acceleration/energy drift too large 7.04039121924300 17.4258150115111 split increased to 2 itime 122316 itsplit 1 acceleration/energy drift too large 5.84358182125819 12.7813766302032 split increased to 2 itime 125349 itsplit 1 acceleration/energy drift too large 5.19424816312189 20.4866154686175 split increased to 2 itime 126456 itsplit 1 acceleration/energy drift too large 4.35287088828554 14.2069493374309 split increased to 2 itime 128321 itsplit 1 Velocities reset to random values, time 25999.80 acceleration/energy drift too large 5.25633533942894 15.0106742155530 split increased to 2 itime 130434 itsplit 1 acceleration/energy drift too large 6.42028889526217 14.4641310781880 split increased to 2 itime 130633 itsplit 1 acceleration/energy drift too large 6.65178379409921 13.7281121403279 split increased to 2 itime 131765 itsplit 1 acceleration/energy drift too large 4.08022818983795 19.2277258434627 split increased to 2 itime 132882 itsplit 1 acceleration/energy drift too large 11.3484812103328 38.4698220595935 split increased to 2 itime 134236 itsplit 1 acceleration/energy drift too large 5.61667785063145 36.3992357739707 split increased to 2 itime 134747 itsplit 1 acceleration/energy drift too large 4.22149402461153 10.8482933436149 split increased to 2 itime 137351 itsplit 1 acceleration/energy drift too large 6.53074198772612 12.8466323253727 split increased to 2 itime 139757 itsplit 1 Velocities reset to random values, time 27999.80 acceleration/energy drift too large 4.74274763022155 15.2298569992084 split increased to 2 itime 140869 itsplit 1 acceleration/energy drift too large 5.95782169053832 28.9657311437838 split increased to 2 itime 142748 itsplit 1 acceleration/energy drift too large 5.33942237581445 16.0537144434226 split increased to 2 itime 145120 itsplit 1 acceleration/energy drift too large 4.54326669871440 11.3018941500642 split increased to 2 itime 145121 itsplit 1 acceleration/energy drift too large 3.34616009287506 11.7541504457757 split increased to 2 itime 145281 itsplit 1 Velocities reset to random values, time 29999.80 acceleration/energy drift too large 6.43038530834879 12.5442460561467 split increased to 2 itime 151009 itsplit 1 acceleration/energy drift too large 6.19973014860350 19.4112251401803 split increased to 2 itime 151972 itsplit 1 acceleration/energy drift too large 6.33583528104485 15.3237929055735 split increased to 2 itime 152256 itsplit 1 acceleration/energy drift too large 3.63929133923816 25.5958109542901 split increased to 2 itime 155054 itsplit 1 acceleration/energy drift too large 8.87287164191711 26.6476373100856 split increased to 2 itime 159090 itsplit 1 Velocities reset to random values, time 31999.80 acceleration/energy drift too large 6.43756754349056 12.4639955923611 split increased to 2 itime 160143 itsplit 1 acceleration/energy drift too large 8.54074061935143 38.8896467105338 split increased to 2 itime 161616 itsplit 1 acceleration/energy drift too large 4.15346706307488 12.9384953808585 split increased to 2 itime 162979 itsplit 1 acceleration/energy drift too large 3.22507840657782 21.8696680239266 split increased to 2 itime 163693 itsplit 1 acceleration/energy drift too large 11.3373818760639 61.3711293688740 split increased to 2 itime 164162 itsplit 1 acceleration/energy drift too large 5.76667701443613 10.6053686606900 split increased to 2 itime 164748 itsplit 1 acceleration/energy drift too large 9.15119565839555 38.3162835942076 split increased to 2 itime 166097 itsplit 1 acceleration/energy drift too large 6.92476812983487 21.6947704388162 split increased to 2 itime 166911 itsplit 1 Velocities reset to random values, time 33999.80 acceleration/energy drift too large 4.00016352213372 11.0005566533539 split increased to 2 itime 170564 itsplit 1 acceleration/energy drift too large 13.6903024510036 71.2350598652297 split increased to 2 itime 170738 itsplit 1 acceleration/energy drift too large 1.98781785735850 14.6366954123303 split increased to 2 itime 170739 itsplit 1 acceleration/energy drift too large 4.71114892543482 13.3897481617229 split increased to 2 itime 173020 itsplit 1 acceleration/energy drift too large 8.05126115324831 31.8173798908278 split increased to 2 itime 173065 itsplit 1 acceleration/energy drift too large 2.48211251624321 23.8172756503275 split increased to 2 itime 173444 itsplit 1 acceleration/energy drift too large 6.56774922332209 12.8859889422153 split increased to 2 itime 174785 itsplit 1 acceleration/energy drift too large 4.70625978689595 10.3565054674371 split increased to 2 itime 175454 itsplit 1 acceleration/energy drift too large 7.68385958718392 24.6476599890223 split increased to 2 itime 176854 itsplit 1 acceleration/energy drift too large 4.37024122789862 13.1501246755790 split increased to 2 itime 177656 itsplit 1 acceleration/energy drift too large 1.00827975603581 10.5542970800050 split increased to 2 itime 179369 itsplit 1 acceleration/energy drift too large 4.85720462005250 10.9252798398133 split increased to 2 itime 179908 itsplit 1 Velocities reset to random values, time 35999.80 acceleration/energy drift too large 7.10671792269137 22.9038076402771 split increased to 2 itime 182060 itsplit 1 acceleration/energy drift too large 10.5200658661234 61.5248511890765 split increased to 2 itime 182770 itsplit 1 acceleration/energy drift too large 2.51649869688141 10.2604927296180 split increased to 4 itime 182770 itsplit 1 acceleration/energy drift too large 2.38612819383852 13.2162310888593 split increased to 2 itime 183991 itsplit 1 acceleration/energy drift too large 4.08298336909932 10.7926649011513 split increased to 2 itime 184556 itsplit 1 acceleration/energy drift too large 2.43503234596461 12.9879309784479 split increased to 2 itime 185485 itsplit 1 acceleration/energy drift too large 2.85236851200964 12.8960888455026 split increased to 2 itime 185664 itsplit 1 acceleration/energy drift too large 4.11973854650120 12.7639093424629 split increased to 2 itime 188385 itsplit 1 acceleration/energy drift too large 4.51550758035281 22.3944965672669 split increased to 2 itime 189648 itsplit 1 acceleration/energy drift too large 6.60119818828983 28.6774426858893 split increased to 2 itime 189876 itsplit 1 Velocities reset to random values, time 37999.80 acceleration/energy drift too large 6.16274881873996 24.7551962705497 split increased to 2 itime 190447 itsplit 1 acceleration/energy drift too large 2.14411673387550 16.7185591162685 split increased to 2 itime 190448 itsplit 1 acceleration/energy drift too large 12.7213070586935 78.4196782354728 split increased to 2 itime 191414 itsplit 1 acceleration/energy drift too large 4.79174427316840 17.0975258531082 split increased to 2 itime 196621 itsplit 1 acceleration/energy drift too large 2.18147054637810 11.7577308544435 split increased to 2 itime 196622 itsplit 1 acceleration/energy drift too large 2.74378588988487 22.0246636849097 split increased to 2 itime 196839 itsplit 1 acceleration/energy drift too large 8.05194057782343 18.5257176066138 split increased to 2 itime 197733 itsplit 1 Velocities reset to random values, time 39999.80 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 83.2929687500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.50000 2 ACC 2 260.00000 0.00000 2 ACC 3 270.00000 1.00000 2 ACC 4 280.00000 0.50000 2 ACC 5 290.00000 0.50000 2 ACC 6 300.00000 0.50000 2 ACC 7 310.00000 0.50000 2 ACC 8 320.00000 1.00000 2 ACC 9 330.00000 0.50000 2 ACC 10 340.00000 0.50000 2 ACC 11 350.00000 1.00000 2 ACC 12 360.00000 1.00000 2 ACC 13 370.00000 0.50000 2 ACC 14 380.00000 1.00000 2 ACC 15 390.00000 1.00000 2 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.59408864483122 12.0558249348045 split increased to 2 itime 203579 itsplit 1 acceleration/energy drift too large 2.73599250700779 14.8626669014985 split increased to 2 itime 204282 itsplit 1 acceleration/energy drift too large 8.31634426661832 29.4255928278135 split increased to 2 itime 205286 itsplit 1 acceleration/energy drift too large 1.54625494677873 15.1624323911780 split increased to 2 itime 205287 itsplit 1 acceleration/energy drift too large 8.66182718985187 33.1905490207592 split increased to 2 itime 205685 itsplit 1 acceleration/energy drift too large 9.13092632729939 37.2074484278480 split increased to 2 itime 205833 itsplit 1 acceleration/energy drift too large 0.709681188924940 12.9865617346389 split increased to 2 itime 205834 itsplit 1 acceleration/energy drift too large 3.92634174259366 10.7024357862876 split increased to 2 itime 207419 itsplit 1 acceleration/energy drift too large 10.9148485597084 43.4457948255316 split increased to 2 itime 208334 itsplit 1 acceleration/energy drift too large 2.44718186008993 11.8035333163884 split increased to 2 itime 209422 itsplit 1 acceleration/energy drift too large 5.01763661395249 16.7922727245692 split increased to 2 itime 209868 itsplit 1 Velocities reset to random values, time 41999.80 acceleration/energy drift too large 6.61929499240186 30.6306170475971 split increased to 2 itime 210383 itsplit 1 acceleration/energy drift too large 4.28360811516255 25.9749345627328 split increased to 2 itime 211084 itsplit 1 acceleration/energy drift too large 5.01466805108561 17.1365180315037 split increased to 2 itime 212605 itsplit 1 acceleration/energy drift too large 7.80601320907850 29.6763213268298 split increased to 2 itime 214578 itsplit 1 acceleration/energy drift too large 2.60999942929025 10.0848303222503 split increased to 2 itime 215155 itsplit 1 acceleration/energy drift too large 3.86666704245465 11.3807625264393 split increased to 2 itime 217152 itsplit 1 acceleration/energy drift too large 6.39539977336902 26.8394914157008 split increased to 2 itime 218225 itsplit 1 acceleration/energy drift too large 1.96001737983379 10.0630460940503 split increased to 2 itime 219788 itsplit 1 acceleration/energy drift too large 2.93444586528398 10.5828683706290 split increased to 2 itime 219841 itsplit 1 Velocities reset to random values, time 43999.80 acceleration/energy drift too large 2.40328511949559 17.9483934762652 split increased to 2 itime 220716 itsplit 1 acceleration/energy drift too large 6.45258462901250 26.0945023333158 split increased to 2 itime 221270 itsplit 1 acceleration/energy drift too large 4.23308996684634 11.3576310528166 split increased to 2 itime 223538 itsplit 1 acceleration/energy drift too large 3.81906414352634 10.3732287061085 split increased to 2 itime 223737 itsplit 1 acceleration/energy drift too large 4.41439393141235 24.1668518266648 split increased to 2 itime 224917 itsplit 1 acceleration/energy drift too large 10.0475752078166 23.2109597267737 split increased to 2 itime 224988 itsplit 1 acceleration/energy drift too large 4.71864488720977 11.3845369327899 split increased to 2 itime 224997 itsplit 1 acceleration/energy drift too large 9.42857395214169 41.2904650673104 split increased to 2 itime 225050 itsplit 1 acceleration/energy drift too large 8.72888190628566 17.7411147950760 split increased to 2 itime 225079 itsplit 1 acceleration/energy drift too large 4.72254076388948 19.9287877633090 split increased to 2 itime 225554 itsplit 1 acceleration/energy drift too large 5.11461192891853 10.0833881500307 split increased to 2 itime 226213 itsplit 1 acceleration/energy drift too large 6.02186855813688 14.1461510643558 split increased to 2 itime 228436 itsplit 1 acceleration/energy drift too large 4.22773033160916 10.7657976191876 split increased to 2 itime 228437 itsplit 1 acceleration/energy drift too large 4.64580189624746 10.2839101455895 split increased to 2 itime 228575 itsplit 1 acceleration/energy drift too large 3.83421492760248 10.7794029084714 split increased to 2 itime 228877 itsplit 1 Velocities reset to random values, time 45999.80 acceleration/energy drift too large 3.52957986556487 13.2228438469939 split increased to 2 itime 232198 itsplit 1 acceleration/energy drift too large 6.07188116802746 17.5134476134337 split increased to 2 itime 232793 itsplit 1 acceleration/energy drift too large 10.8480853805683 49.0908290277122 split increased to 2 itime 235530 itsplit 1 Velocities reset to random values, time 47999.80 acceleration/energy drift too large 13.2618711901055 91.2655369239421 split increased to 2 itime 241114 itsplit 1 acceleration/energy drift too large 4.12182398472707 11.1157352057395 split increased to 2 itime 243457 itsplit 1 acceleration/energy drift too large 5.73062772146030 16.4048233684658 split increased to 2 itime 244659 itsplit 1 acceleration/energy drift too large 9.74884741322674 50.8996772598169 split increased to 2 itime 245328 itsplit 1 acceleration/energy drift too large 2.22064606371448 12.4207600938281 split increased to 2 itime 247770 itsplit 1 acceleration/energy drift too large 5.62712609459097 14.1082468589472 split increased to 2 itime 248340 itsplit 1 acceleration/energy drift too large 11.3888014403052 63.1921565033428 split increased to 2 itime 249171 itsplit 1 acceleration/energy drift too large 9.55296981923448 47.0886399813410 split increased to 2 itime 249899 itsplit 1 Velocities reset to random values, time 49999.80 acceleration/energy drift too large 3.60019377253538 12.0982817526574 split increased to 2 itime 251165 itsplit 1 acceleration/energy drift too large 7.85852692877818 11.0225081594300 split increased to 2 itime 251879 itsplit 1 acceleration/energy drift too large 6.51078874740090 15.0566397848030 split increased to 2 itime 251913 itsplit 1 acceleration/energy drift too large 2.99105013230266 10.0380446871612 split increased to 2 itime 252018 itsplit 1 acceleration/energy drift too large 14.5686698663935 84.5112170410911 split increased to 2 itime 254905 itsplit 1 acceleration/energy drift too large 3.79612407938973 22.3130820797425 split increased to 4 itime 254905 itsplit 2 acceleration/energy drift too large 3.65341353705152 10.4669418688403 split increased to 2 itime 255098 itsplit 1 acceleration/energy drift too large 6.03706093738253 41.2153436311167 split increased to 2 itime 256695 itsplit 1 acceleration/energy drift too large 3.66186584358054 12.8922563820257 split increased to 2 itime 256699 itsplit 1 acceleration/energy drift too large 6.10161337453991 37.2340783168568 split increased to 2 itime 256748 itsplit 1 acceleration/energy drift too large 5.89309428021383 14.6005416015485 split increased to 2 itime 256812 itsplit 1 acceleration/energy drift too large 0.908541415452403 10.0858359465829 split increased to 2 itime 256813 itsplit 1 acceleration/energy drift too large 7.10032154667374 16.6927546409451 split increased to 2 itime 257040 itsplit 1 acceleration/energy drift too large 2.40321301573065 13.6082964558467 split increased to 2 itime 257084 itsplit 1 Velocities reset to random values, time 51999.80 acceleration/energy drift too large 2.60968315976693 12.6976307936141 split increased to 2 itime 261071 itsplit 1 acceleration/energy drift too large 3.73132968750636 12.7070406502369 split increased to 2 itime 262016 itsplit 1 acceleration/energy drift too large 5.13912045107119 15.0972899055288 split increased to 2 itime 263749 itsplit 1 acceleration/energy drift too large 7.86486063776132 17.6202122391229 split increased to 2 itime 264940 itsplit 1 acceleration/energy drift too large 6.21532916950030 17.2608699248967 split increased to 2 itime 266431 itsplit 1 acceleration/energy drift too large 3.73033151712000 11.2947928872528 split increased to 2 itime 269847 itsplit 1 Velocities reset to random values, time 53999.80 acceleration/energy drift too large 3.99540200963912 11.8667209490179 split increased to 2 itime 270182 itsplit 1 acceleration/energy drift too large 9.26636066801333 41.8287750555397 split increased to 2 itime 271467 itsplit 1 acceleration/energy drift too large 7.12789968032941 24.4758982889634 split increased to 2 itime 271616 itsplit 1 acceleration/energy drift too large 5.03595023147757 20.4736188711624 split increased to 2 itime 272923 itsplit 1 acceleration/energy drift too large 4.25125100078329 20.1886027671162 split increased to 2 itime 273094 itsplit 1 acceleration/energy drift too large 4.75993481613499 11.8001263173960 split increased to 2 itime 274240 itsplit 1 acceleration/energy drift too large 3.71357339631975 33.1825902947021 split increased to 2 itime 274301 itsplit 1 acceleration/energy drift too large 5.89622793858152 30.1206116496957 split increased to 2 itime 274420 itsplit 1 acceleration/energy drift too large 6.77615095227000 13.3108336258807 split increased to 2 itime 275814 itsplit 1 acceleration/energy drift too large 6.23632689023794 16.7098632690357 split increased to 2 itime 275856 itsplit 1 acceleration/energy drift too large 3.67804550555980 31.4810039435326 split increased to 2 itime 276570 itsplit 1 acceleration/energy drift too large 8.45494725703595 23.0536492087727 split increased to 2 itime 277933 itsplit 1 acceleration/energy drift too large 5.48911458393291 10.5103165860132 split increased to 2 itime 278844 itsplit 1 acceleration/energy drift too large 7.40105036254575 16.0689853102769 split increased to 2 itime 278847 itsplit 1 acceleration/energy drift too large 6.10554939066468 40.6718336250730 split increased to 2 itime 279118 itsplit 1 Velocities reset to random values, time 55999.80 acceleration/energy drift too large 3.28537470410276 20.6747400121524 split increased to 2 itime 281765 itsplit 1 acceleration/energy drift too large 4.70342065008458 15.9989645918771 split increased to 2 itime 283859 itsplit 1 acceleration/energy drift too large 5.84140696777540 20.4774264195300 split increased to 2 itime 284762 itsplit 1 acceleration/energy drift too large 2.03082158198540 11.2720725752092 split increased to 2 itime 287493 itsplit 1 acceleration/energy drift too large 7.00309966683752 16.0617861935087 split increased to 2 itime 287606 itsplit 1 Velocities reset to random values, time 57999.80 acceleration/energy drift too large 6.22308905806400 15.1466023622204 split increased to 2 itime 291339 itsplit 1 acceleration/energy drift too large 9.70117018326357 41.4822538094974 split increased to 2 itime 292002 itsplit 1 acceleration/energy drift too large 9.75868237189028 63.6387826163161 split increased to 2 itime 292093 itsplit 1 acceleration/energy drift too large 6.14325235360887 11.1826495498602 split increased to 2 itime 293284 itsplit 1 acceleration/energy drift too large 3.76747310928708 13.4650618907294 split increased to 2 itime 294149 itsplit 1 acceleration/energy drift too large 5.01265935279020 11.9943450533954 split increased to 2 itime 294539 itsplit 1 acceleration/energy drift too large 9.16741338746442 44.3606984722091 split increased to 2 itime 294839 itsplit 1 acceleration/energy drift too large 4.23353641133757 20.9119667288597 split increased to 2 itime 294979 itsplit 1 acceleration/energy drift too large 3.53076040140374 11.3639811419579 split increased to 2 itime 294980 itsplit 1 acceleration/energy drift too large 7.36707832486697 20.7367661850704 split increased to 2 itime 298157 itsplit 1 acceleration/energy drift too large 6.94842563034066 15.5955651015081 split increased to 2 itime 298877 itsplit 1 acceleration/energy drift too large 1.65154538894140 10.1972097545943 split increased to 2 itime 298979 itsplit 1 acceleration/energy drift too large 7.15185215344458 13.5153996844075 split increased to 2 itime 299251 itsplit 1 Velocities reset to random values, time 59999.80 REMD synchro at 300000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 125.699218750000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.66667 3 ACC 2 260.00000 0.00000 3 ACC 3 270.00000 1.00000 3 ACC 4 280.00000 0.33333 3 ACC 5 290.00000 0.33333 3 ACC 6 300.00000 0.66667 3 ACC 7 310.00000 0.66667 3 ACC 8 320.00000 0.66667 3 ACC 9 330.00000 0.33333 3 ACC 10 340.00000 0.66667 3 ACC 11 350.00000 1.00000 3 ACC 12 360.00000 1.00000 3 ACC 13 370.00000 0.66667 3 ACC 14 380.00000 1.00000 3 ACC 15 390.00000 1.00000 3 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 6.14036705770926 18.0199551501946 split increased to 2 itime 305267 itsplit 1 acceleration/energy drift too large 4.26377192331095 13.4952974061908 split increased to 2 itime 305406 itsplit 1 acceleration/energy drift too large 5.47006528594019 18.6119922012360 split increased to 2 itime 305913 itsplit 1 acceleration/energy drift too large 4.36090742371089 16.0707712500590 split increased to 2 itime 307806 itsplit 1 acceleration/energy drift too large 5.78933950278265 15.4887855891323 split increased to 2 itime 308067 itsplit 1 acceleration/energy drift too large 6.00010328017043 17.9279340627604 split increased to 2 itime 309665 itsplit 1 acceleration/energy drift too large 3.24541600676081 10.2002976141646 split increased to 2 itime 309907 itsplit 1 Velocities reset to random values, time 61999.80 acceleration/energy drift too large 1.57988619191636 15.8076830206352 split increased to 2 itime 310385 itsplit 1 acceleration/energy drift too large 8.18014635192363 28.0593848813975 split increased to 2 itime 312985 itsplit 1 acceleration/energy drift too large 2.33150861681571 11.4815032368564 split increased to 2 itime 313167 itsplit 1 acceleration/energy drift too large 7.86916827700445 30.9957201611157 split increased to 2 itime 314554 itsplit 1 acceleration/energy drift too large 10.6617905701826 46.6034537820851 split increased to 2 itime 315154 itsplit 1 acceleration/energy drift too large 3.66440750901955 20.4676098657149 split increased to 2 itime 315481 itsplit 1 Velocities reset to random values, time 63999.80 acceleration/energy drift too large 2.39463220234441 10.4728553312615 split increased to 2 itime 322451 itsplit 1 acceleration/energy drift too large 7.13329635658139 20.2276122837697 split increased to 2 itime 323751 itsplit 1 acceleration/energy drift too large 3.12073042991107 23.8058701954618 split increased to 2 itime 324262 itsplit 1 acceleration/energy drift too large 4.95127578640813 13.6277428912764 split increased to 2 itime 326405 itsplit 1 acceleration/energy drift too large 3.94302510404216 14.3050194790243 split increased to 2 itime 326516 itsplit 1 acceleration/energy drift too large 7.70336276126331 30.4653326645627 split increased to 2 itime 327311 itsplit 1 acceleration/energy drift too large 2.14945731392158 11.0402503418114 split increased to 2 itime 329749 itsplit 1 acceleration/energy drift too large 1.96598025355131 11.1611501389205 split increased to 2 itime 329992 itsplit 1 Velocities reset to random values, time 65999.80 acceleration/energy drift too large 4.51681682489947 19.2612884956617 split increased to 2 itime 331485 itsplit 1 acceleration/energy drift too large 6.99338235112554 17.8366713951685 split increased to 2 itime 334848 itsplit 1 acceleration/energy drift too large 2.92502706654216 20.2546769500537 split increased to 2 itime 335356 itsplit 1 Velocities reset to random values, time 67999.80 acceleration/energy drift too large 2.96714410237503 18.0797101620718 split increased to 2 itime 340415 itsplit 1 acceleration/energy drift too large 4.89200580561368 12.4782613433584 split increased to 2 itime 340717 itsplit 1 acceleration/energy drift too large 6.04257981154011 17.8783583247033 split increased to 2 itime 342837 itsplit 1 acceleration/energy drift too large 5.62826106164419 12.5200900481570 split increased to 2 itime 343711 itsplit 1 acceleration/energy drift too large 5.10306475401487 15.4530311069751 split increased to 2 itime 344168 itsplit 1 acceleration/energy drift too large 3.94565809800341 12.5619675057818 split increased to 2 itime 344284 itsplit 1 acceleration/energy drift too large 4.15608875696153 13.5389651061581 split increased to 2 itime 345458 itsplit 1 acceleration/energy drift too large 2.91810714105702 11.2916217265935 split increased to 2 itime 345531 itsplit 1 acceleration/energy drift too large 4.65018698442269 14.8375637397349 split increased to 2 itime 346191 itsplit 1 acceleration/energy drift too large 3.28861495752257 23.0785264685811 split increased to 2 itime 348769 itsplit 1 Velocities reset to random values, time 69999.80 acceleration/energy drift too large 12.9616498873059 66.4267814274533 split increased to 2 itime 352358 itsplit 1 acceleration/energy drift too large 6.07400056543139 18.7799226327284 split increased to 2 itime 356563 itsplit 1 acceleration/energy drift too large 3.45844607215838 16.9349894955048 split increased to 2 itime 359360 itsplit 1 Velocities reset to random values, time 71999.80 acceleration/energy drift too large 5.94407265041726 18.6685796854342 split increased to 2 itime 360756 itsplit 1 acceleration/energy drift too large 4.70979344926379 11.5727969939442 split increased to 2 itime 360797 itsplit 1 acceleration/energy drift too large 9.64906636289422 41.9436076684552 split increased to 2 itime 362960 itsplit 1 acceleration/energy drift too large 4.37678529242110 11.6873090123918 split increased to 2 itime 363553 itsplit 1 acceleration/energy drift too large 2.77686498537882 16.2459969887775 split increased to 2 itime 364280 itsplit 1 acceleration/energy drift too large 7.82079694629768 20.0562560642309 split increased to 2 itime 366028 itsplit 1 acceleration/energy drift too large 6.38154922365337 19.2648740453593 split increased to 2 itime 367671 itsplit 1 acceleration/energy drift too large 2.98815639133230 18.8168906719715 split increased to 2 itime 368714 itsplit 1 acceleration/energy drift too large 3.87520211940088 16.3862869932882 split increased to 2 itime 368738 itsplit 1 acceleration/energy drift too large 7.33452635636827 22.2992974869247 split increased to 2 itime 369611 itsplit 1 Velocities reset to random values, time 73999.80 acceleration/energy drift too large 4.23353208436053 13.0007702478467 split increased to 2 itime 371854 itsplit 1 acceleration/energy drift too large 12.9107381885432 73.9069129695839 split increased to 2 itime 373997 itsplit 1 acceleration/energy drift too large 2.56556741948068 12.3639539515507 split increased to 4 itime 373997 itsplit 1 acceleration/energy drift too large 3.80366785571198 12.2139021895036 split increased to 2 itime 374953 itsplit 1 acceleration/energy drift too large 3.19929708427991 19.4881951369311 split increased to 2 itime 376436 itsplit 1 acceleration/energy drift too large 6.81607910776819 25.2599476544377 split increased to 2 itime 377164 itsplit 1 acceleration/energy drift too large 8.10144085502464 30.0271609870526 split increased to 2 itime 379412 itsplit 1 Velocities reset to random values, time 75999.80 acceleration/energy drift too large 6.32978937783952 15.4512994858330 split increased to 2 itime 383375 itsplit 1 acceleration/energy drift too large 3.08494460271988 19.1132284606523 split increased to 2 itime 383623 itsplit 1 Velocities reset to random values, time 77999.80 acceleration/energy drift too large 3.53196403810627 26.9094464923746 split increased to 2 itime 391200 itsplit 1 acceleration/energy drift too large 5.81718668468991 13.0330358004952 split increased to 2 itime 392321 itsplit 1 acceleration/energy drift too large 7.25426995272764 19.8179378851695 split increased to 2 itime 394326 itsplit 1 acceleration/energy drift too large 5.68010372457845 19.3336631199910 split increased to 2 itime 395184 itsplit 1 acceleration/energy drift too large 7.44491788150884 18.0916627175266 split increased to 2 itime 395697 itsplit 1 acceleration/energy drift too large 5.02901589418160 15.2021112595187 split increased to 2 itime 396477 itsplit 1 Velocities reset to random values, time 79999.80 REMD synchro at 400000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 166.960937500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.75000 4 ACC 2 260.00000 0.00000 4 ACC 3 270.00000 0.75000 4 ACC 4 280.00000 0.25000 4 ACC 5 290.00000 0.25000 4 ACC 6 300.00000 0.75000 4 ACC 7 310.00000 0.50000 4 ACC 8 320.00000 0.75000 4 ACC 9 330.00000 0.25000 4 ACC 10 340.00000 0.75000 4 ACC 11 350.00000 1.00000 4 ACC 12 360.00000 1.00000 4 ACC 13 370.00000 0.75000 4 ACC 14 380.00000 0.75000 4 ACC 15 390.00000 1.00000 4 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 2.59780856560672 11.0817550876666 split increased to 2 itime 400004 itsplit 1 acceleration/energy drift too large 2.44559029483404 10.9124147043117 split increased to 2 itime 400085 itsplit 1 acceleration/energy drift too large 5.68818357288487 20.5361782478856 split increased to 2 itime 400400 itsplit 1 acceleration/energy drift too large 5.05734016575414 13.6295437219163 split increased to 2 itime 401309 itsplit 1 acceleration/energy drift too large 1.86254780196559 10.7681277520174 split increased to 2 itime 401310 itsplit 1 acceleration/energy drift too large 5.77747979903795 36.0645897333760 split increased to 2 itime 402402 itsplit 1 acceleration/energy drift too large 4.00144038270504 13.8135429047821 split increased to 2 itime 402737 itsplit 1 acceleration/energy drift too large 4.29866175957193 10.0976949757903 split increased to 2 itime 404479 itsplit 1 acceleration/energy drift too large 6.41008463083451 13.7772260179748 split increased to 2 itime 405234 itsplit 1 acceleration/energy drift too large 3.65977818250669 21.5112992670215 split increased to 2 itime 407060 itsplit 1 acceleration/energy drift too large 2.90222860612122 17.7471796738947 split increased to 2 itime 407456 itsplit 1 acceleration/energy drift too large 1.98624372560750 11.0656152878900 split increased to 2 itime 407903 itsplit 1 acceleration/energy drift too large 5.58524217331859 20.8399337375896 split increased to 2 itime 408143 itsplit 1 acceleration/energy drift too large 12.5080707399777 81.2621738576996 split increased to 2 itime 408663 itsplit 1 acceleration/energy drift too large 4.30164184470336 13.6203251228429 split increased to 2 itime 408809 itsplit 1 acceleration/energy drift too large 5.34980338712054 12.4850829533231 split increased to 2 itime 408939 itsplit 1 acceleration/energy drift too large 5.31131125255454 26.6891083725577 split increased to 2 itime 409617 itsplit 1 Velocities reset to random values, time 81999.80 acceleration/energy drift too large 6.60630620182258 10.4878867662942 split increased to 2 itime 411464 itsplit 1 acceleration/energy drift too large 5.45184442941929 12.1836684769349 split increased to 2 itime 411500 itsplit 1 acceleration/energy drift too large 4.49802478305205 16.6749389559801 split increased to 2 itime 412452 itsplit 1 acceleration/energy drift too large 2.38876176430168 16.6560142798763 split increased to 2 itime 414243 itsplit 1 acceleration/energy drift too large 7.04529849219812 16.3261240936741 split increased to 2 itime 414244 itsplit 1 acceleration/energy drift too large 8.08863020950185 16.5372075140584 split increased to 2 itime 414772 itsplit 1 acceleration/energy drift too large 2.42346890137440 10.9395480461588 split increased to 2 itime 416362 itsplit 1 acceleration/energy drift too large 5.61471500099901 16.4366665797215 split increased to 2 itime 417905 itsplit 1 acceleration/energy drift too large 5.79486989965426 14.4840979963871 split increased to 2 itime 418040 itsplit 1 acceleration/energy drift too large 3.72297878246984 11.6413738687437 split increased to 2 itime 419003 itsplit 1 Velocities reset to random values, time 83999.80 acceleration/energy drift too large 2.92602109555918 10.8500017082320 split increased to 2 itime 420079 itsplit 1 acceleration/energy drift too large 3.03114352899790 12.2362804405950 split increased to 2 itime 420081 itsplit 1 acceleration/energy drift too large 2.35295543370644 11.3124450907815 split increased to 2 itime 420151 itsplit 1 acceleration/energy drift too large 3.50348613860968 10.5467273708566 split increased to 2 itime 420175 itsplit 1 acceleration/energy drift too large 2.82432865426328 10.3113332225141 split increased to 2 itime 420192 itsplit 1 acceleration/energy drift too large 2.70656074693697 10.0456760209242 split increased to 2 itime 421552 itsplit 1 acceleration/energy drift too large 2.46788759077814 10.1116659626759 split increased to 2 itime 421658 itsplit 1 acceleration/energy drift too large 3.67050297705873 10.0962372187293 split increased to 2 itime 426084 itsplit 1 acceleration/energy drift too large 3.97684964995184 10.7591533487442 split increased to 2 itime 426299 itsplit 1 acceleration/energy drift too large 9.25427866291566 38.2844338203228 split increased to 2 itime 426426 itsplit 1 acceleration/energy drift too large 2.68429290102680 10.5141228444183 split increased to 2 itime 429256 itsplit 1 acceleration/energy drift too large 5.47483933213597 25.5454150764071 split increased to 2 itime 429395 itsplit 1 Velocities reset to random values, time 85999.80 acceleration/energy drift too large 5.85310064119882 16.4669841887824 split increased to 2 itime 431219 itsplit 1 acceleration/energy drift too large 6.61629535889058 14.6407177296350 split increased to 2 itime 431325 itsplit 1 acceleration/energy drift too large 4.22037690861979 11.0314101364106 split increased to 2 itime 432636 itsplit 1 acceleration/energy drift too large 6.30258627430140 16.7454931917144 split increased to 2 itime 437710 itsplit 1 acceleration/energy drift too large 4.93028585222448 10.1146828248222 split increased to 2 itime 438488 itsplit 1 Velocities reset to random values, time 87999.80 acceleration/energy drift too large 5.70381729639942 18.3306074432939 split increased to 2 itime 440031 itsplit 1 acceleration/energy drift too large 1.73304160727283 15.2623764747987 split increased to 2 itime 440032 itsplit 1 acceleration/energy drift too large 4.56485756154144 10.3226744059756 split increased to 2 itime 441403 itsplit 1 acceleration/energy drift too large 8.34392273423473 37.6529947252206 split increased to 2 itime 441652 itsplit 1 acceleration/energy drift too large 14.5377310527035 93.8365599058750 split increased to 2 itime 441798 itsplit 1 acceleration/energy drift too large 4.80006721709591 12.1840925755445 split increased to 2 itime 441908 itsplit 1 acceleration/energy drift too large 4.26879957960456 15.0542603059793 split increased to 2 itime 442136 itsplit 1 acceleration/energy drift too large 5.81606763576605 11.3205012944265 split increased to 2 itime 442787 itsplit 1 acceleration/energy drift too large 6.68458225828296 16.0269377752747 split increased to 2 itime 443702 itsplit 1 acceleration/energy drift too large 1.08876571849410 11.3106978689261 split increased to 2 itime 444787 itsplit 1 acceleration/energy drift too large 4.60158225588970 12.8753355128081 split increased to 2 itime 445191 itsplit 1 acceleration/energy drift too large 5.71284368271182 13.0441493668053 split increased to 2 itime 446498 itsplit 1 acceleration/energy drift too large 4.08975449515228 11.1980395520096 split increased to 2 itime 448765 itsplit 1 Velocities reset to random values, time 89999.80 acceleration/energy drift too large 5.51806760767473 10.0389181763390 split increased to 2 itime 451444 itsplit 1 acceleration/energy drift too large 4.89601834431224 15.3498037181972 split increased to 2 itime 451972 itsplit 1 acceleration/energy drift too large 6.23720488219205 17.1851054054325 split increased to 2 itime 452084 itsplit 1 acceleration/energy drift too large 4.58932054602775 18.7977500343322 split increased to 2 itime 452929 itsplit 1 acceleration/energy drift too large 5.56237123733507 12.7913744548320 split increased to 2 itime 453216 itsplit 1 acceleration/energy drift too large 3.58279615868732 15.2959406203168 split increased to 2 itime 453219 itsplit 1 acceleration/energy drift too large 11.1213772478023 46.3841950544220 split increased to 2 itime 453872 itsplit 1 acceleration/energy drift too large 4.13851622806596 10.6780468380809 split increased to 2 itime 454381 itsplit 1 acceleration/energy drift too large 3.74630404792018 10.6581469173462 split increased to 2 itime 454481 itsplit 1 acceleration/energy drift too large 4.82383104561475 17.6019974643713 split increased to 2 itime 459150 itsplit 1 acceleration/energy drift too large 3.45230359857573 23.0707364820223 split increased to 2 itime 459423 itsplit 1 Velocities reset to random values, time 91999.80 acceleration/energy drift too large 7.55651341940125 14.3161472057622 split increased to 2 itime 461291 itsplit 1 acceleration/energy drift too large 2.84539568842633 10.0410781864573 split increased to 2 itime 461328 itsplit 1 acceleration/energy drift too large 5.09560757168631 24.7295693849353 split increased to 2 itime 461748 itsplit 1 acceleration/energy drift too large 8.88064083784093 30.2571500008540 split increased to 2 itime 464140 itsplit 1 acceleration/energy drift too large 13.0478806998572 65.6988585618023 split increased to 2 itime 464242 itsplit 1 acceleration/energy drift too large 5.73682788280344 14.3504756669256 split increased to 2 itime 464954 itsplit 1 acceleration/energy drift too large 7.06956444842371 30.1039942405940 split increased to 2 itime 467521 itsplit 1 acceleration/energy drift too large 3.66467429207180 10.9559110978075 split increased to 2 itime 469986 itsplit 1 Velocities reset to random values, time 93999.80 acceleration/energy drift too large 3.19800585602260 21.7405857986595 split increased to 2 itime 470659 itsplit 1 acceleration/energy drift too large 8.85430114988912 23.2552825825834 split increased to 2 itime 472016 itsplit 1 acceleration/energy drift too large 2.35868460260603 15.3591816065782 split increased to 2 itime 472868 itsplit 1 acceleration/energy drift too large 6.00277478241406 13.0879192096663 split increased to 2 itime 473029 itsplit 1 acceleration/energy drift too large 6.03556984952876 14.4925823131893 split increased to 2 itime 474235 itsplit 1 acceleration/energy drift too large 8.03857879222263 31.3892393963778 split increased to 2 itime 475769 itsplit 1 acceleration/energy drift too large 2.68094275793852 14.4922156138871 split increased to 2 itime 476470 itsplit 1 acceleration/energy drift too large 1.64801565014529 10.9824660838088 split increased to 2 itime 477499 itsplit 1 acceleration/energy drift too large 3.01622375647000 17.5365461156522 split increased to 2 itime 477839 itsplit 1 acceleration/energy drift too large 5.67247664914790 17.1511889192023 split increased to 2 itime 478453 itsplit 1 acceleration/energy drift too large 4.12416409244210 25.2642031131087 split increased to 2 itime 478670 itsplit 1 acceleration/energy drift too large 2.81395930873809 17.9298693833074 split increased to 2 itime 479589 itsplit 1 Velocities reset to random values, time 95999.80 acceleration/energy drift too large 9.71006888965418 43.5334053650288 split increased to 2 itime 482223 itsplit 1 acceleration/energy drift too large 2.35740672815709 12.0451634727567 split increased to 4 itime 482223 itsplit 1 acceleration/energy drift too large 5.74927957329776 12.6579481794377 split increased to 2 itime 484638 itsplit 1 acceleration/energy drift too large 9.78118034494031 28.2828310451464 split increased to 2 itime 484728 itsplit 1 acceleration/energy drift too large 9.68267321371970 42.3593847883843 split increased to 2 itime 485494 itsplit 1 acceleration/energy drift too large 4.42579350401370 10.2725395270998 split increased to 2 itime 485716 itsplit 1 acceleration/energy drift too large 3.18339360769986 10.8570910218073 split increased to 2 itime 485728 itsplit 1 acceleration/energy drift too large 6.44442385760056 18.6106258336047 split increased to 2 itime 486176 itsplit 1 acceleration/energy drift too large 6.51892020255872 32.4813134923197 split increased to 2 itime 486369 itsplit 1 acceleration/energy drift too large 4.22000676048773 13.6083323510623 split increased to 2 itime 488965 itsplit 1 Velocities reset to random values, time 97999.80 acceleration/energy drift too large 11.3922384870131 56.5788223971007 split increased to 2 itime 492841 itsplit 1 acceleration/energy drift too large 8.92256670559727 22.8244283306071 split increased to 2 itime 494693 itsplit 1 acceleration/energy drift too large 2.39202541132213 12.9894383674737 split increased to 2 itime 495760 itsplit 1 acceleration/energy drift too large 7.61856327644377 24.5816129369387 split increased to 2 itime 496465 itsplit 1 acceleration/energy drift too large 6.63742434934600 18.8972686128190 split increased to 2 itime 497485 itsplit 1 acceleration/energy drift too large 4.91149919597901 12.6508427238783 split increased to 2 itime 498339 itsplit 1 acceleration/energy drift too large 8.14744608405261 15.1582373108203 split increased to 2 itime 498340 itsplit 1 Velocities reset to random values, time 99999.80 REMD synchro at 500000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 208.019531250000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.60000 5 ACC 2 260.00000 0.20000 5 ACC 3 270.00000 0.60000 5 ACC 4 280.00000 0.40000 5 ACC 5 290.00000 0.20000 5 ACC 6 300.00000 0.60000 5 ACC 7 310.00000 0.60000 5 ACC 8 320.00000 0.80000 5 ACC 9 330.00000 0.20000 5 ACC 10 340.00000 0.80000 5 ACC 11 350.00000 1.00000 5 ACC 12 360.00000 1.00000 5 ACC 13 370.00000 0.80000 5 ACC 14 380.00000 0.80000 5 ACC 15 390.00000 1.00000 5 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 2.29854593647179 15.8073991672753 split increased to 2 itime 502036 itsplit 1 acceleration/energy drift too large 2.68244123688550 14.3841304167236 split increased to 2 itime 505566 itsplit 1 acceleration/energy drift too large 4.65532954366415 14.4118693418659 split increased to 2 itime 506140 itsplit 1 acceleration/energy drift too large 4.61616847401486 16.0163330007229 split increased to 2 itime 506641 itsplit 1 acceleration/energy drift too large 4.44252398805343 26.3863252590741 split increased to 2 itime 506748 itsplit 1 acceleration/energy drift too large 13.9011689252740 91.4367517490967 split increased to 2 itime 507465 itsplit 1 acceleration/energy drift too large 5.13146849765083 18.2873924962788 split increased to 2 itime 508916 itsplit 1 acceleration/energy drift too large 4.95627043395891 18.0115126956180 split increased to 2 itime 509723 itsplit 1 Velocities reset to random values, time 101999.80 acceleration/energy drift too large 3.84433703809153 22.5672088375248 split increased to 2 itime 510507 itsplit 1 acceleration/energy drift too large 6.53086514334016 18.2161751623721 split increased to 2 itime 511824 itsplit 1 acceleration/energy drift too large 7.48775850056174 13.2996337620537 split increased to 2 itime 511999 itsplit 1 acceleration/energy drift too large 4.83672405247937 12.3172285924762 split increased to 2 itime 512064 itsplit 1 acceleration/energy drift too large 2.01039213881941 10.5616899804902 split increased to 2 itime 513320 itsplit 1 acceleration/energy drift too large 5.69768130593826 11.7203499283889 split increased to 2 itime 513345 itsplit 1 acceleration/energy drift too large 10.4388962180242 17.0499232887529 split increased to 2 itime 515387 itsplit 1 acceleration/energy drift too large 2.00605906306598 11.2345656324404 split increased to 2 itime 518083 itsplit 1 acceleration/energy drift too large 5.22358263004173 10.3120136805115 split increased to 2 itime 518914 itsplit 1 acceleration/energy drift too large 7.04738263776422 25.8308135932592 split increased to 2 itime 519452 itsplit 1 acceleration/energy drift too large 6.19172046198573 18.5340625898011 split increased to 2 itime 519610 itsplit 1 Velocities reset to random values, time 103999.80 acceleration/energy drift too large 9.15583984836490 40.7986540351518 split increased to 2 itime 520138 itsplit 1 acceleration/energy drift too large 6.11449440120927 21.9391804943868 split increased to 2 itime 520740 itsplit 1 acceleration/energy drift too large 6.63329310400782 10.7404114349471 split increased to 2 itime 522426 itsplit 1 acceleration/energy drift too large 4.54392573270688 20.3173990323092 split increased to 2 itime 522875 itsplit 1 acceleration/energy drift too large 4.32796781107870 12.5181272050320 split increased to 2 itime 523912 itsplit 1 acceleration/energy drift too large 2.86690969790619 17.3250199877835 split increased to 2 itime 524531 itsplit 1 acceleration/energy drift too large 2.66042351249967 17.4602906145521 split increased to 2 itime 524635 itsplit 1 acceleration/energy drift too large 3.03376260683306 12.1273042308087 split increased to 2 itime 524866 itsplit 1 acceleration/energy drift too large 15.5665566425656 92.1298350872707 split increased to 2 itime 525065 itsplit 1 acceleration/energy drift too large 3.80566670085703 22.6288017754922 split increased to 4 itime 525065 itsplit 2 acceleration/energy drift too large 3.21188065043649 24.1923887637083 split increased to 2 itime 525241 itsplit 1 acceleration/energy drift too large 5.33488332081674 23.3004088071154 split increased to 2 itime 525341 itsplit 1 acceleration/energy drift too large 7.76754853743968 16.6916320522963 split increased to 2 itime 525908 itsplit 1 acceleration/energy drift too large 3.51661705443787 15.3784899372868 split increased to 2 itime 526521 itsplit 1 acceleration/energy drift too large 2.73003779070210 13.3923824299512 split increased to 2 itime 526523 itsplit 1 acceleration/energy drift too large 6.12758198296207 10.0770873123538 split increased to 2 itime 526549 itsplit 1 acceleration/energy drift too large 5.83522560849220 17.7403573889444 split increased to 2 itime 527116 itsplit 1 acceleration/energy drift too large 2.21808198084933 12.4536597915259 split increased to 2 itime 527830 itsplit 1 acceleration/energy drift too large 3.54022489694818 19.2599963082361 split increased to 2 itime 527909 itsplit 1 acceleration/energy drift too large 4.06285054297691 19.1489856324852 split increased to 2 itime 528239 itsplit 1 acceleration/energy drift too large 2.85156090899884 10.6591170184129 split increased to 2 itime 528276 itsplit 1 acceleration/energy drift too large 13.3122186917888 58.2408829202785 split increased to 2 itime 528541 itsplit 1 acceleration/energy drift too large 7.79023291509361 31.1485033964163 split increased to 2 itime 529199 itsplit 1 Velocities reset to random values, time 105999.80 acceleration/energy drift too large 6.59343638359191 16.0513201315544 split increased to 2 itime 530268 itsplit 1 acceleration/energy drift too large 8.85202539207420 44.5376898943888 split increased to 2 itime 530291 itsplit 1 acceleration/energy drift too large 4.81385816112243 10.6340948695958 split increased to 2 itime 530811 itsplit 1 acceleration/energy drift too large 9.06408743292701 25.8810638485329 split increased to 2 itime 532658 itsplit 1 acceleration/energy drift too large 5.02182857275473 13.2090626658142 split increased to 2 itime 534174 itsplit 1 acceleration/energy drift too large 5.25592004135374 14.6332175954952 split increased to 2 itime 534685 itsplit 1 acceleration/energy drift too large 5.94402458606601 15.8103851457932 split increased to 2 itime 534892 itsplit 1 acceleration/energy drift too large 6.48915610908048 20.0008050779865 split increased to 2 itime 536365 itsplit 1 acceleration/energy drift too large 4.30127268318257 12.1895806718313 split increased to 2 itime 537042 itsplit 1 acceleration/energy drift too large 5.48928458328062 36.5066510782668 split increased to 2 itime 537205 itsplit 1 acceleration/energy drift too large 2.91571466978629 13.4079047611202 split increased to 2 itime 537533 itsplit 1 acceleration/energy drift too large 5.39977600716001 15.2279870706319 split increased to 2 itime 537539 itsplit 1 acceleration/energy drift too large 2.79465510892675 16.6651450561997 split increased to 2 itime 537798 itsplit 1 acceleration/energy drift too large 2.79938696306419 21.4801998874201 split increased to 2 itime 538120 itsplit 1 acceleration/energy drift too large 3.75652088495072 21.9522487755563 split increased to 2 itime 539655 itsplit 1 Velocities reset to random values, time 107999.80 acceleration/energy drift too large 4.69218036690820 25.9261383152055 split increased to 2 itime 540378 itsplit 1 acceleration/energy drift too large 3.27370905349800 14.7554083915639 split increased to 2 itime 540379 itsplit 1 acceleration/energy drift too large 2.87479692619505 10.3031639317353 split increased to 2 itime 540693 itsplit 1 acceleration/energy drift too large 7.45087913017497 16.8838572606227 split increased to 2 itime 540903 itsplit 1 acceleration/energy drift too large 9.13934273600370 14.5424832901503 split increased to 2 itime 541586 itsplit 1 acceleration/energy drift too large 3.28878330811168 14.0668966944636 split increased to 2 itime 543429 itsplit 1 acceleration/energy drift too large 7.10176764303912 24.9810693167586 split increased to 2 itime 543553 itsplit 1 acceleration/energy drift too large 3.67518507545133 15.7115257943942 split increased to 2 itime 545570 itsplit 1 acceleration/energy drift too large 1.82763923355613 10.6430662085738 split increased to 2 itime 547010 itsplit 1 acceleration/energy drift too large 6.79709874604756 14.5338016910421 split increased to 2 itime 547780 itsplit 1 acceleration/energy drift too large 8.66740940004443 46.2577262639354 split increased to 2 itime 548806 itsplit 1 Velocities reset to random values, time 109999.80 acceleration/energy drift too large 6.98031515830752 16.3681412044044 split increased to 2 itime 550805 itsplit 1 acceleration/energy drift too large 5.56466717964789 10.6893576160746 split increased to 2 itime 551560 itsplit 1 acceleration/energy drift too large 8.66722800102975 34.4091533001656 split increased to 2 itime 552626 itsplit 1 acceleration/energy drift too large 5.95206494199864 11.2952160044880 split increased to 2 itime 553204 itsplit 1 acceleration/energy drift too large 2.35136563570144 13.2945253411659 split increased to 2 itime 554126 itsplit 1 acceleration/energy drift too large 11.9223534725259 79.4676007348885 split increased to 2 itime 555534 itsplit 1 acceleration/energy drift too large 2.67477582364081 16.0805512160547 split increased to 2 itime 555712 itsplit 1 acceleration/energy drift too large 3.05331615230430 21.6011469271110 split increased to 2 itime 557780 itsplit 1 acceleration/energy drift too large 1.90693733319519 16.6227389467311 split increased to 2 itime 557888 itsplit 1 acceleration/energy drift too large 4.68712896029507 23.3016288899550 split increased to 2 itime 557889 itsplit 1 acceleration/energy drift too large 5.97999828190783 15.6192571238231 split increased to 2 itime 558809 itsplit 1 acceleration/energy drift too large 2.96730456950088 15.6387284064022 split increased to 4 itime 558809 itsplit 1 acceleration/energy drift too large 4.59198521960932 13.7940417166715 split increased to 2 itime 559360 itsplit 1 Velocities reset to random values, time 111999.80 acceleration/energy drift too large 2.35422885529428 12.3844122229284 split increased to 2 itime 560597 itsplit 1 acceleration/energy drift too large 2.07645355591264 12.2378076716551 split increased to 2 itime 561389 itsplit 1 acceleration/energy drift too large 2.05634760347692 15.0578788967549 split increased to 2 itime 561773 itsplit 1 acceleration/energy drift too large 1.42048036885650 13.9729052444533 split increased to 2 itime 561774 itsplit 1 acceleration/energy drift too large 8.48943980437466 32.9077199343050 split increased to 2 itime 562016 itsplit 1 acceleration/energy drift too large 5.30527770550581 17.7444499326357 split increased to 2 itime 562083 itsplit 1 acceleration/energy drift too large 2.88916388335188 17.6869812212281 split increased to 2 itime 562216 itsplit 1 acceleration/energy drift too large 3.59941094123962 16.1052811475477 split increased to 2 itime 562866 itsplit 1 acceleration/energy drift too large 2.39924592935212 13.1506650427648 split increased to 2 itime 563401 itsplit 1 acceleration/energy drift too large 4.58747319947896 10.8645422531091 split increased to 2 itime 567695 itsplit 1 acceleration/energy drift too large 5.17856857583628 15.5385825169482 split increased to 2 itime 567770 itsplit 1 acceleration/energy drift too large 2.62603418418936 13.2701379553715 split increased to 2 itime 569146 itsplit 1 acceleration/energy drift too large 5.76454091570550 17.5633387139892 split increased to 2 itime 569961 itsplit 1 Velocities reset to random values, time 113999.80 acceleration/energy drift too large 3.12444653347003 23.0348432841966 split increased to 2 itime 570383 itsplit 1 acceleration/energy drift too large 5.57240800016863 14.3438953539638 split increased to 2 itime 571543 itsplit 1 acceleration/energy drift too large 6.07292006609762 11.0777211419461 split increased to 2 itime 573381 itsplit 1 acceleration/energy drift too large 2.28093411665101 10.4660672106310 split increased to 2 itime 574212 itsplit 1 acceleration/energy drift too large 6.53241140843577 19.1558542404852 split increased to 2 itime 576438 itsplit 1 acceleration/energy drift too large 5.68789008951812 14.0658460157882 split increased to 2 itime 577705 itsplit 1 acceleration/energy drift too large 8.20097815367452 36.8902960307492 split increased to 2 itime 578473 itsplit 1 acceleration/energy drift too large 1.51425958160191 13.1804138702093 split increased to 2 itime 578545 itsplit 1 acceleration/energy drift too large 5.37370806534808 14.3785070914200 split increased to 2 itime 579708 itsplit 1 Velocities reset to random values, time 115999.80 acceleration/energy drift too large 6.96646248262088 12.8563205428295 split increased to 2 itime 580371 itsplit 1 acceleration/energy drift too large 8.54330576346264 32.4804116759017 split increased to 2 itime 580466 itsplit 1 acceleration/energy drift too large 2.69589584217436 15.2144147449625 split increased to 2 itime 584088 itsplit 1 acceleration/energy drift too large 2.30350853608901 12.3126092757199 split increased to 2 itime 584625 itsplit 1 acceleration/energy drift too large 4.01504169354178 12.2130902509090 split increased to 2 itime 588313 itsplit 1 acceleration/energy drift too large 4.38807970078082 20.6770918114537 split increased to 2 itime 589944 itsplit 1 Velocities reset to random values, time 117999.80 acceleration/energy drift too large 6.71897035978137 28.4205738302086 split increased to 2 itime 592709 itsplit 1 acceleration/energy drift too large 1.49105938446176 13.6849763065613 split increased to 2 itime 593951 itsplit 1 acceleration/energy drift too large 4.87540020038454 10.5344347514523 split increased to 2 itime 595391 itsplit 1 acceleration/energy drift too large 6.37401459263186 16.5042090427831 split increased to 2 itime 595734 itsplit 1 acceleration/energy drift too large 14.1035717005955 75.1750417367117 split increased to 2 itime 596405 itsplit 1 acceleration/energy drift too large 2.89892918912561 13.0401003630253 split increased to 4 itime 596405 itsplit 1 acceleration/energy drift too large 4.84936774104886 12.7318493527923 split increased to 2 itime 597704 itsplit 1 acceleration/energy drift too large 8.60165584802023 29.0098303557514 split increased to 2 itime 598337 itsplit 1 acceleration/energy drift too large 9.63496183633879 53.3706950189951 split increased to 2 itime 599676 itsplit 1 Velocities reset to random values, time 119999.80 REMD synchro at 600000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 249.179687500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.50000 6 ACC 2 260.00000 0.33333 6 ACC 3 270.00000 0.50000 6 ACC 4 280.00000 0.33333 6 ACC 5 290.00000 0.33333 6 ACC 6 300.00000 0.50000 6 ACC 7 310.00000 0.66667 6 ACC 8 320.00000 0.83333 6 ACC 9 330.00000 0.16667 6 ACC 10 340.00000 0.83333 6 ACC 11 350.00000 0.83333 6 ACC 12 360.00000 1.00000 6 ACC 13 370.00000 0.83333 6 ACC 14 380.00000 0.83333 6 ACC 15 390.00000 1.00000 6 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 6.41276825986567 26.4277149156826 split increased to 2 itime 600320 itsplit 1 acceleration/energy drift too large 10.6976883010763 48.1606203208920 split increased to 2 itime 600549 itsplit 1 acceleration/energy drift too large 10.8196055611741 56.1981159295086 split increased to 2 itime 603701 itsplit 1 acceleration/energy drift too large 2.47053510387990 12.7641193818717 split increased to 4 itime 603701 itsplit 2 acceleration/energy drift too large 2.62581509429762 14.1146687101652 split increased to 2 itime 606711 itsplit 1 acceleration/energy drift too large 5.94218665276763 15.5938481698655 split increased to 2 itime 606928 itsplit 1 acceleration/energy drift too large 7.58908302344115 17.1372827036672 split increased to 2 itime 607182 itsplit 1 acceleration/energy drift too large 4.15460812778985 10.4130263845320 split increased to 2 itime 607213 itsplit 1 acceleration/energy drift too large 4.84809355797531 16.9150687006580 split increased to 2 itime 607587 itsplit 1 Velocities reset to random values, time 121999.80 acceleration/energy drift too large 2.44061536562066 11.9723875473272 split increased to 2 itime 610202 itsplit 1 acceleration/energy drift too large 2.57954359429579 17.5213648292393 split increased to 2 itime 610786 itsplit 1 acceleration/energy drift too large 8.38530834060213 29.9543411984409 split increased to 2 itime 611185 itsplit 1 acceleration/energy drift too large 10.0919946306030 43.4888860857781 split increased to 2 itime 619815 itsplit 1 Velocities reset to random values, time 123999.80 acceleration/energy drift too large 6.18684650279322 15.9608751784289 split increased to 2 itime 621503 itsplit 1 acceleration/energy drift too large 5.75769098249470 10.0874691808690 split increased to 2 itime 622543 itsplit 1 acceleration/energy drift too large 2.66221614418340 14.7231648874483 split increased to 2 itime 622641 itsplit 1 acceleration/energy drift too large 4.96613819252275 13.8013680922376 split increased to 2 itime 628928 itsplit 1 acceleration/energy drift too large 3.83242761843283 10.8665466335966 split increased to 2 itime 629902 itsplit 1 Velocities reset to random values, time 125999.80 acceleration/energy drift too large 2.72691050792927 11.0984258664679 split increased to 2 itime 630973 itsplit 1 acceleration/energy drift too large 4.97156017872708 10.2480597569472 split increased to 2 itime 634308 itsplit 1 acceleration/energy drift too large 4.03284780170917 10.1000116361740 split increased to 2 itime 638393 itsplit 1 acceleration/energy drift too large 4.89500499984303 11.9759679367495 split increased to 2 itime 639196 itsplit 1 Velocities reset to random values, time 127999.80 acceleration/energy drift too large 3.06989545426596 10.4965501986433 split increased to 2 itime 640824 itsplit 1 acceleration/energy drift too large 3.17295956605742 18.4466342827992 split increased to 2 itime 641621 itsplit 1 acceleration/energy drift too large 5.06746929650148 15.7128075882309 split increased to 2 itime 642969 itsplit 1 acceleration/energy drift too large 2.18317934469786 14.6312354513596 split increased to 2 itime 643206 itsplit 1 acceleration/energy drift too large 4.37995501256237 24.2084004236204 split increased to 2 itime 644581 itsplit 1 acceleration/energy drift too large 3.44001208407200 25.3830960573422 split increased to 2 itime 648060 itsplit 1 acceleration/energy drift too large 7.16657364223353 27.6746915333814 split increased to 2 itime 648427 itsplit 1 acceleration/energy drift too large 5.84896942754945 25.2359015418186 split increased to 2 itime 648495 itsplit 1 Velocities reset to random values, time 129999.80 acceleration/energy drift too large 3.78643276963843 10.2963640236438 split increased to 2 itime 652879 itsplit 1 acceleration/energy drift too large 5.64049113636900 11.1603554186969 split increased to 2 itime 654040 itsplit 1 acceleration/energy drift too large 5.57056954492371 18.6329322859279 split increased to 2 itime 654109 itsplit 1 acceleration/energy drift too large 5.35294542117865 17.6212195519249 split increased to 2 itime 654569 itsplit 1 acceleration/energy drift too large 7.73546474668400 38.0023103411554 split increased to 2 itime 656639 itsplit 1 acceleration/energy drift too large 5.56535716970280 18.8421516008909 split increased to 2 itime 656650 itsplit 1 acceleration/energy drift too large 8.27897556634581 28.9498553585017 split increased to 2 itime 659113 itsplit 1 acceleration/energy drift too large 7.00380638501306 13.8385729146048 split increased to 2 itime 659114 itsplit 1 Velocities reset to random values, time 131999.80 acceleration/energy drift too large 9.04740683117041 37.3340509655439 split increased to 2 itime 662205 itsplit 1 acceleration/energy drift too large 2.28466638719765 10.9504007097213 split increased to 2 itime 663404 itsplit 1 acceleration/energy drift too large 3.49268168947069 22.4337466261792 split increased to 2 itime 669065 itsplit 1 acceleration/energy drift too large 4.74677145548803 10.0206669110923 split increased to 2 itime 669107 itsplit 1 Velocities reset to random values, time 133999.80 acceleration/energy drift too large 8.63670211951346 31.6414303188186 split increased to 2 itime 670188 itsplit 1 acceleration/energy drift too large 3.06371394467724 13.1372365211317 split increased to 2 itime 673766 itsplit 1 acceleration/energy drift too large 2.23576210479992 13.9040788015118 split increased to 2 itime 675621 itsplit 1 acceleration/energy drift too large 2.99087055932100 26.2529026820693 split increased to 2 itime 679290 itsplit 1 Velocities reset to random values, time 135999.80 acceleration/energy drift too large 4.09557984425410 13.9330473295296 split increased to 2 itime 681179 itsplit 1 acceleration/energy drift too large 1.91622118208430 11.1703559507126 split increased to 2 itime 681446 itsplit 1 acceleration/energy drift too large 4.57705061173539 14.3664376808430 split increased to 2 itime 683924 itsplit 1 acceleration/energy drift too large 1.97249654562396 11.7923083838066 split increased to 2 itime 684384 itsplit 1 acceleration/energy drift too large 8.12680825839594 28.9666812627199 split increased to 2 itime 686146 itsplit 1 acceleration/energy drift too large 2.55427706453296 12.6494709608410 split increased to 2 itime 687873 itsplit 1 Velocities reset to random values, time 137999.80 acceleration/energy drift too large 6.94426503016089 15.8636716111209 split increased to 2 itime 694392 itsplit 1 acceleration/energy drift too large 1.96500965362388 10.0876678873697 split increased to 2 itime 694453 itsplit 1 acceleration/energy drift too large 6.23971174452310 25.9235606230153 split increased to 2 itime 695525 itsplit 1 acceleration/energy drift too large 3.08163056884440 10.4342316046758 split increased to 2 itime 695538 itsplit 1 acceleration/energy drift too large 2.85200186719036 18.5322970868536 split increased to 2 itime 696398 itsplit 1 acceleration/energy drift too large 4.24654882251796 11.4185391289499 split increased to 2 itime 696636 itsplit 1 acceleration/energy drift too large 4.73215626921589 10.2289063105993 split increased to 2 itime 697462 itsplit 1 acceleration/energy drift too large 1.78165399756171 13.6183408477237 split increased to 2 itime 697687 itsplit 1 acceleration/energy drift too large 4.28691596829781 13.3737144603561 split increased to 2 itime 699027 itsplit 1 Velocities reset to random values, time 139999.80 REMD synchro at 700000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 290.355468750000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.42857 7 ACC 2 260.00000 0.28571 7 ACC 3 270.00000 0.42857 7 ACC 4 280.00000 0.28571 7 ACC 5 290.00000 0.42857 7 ACC 6 300.00000 0.57143 7 ACC 7 310.00000 0.71429 7 ACC 8 320.00000 0.71429 7 ACC 9 330.00000 0.14286 7 ACC 10 340.00000 0.85714 7 ACC 11 350.00000 0.85714 7 ACC 12 360.00000 1.00000 7 ACC 13 370.00000 0.85714 7 ACC 14 380.00000 0.71429 7 ACC 15 390.00000 1.00000 7 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 3.93472960083245 11.2063367947762 split increased to 2 itime 700377 itsplit 1 acceleration/energy drift too large 4.34428093560174 11.5481687411087 split increased to 2 itime 701134 itsplit 1 acceleration/energy drift too large 5.82641569686656 17.5363966801220 split increased to 2 itime 701580 itsplit 1 acceleration/energy drift too large 4.74069265554034 12.5834635520145 split increased to 2 itime 702405 itsplit 1 acceleration/energy drift too large 7.48848976579949 17.8288178141337 split increased to 2 itime 703489 itsplit 1 acceleration/energy drift too large 2.73600511314082 12.6577490393069 split increased to 2 itime 705695 itsplit 1 acceleration/energy drift too large 3.65119124475916 28.8921547736879 split increased to 2 itime 705807 itsplit 1 acceleration/energy drift too large 4.98157476772346 23.0666844208626 split increased to 2 itime 706670 itsplit 1 acceleration/energy drift too large 2.90355209805173 19.9868379888575 split increased to 2 itime 709441 itsplit 1 acceleration/energy drift too large 6.34791227156518 13.6682906605570 split increased to 2 itime 709710 itsplit 1 acceleration/energy drift too large 8.50503282573082 14.4688770915652 split increased to 2 itime 709952 itsplit 1 acceleration/energy drift too large 7.05888230745372 15.5270078331849 split increased to 2 itime 709983 itsplit 1 acceleration/energy drift too large 4.33375557263005 11.6208763934395 split increased to 2 itime 709985 itsplit 1 acceleration/energy drift too large 8.77636154693241 16.6451507405149 split increased to 2 itime 709995 itsplit 1 Velocities reset to random values, time 141999.80 acceleration/energy drift too large 5.29487453182966 15.2837475649310 split increased to 2 itime 711927 itsplit 1 acceleration/energy drift too large 1.61408951237361 11.8179425920718 split increased to 2 itime 713638 itsplit 1 acceleration/energy drift too large 6.53144087097745 18.2881450731301 split increased to 2 itime 715625 itsplit 1 acceleration/energy drift too large 4.98297102709200 12.3967526538540 split increased to 2 itime 715885 itsplit 1 acceleration/energy drift too large 6.61458692229760 25.0642180809315 split increased to 2 itime 717707 itsplit 1 acceleration/energy drift too large 7.88661909821306 18.9512365014740 split increased to 2 itime 719072 itsplit 1 acceleration/energy drift too large 2.96965421226421 11.6573800263961 split increased to 2 itime 719847 itsplit 1 Velocities reset to random values, time 143999.80 acceleration/energy drift too large 5.32646839703920 13.5606256341661 split increased to 2 itime 721620 itsplit 1 acceleration/energy drift too large 6.29605706141192 19.3975354963952 split increased to 2 itime 725117 itsplit 1 acceleration/energy drift too large 6.87534575421433 14.2132924198026 split increased to 2 itime 725199 itsplit 1 acceleration/energy drift too large 7.93503479211159 10.1457532084715 split increased to 2 itime 726782 itsplit 1 acceleration/energy drift too large 5.73106854706756 11.9473961093287 split increased to 2 itime 727155 itsplit 1 acceleration/energy drift too large 5.86881620959184 16.2956370169348 split increased to 2 itime 727783 itsplit 1 Velocities reset to random values, time 145999.80 acceleration/energy drift too large 5.68155995086396 12.8716171152305 split increased to 2 itime 733764 itsplit 1 acceleration/energy drift too large 5.89637655810470 22.4585358032075 split increased to 2 itime 734317 itsplit 1 acceleration/energy drift too large 4.38946697000217 13.2992698589204 split increased to 2 itime 735481 itsplit 1 acceleration/energy drift too large 2.54784871949555 17.4560434088089 split increased to 2 itime 735610 itsplit 1 acceleration/energy drift too large 7.75177241787974 25.5505449219941 split increased to 2 itime 735611 itsplit 1 Velocities reset to random values, time 147999.80 acceleration/energy drift too large 7.72491739431766 35.0724632154724 split increased to 2 itime 740185 itsplit 1 acceleration/energy drift too large 2.77675944803162 17.4632744496337 split increased to 2 itime 743430 itsplit 1 acceleration/energy drift too large 2.71439396112492 12.0497533900353 split increased to 2 itime 743461 itsplit 1 acceleration/energy drift too large 4.33665903249174 10.0862823369909 split increased to 2 itime 743482 itsplit 1 acceleration/energy drift too large 2.18579483653158 18.0426516663185 split increased to 2 itime 744188 itsplit 1 acceleration/energy drift too large 8.43338489883138 48.6453076961397 split increased to 2 itime 744649 itsplit 1 acceleration/energy drift too large 6.60414762543752 18.8221701651620 split increased to 2 itime 744960 itsplit 1 acceleration/energy drift too large 6.82388857970415 16.7034708258202 split increased to 2 itime 747389 itsplit 1 acceleration/energy drift too large 4.24577791377603 11.7151816091767 split increased to 2 itime 748125 itsplit 1 Velocities reset to random values, time 149999.80 acceleration/energy drift too large 14.2580341642123 68.0425850143622 split increased to 2 itime 750036 itsplit 1 acceleration/energy drift too large 1.37734718709133 12.3715433735723 split increased to 2 itime 750098 itsplit 1 acceleration/energy drift too large 2.14819944339201 19.0503035730486 split increased to 2 itime 751906 itsplit 1 acceleration/energy drift too large 5.83489678404588 17.2629224217329 split increased to 2 itime 752662 itsplit 1 acceleration/energy drift too large 2.23243631458889 10.8104764541568 split increased to 2 itime 753797 itsplit 1 acceleration/energy drift too large 5.09947780824544 13.4010978902820 split increased to 2 itime 754466 itsplit 1 acceleration/energy drift too large 5.07879120725615 12.2359838318543 split increased to 2 itime 755875 itsplit 1 acceleration/energy drift too large 8.95906921437676 34.9324559384845 split increased to 2 itime 756505 itsplit 1 acceleration/energy drift too large 3.92969734770630 13.2801363309280 split increased to 2 itime 757695 itsplit 1 acceleration/energy drift too large 12.1286059623756 69.3661231273822 split increased to 2 itime 758473 itsplit 1 Velocities reset to random values, time 151999.80 acceleration/energy drift too large 2.38956194335038 13.4824251234111 split increased to 2 itime 761283 itsplit 1 acceleration/energy drift too large 6.71335589701264 29.9995440804558 split increased to 2 itime 761313 itsplit 1 acceleration/energy drift too large 2.60381034694572 19.8174050912151 split increased to 2 itime 761367 itsplit 1 acceleration/energy drift too large 5.35912210985763 11.5704300826650 split increased to 2 itime 761377 itsplit 1 acceleration/energy drift too large 7.02612688452159 24.2981219904154 split increased to 2 itime 761640 itsplit 1 acceleration/energy drift too large 3.30210232429247 21.0520994855872 split increased to 2 itime 762305 itsplit 1 acceleration/energy drift too large 5.70974440002933 12.6434879020145 split increased to 2 itime 765075 itsplit 1 acceleration/energy drift too large 2.91805930866349 10.2705170089242 split increased to 2 itime 766754 itsplit 1 acceleration/energy drift too large 3.87827711722365 10.3833855869453 split increased to 2 itime 768017 itsplit 1 Velocities reset to random values, time 153999.80 acceleration/energy drift too large 7.23304735491319 19.5503566674271 split increased to 2 itime 777319 itsplit 1 acceleration/energy drift too large 7.49808799816246 17.5046224532120 split increased to 2 itime 778011 itsplit 1 acceleration/energy drift too large 5.42546312700277 22.2799165999441 split increased to 2 itime 778696 itsplit 1 acceleration/energy drift too large 5.29167669695716 17.9690397516625 split increased to 2 itime 778773 itsplit 1 Velocities reset to random values, time 155999.80 acceleration/energy drift too large 3.80278396587570 10.2057167982440 split increased to 2 itime 780340 itsplit 1 acceleration/energy drift too large 5.77447244578019 17.7661299519136 split increased to 2 itime 781365 itsplit 1 acceleration/energy drift too large 7.31269052253176 19.7831445138354 split increased to 2 itime 781492 itsplit 1 acceleration/energy drift too large 4.31697423507348 11.9400262614120 split increased to 2 itime 781824 itsplit 1 acceleration/energy drift too large 0.347356432252640 10.1932673423635 split increased to 2 itime 781825 itsplit 1 acceleration/energy drift too large 5.14786144935377 11.0889243004452 split increased to 2 itime 783548 itsplit 1 acceleration/energy drift too large 2.41326108064900 11.8803050399384 split increased to 4 itime 783548 itsplit 1 acceleration/energy drift too large 7.38892019473086 25.3696073905825 split increased to 2 itime 784069 itsplit 1 acceleration/energy drift too large 3.45160411183108 12.3357234331473 split increased to 2 itime 786092 itsplit 1 acceleration/energy drift too large 4.44535111718529 20.2183669461845 split increased to 2 itime 786385 itsplit 1 acceleration/energy drift too large 5.96001230229975 26.7635877251907 split increased to 2 itime 787503 itsplit 1 Velocities reset to random values, time 157999.80 acceleration/energy drift too large 5.23548359761978 17.9114640456567 split increased to 2 itime 790651 itsplit 1 acceleration/energy drift too large 5.19874131998921 20.8276389678619 split increased to 2 itime 791576 itsplit 1 acceleration/energy drift too large 2.27027156472139 14.2373773395271 split increased to 2 itime 791720 itsplit 1 acceleration/energy drift too large 4.21481357532670 10.5182673748253 split increased to 2 itime 792410 itsplit 1 acceleration/energy drift too large 9.62747663514687 33.2828624009179 split increased to 2 itime 793407 itsplit 1 acceleration/energy drift too large 6.08595268147392 17.2183956122480 split increased to 2 itime 793762 itsplit 1 acceleration/energy drift too large 2.33187635002060 17.2973581161712 split increased to 2 itime 793846 itsplit 1 acceleration/energy drift too large 3.76374231425319 11.0863475859656 split increased to 2 itime 797548 itsplit 1 Velocities reset to random values, time 159999.80 REMD synchro at 800000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 331.621093750000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.50000 8 ACC 2 260.00000 0.25000 8 ACC 3 270.00000 0.37500 8 ACC 4 280.00000 0.25000 8 ACC 5 290.00000 0.37500 8 ACC 6 300.00000 0.62500 8 ACC 7 310.00000 0.75000 8 ACC 8 320.00000 0.75000 8 ACC 9 330.00000 0.25000 8 ACC 10 340.00000 0.87500 8 ACC 11 350.00000 0.75000 8 ACC 12 360.00000 0.87500 8 ACC 13 370.00000 0.87500 8 ACC 14 380.00000 0.75000 8 ACC 15 390.00000 1.00000 8 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.08408958740091 12.4488236775417 split increased to 2 itime 800440 itsplit 1 acceleration/energy drift too large 3.12351915924261 11.5479193458302 split increased to 2 itime 801256 itsplit 1 acceleration/energy drift too large 4.76765323789805 13.7971758966707 split increased to 2 itime 802194 itsplit 1 acceleration/energy drift too large 7.19336682379580 16.4374505373611 split increased to 2 itime 805507 itsplit 1 acceleration/energy drift too large 4.20944490114535 12.6537934545908 split increased to 2 itime 805689 itsplit 1 acceleration/energy drift too large 3.45858800382427 10.2880432515098 split increased to 2 itime 806028 itsplit 1 acceleration/energy drift too large 5.66476398431336 15.1302639260121 split increased to 2 itime 808305 itsplit 1 Velocities reset to random values, time 161999.80 acceleration/energy drift too large 6.47200256263873 28.7184629958246 split increased to 2 itime 811039 itsplit 1 acceleration/energy drift too large 2.44388243700491 10.5618779643494 split increased to 2 itime 811771 itsplit 1 acceleration/energy drift too large 5.08529166998655 24.3663441062480 split increased to 2 itime 813193 itsplit 1 acceleration/energy drift too large 7.33571159855923 35.3725925031465 split increased to 2 itime 814982 itsplit 1 acceleration/energy drift too large 7.68404272134721 30.3237702470528 split increased to 2 itime 816982 itsplit 1 acceleration/energy drift too large 5.10313454590048 17.4921742589240 split increased to 2 itime 818234 itsplit 1 acceleration/energy drift too large 7.98675736437558 30.5755774648578 split increased to 2 itime 819621 itsplit 1 Velocities reset to random values, time 163999.80 acceleration/energy drift too large 4.78054324272918 11.1824332632478 split increased to 2 itime 820402 itsplit 1 acceleration/energy drift too large 3.26038963959499 20.2185218874292 split increased to 2 itime 823803 itsplit 1 acceleration/energy drift too large 5.82700272401535 22.2969032965753 split increased to 2 itime 829456 itsplit 1 Velocities reset to random values, time 165999.80 acceleration/energy drift too large 4.33818208044453 15.7830111180855 split increased to 2 itime 830418 itsplit 1 Velocities reset to random values, time 167999.80 acceleration/energy drift too large 9.41834978888285 39.7753471470065 split increased to 2 itime 840511 itsplit 1 acceleration/energy drift too large 5.54357869442185 13.7753319393231 split increased to 2 itime 844045 itsplit 1 acceleration/energy drift too large 8.78253291842823 37.1617187185735 split increased to 2 itime 844750 itsplit 1 acceleration/energy drift too large 7.71858191080219 23.5136351225193 split increased to 2 itime 846405 itsplit 1 acceleration/energy drift too large 4.43034239515480 11.7919290417298 split increased to 2 itime 847840 itsplit 1 acceleration/energy drift too large 8.87599084665895 21.5493505821429 split increased to 2 itime 848352 itsplit 1 Velocities reset to random values, time 169999.80 acceleration/energy drift too large 8.43703375440349 26.1111376703467 split increased to 2 itime 850260 itsplit 1 acceleration/energy drift too large 2.41637898959447 11.9496115966891 split increased to 4 itime 850260 itsplit 1 acceleration/energy drift too large 3.65410582160430 28.9337075120477 split increased to 2 itime 857936 itsplit 1 acceleration/energy drift too large 6.38002562341255 20.5163193214104 split increased to 2 itime 857970 itsplit 1 acceleration/energy drift too large 3.03941011527822 12.5754059523026 split increased to 2 itime 858903 itsplit 1 Velocities reset to random values, time 171999.80 acceleration/energy drift too large 5.09869595999513 17.2023674029247 split increased to 2 itime 861988 itsplit 1 acceleration/energy drift too large 3.16529716885340 22.3504973180927 split increased to 2 itime 863263 itsplit 1 acceleration/energy drift too large 3.94815827368737 20.9389938660938 split increased to 2 itime 868128 itsplit 1 acceleration/energy drift too large 2.82813693077582 10.0201144432299 split increased to 2 itime 868161 itsplit 1 acceleration/energy drift too large 2.97370644372922 14.7588956752508 split increased to 2 itime 868183 itsplit 1 acceleration/energy drift too large 3.96390719236278 15.7313795279113 split increased to 2 itime 868491 itsplit 1 acceleration/energy drift too large 4.49057827341746 12.2101803942524 split increased to 2 itime 868802 itsplit 1 acceleration/energy drift too large 4.62268156797011 20.3048498331502 split increased to 2 itime 868857 itsplit 1 acceleration/energy drift too large 2.82758781325957 10.2157271990151 split increased to 2 itime 868908 itsplit 1 acceleration/energy drift too large 6.13313732025728 27.7441966522601 split increased to 2 itime 869179 itsplit 1 acceleration/energy drift too large 3.97648386870646 23.2118831220007 split increased to 2 itime 869465 itsplit 1 Velocities reset to random values, time 173999.80 acceleration/energy drift too large 3.95967950728212 12.1340881954239 split increased to 2 itime 871300 itsplit 1 acceleration/energy drift too large 6.84088379366927 13.5684652273753 split increased to 2 itime 871852 itsplit 1 acceleration/energy drift too large 5.54828041045013 16.9373733702985 split increased to 2 itime 875525 itsplit 1 acceleration/energy drift too large 4.06184948608980 20.8189093256982 split increased to 2 itime 876200 itsplit 1 acceleration/energy drift too large 6.38806491317628 10.4459065025896 split increased to 2 itime 876258 itsplit 1 acceleration/energy drift too large 4.30411225607038 18.0917827384928 split increased to 2 itime 877550 itsplit 1 acceleration/energy drift too large 2.94749119836904 21.3269540251211 split increased to 2 itime 877734 itsplit 1 Velocities reset to random values, time 175999.80 acceleration/energy drift too large 2.16672268647222 10.4816245016139 split increased to 2 itime 880680 itsplit 1 acceleration/energy drift too large 4.86499489226901 13.8313415454886 split increased to 2 itime 882516 itsplit 1 acceleration/energy drift too large 5.78521891421254 24.0057929736009 split increased to 2 itime 885949 itsplit 1 acceleration/energy drift too large 7.93059285037192 22.7091408537575 split increased to 2 itime 886564 itsplit 1 acceleration/energy drift too large 5.12586774710923 18.4022433502917 split increased to 2 itime 888384 itsplit 1 Velocities reset to random values, time 177999.80 acceleration/energy drift too large 14.1957988306399 83.7309233349541 split increased to 2 itime 892605 itsplit 1 acceleration/energy drift too large 2.63291726257252 11.8734554480515 split increased to 4 itime 892605 itsplit 2 acceleration/energy drift too large 7.07426533738856 14.1484554270492 split increased to 2 itime 892781 itsplit 1 acceleration/energy drift too large 4.58269544360829 10.6542840724855 split increased to 2 itime 894248 itsplit 1 acceleration/energy drift too large 7.44922169071775 25.1294768049739 split increased to 2 itime 894683 itsplit 1 acceleration/energy drift too large 4.91173938389667 12.9780056053374 split increased to 2 itime 894698 itsplit 1 acceleration/energy drift too large 1.87724879000168 10.9052408931456 split increased to 2 itime 894940 itsplit 1 acceleration/energy drift too large 3.98317317396835 11.4700191857306 split increased to 2 itime 896193 itsplit 1 acceleration/energy drift too large 4.84819647043968 17.7940787249061 split increased to 2 itime 897436 itsplit 1 Velocities reset to random values, time 179999.80 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 372.859375000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.44444 9 ACC 2 260.00000 0.22222 9 ACC 3 270.00000 0.44444 9 ACC 4 280.00000 0.22222 9 ACC 5 290.00000 0.44444 9 ACC 6 300.00000 0.66667 9 ACC 7 310.00000 0.66667 9 ACC 8 320.00000 0.66667 9 ACC 9 330.00000 0.33333 9 ACC 10 340.00000 0.88889 9 ACC 11 350.00000 0.66667 9 ACC 12 360.00000 0.88889 9 ACC 13 370.00000 0.88889 9 ACC 14 380.00000 0.66667 9 ACC 15 390.00000 1.00000 9 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 7.812500000000000E-003 acceleration/energy drift too large 6.80307774896243 19.3124234088704 split increased to 2 itime 900852 itsplit 1 acceleration/energy drift too large 4.41154721779829 11.0660768588015 split increased to 2 itime 901213 itsplit 1 acceleration/energy drift too large 8.27127214247565 21.9395778634232 split increased to 2 itime 902039 itsplit 1 acceleration/energy drift too large 8.04958420189117 18.8430910280835 split increased to 2 itime 902121 itsplit 1 acceleration/energy drift too large 6.51438711553797 28.2327236815445 split increased to 2 itime 902368 itsplit 1 acceleration/energy drift too large 8.42263868759753 24.8944174479372 split increased to 2 itime 902460 itsplit 1 acceleration/energy drift too large 11.3588797307148 57.0539232532797 split increased to 2 itime 904588 itsplit 1 acceleration/energy drift too large 5.40442018878542 14.1542559605059 split increased to 2 itime 906407 itsplit 1 acceleration/energy drift too large 9.47818274991936 41.9312323581368 split increased to 2 itime 907492 itsplit 1 Velocities reset to random values, time 181999.80 acceleration/energy drift too large 4.14041007131799 13.6884763974237 split increased to 2 itime 910797 itsplit 1 acceleration/energy drift too large 8.96247910550203 38.3774101640457 split increased to 2 itime 911992 itsplit 1 acceleration/energy drift too large 5.19225712594980 14.1218085635234 split increased to 2 itime 913992 itsplit 1 acceleration/energy drift too large 1.55020123013803 11.2603696584587 split increased to 2 itime 913993 itsplit 1 acceleration/energy drift too large 3.67467600152415 11.1308439544382 split increased to 2 itime 918188 itsplit 1 acceleration/energy drift too large 5.87543829487982 17.5936735137630 split increased to 2 itime 919424 itsplit 1 Velocities reset to random values, time 183999.80 acceleration/energy drift too large 6.89439736087552 20.5707366508991 split increased to 2 itime 922987 itsplit 1 acceleration/energy drift too large 3.39125331269946 10.1833163787719 split increased to 2 itime 922988 itsplit 1 acceleration/energy drift too large 2.67253249615859 10.8159939168896 split increased to 2 itime 924897 itsplit 1 acceleration/energy drift too large 5.63880238100149 16.2900850294096 split increased to 2 itime 925341 itsplit 1 acceleration/energy drift too large 2.79653612917923 13.8830502464221 split increased to 2 itime 926200 itsplit 1 acceleration/energy drift too large 5.12768293050376 21.6436258575712 split increased to 2 itime 927567 itsplit 1 acceleration/energy drift too large 4.07367099570602 10.9138107040253 split increased to 2 itime 928469 itsplit 1 Velocities reset to random values, time 185999.80 acceleration/energy drift too large 7.38307613328744 11.1803944772985 split increased to 2 itime 931547 itsplit 1 acceleration/energy drift too large 9.14661026599905 14.4104795419354 split increased to 2 itime 931700 itsplit 1 acceleration/energy drift too large 4.57433378377475 14.0926698849211 split increased to 2 itime 933579 itsplit 1 acceleration/energy drift too large 2.66122761670839 24.9114328568537 split increased to 2 itime 934035 itsplit 1 acceleration/energy drift too large 5.57563407996959 11.8984071730631 split increased to 2 itime 935637 itsplit 1 acceleration/energy drift too large 4.48459049309447 21.5845871712041 split increased to 2 itime 936817 itsplit 1 acceleration/energy drift too large 2.68358932477076 10.1169163748936 split increased to 2 itime 936886 itsplit 1 acceleration/energy drift too large 3.86002415528629 12.7298671994907 split increased to 2 itime 936949 itsplit 1 acceleration/energy drift too large 10.6806997240932 48.8333433889083 split increased to 2 itime 936978 itsplit 1 acceleration/energy drift too large 4.25858380303147 10.2062387533218 split increased to 2 itime 939117 itsplit 1 Velocities reset to random values, time 187999.80 acceleration/energy drift too large 2.99806815885491 10.3670993394339 split increased to 2 itime 941410 itsplit 1 acceleration/energy drift too large 6.95995718760027 17.0907910219986 split increased to 2 itime 941428 itsplit 1 acceleration/energy drift too large 3.96477544687776 11.0157340013351 split increased to 2 itime 942812 itsplit 1 acceleration/energy drift too large 2.78560378511364 11.6323713086335 split increased to 2 itime 943624 itsplit 1 acceleration/energy drift too large 1.97221965443574 10.6949309918516 split increased to 2 itime 943644 itsplit 1 acceleration/energy drift too large 3.64464312294482 11.3120479758894 split increased to 2 itime 943652 itsplit 1 acceleration/energy drift too large 2.17215144108547 10.4015522824314 split increased to 2 itime 943664 itsplit 1 acceleration/energy drift too large 7.54008567621025 21.1876185890778 split increased to 2 itime 947556 itsplit 1 acceleration/energy drift too large 11.9230373309006 60.5829946916903 split increased to 2 itime 948426 itsplit 1 Velocities reset to random values, time 189999.80 acceleration/energy drift too large 6.06250980515307 13.5866356014714 split increased to 2 itime 951686 itsplit 1 acceleration/energy drift too large 2.12344590097711 12.3837011834801 split increased to 2 itime 951687 itsplit 1 acceleration/energy drift too large 4.81968949558441 13.3788454534942 split increased to 2 itime 952513 itsplit 1 acceleration/energy drift too large 4.51771913971148 24.2126892886667 split increased to 2 itime 955166 itsplit 1 acceleration/energy drift too large 5.22078357207322 12.4267415109033 split increased to 2 itime 955995 itsplit 1 acceleration/energy drift too large 2.54677460115570 11.6134852033933 split increased to 2 itime 958855 itsplit 1 acceleration/energy drift too large 8.10787151072794 15.6697666769298 split increased to 2 itime 959052 itsplit 1 acceleration/energy drift too large 7.04072136801924 13.8436660350887 split increased to 2 itime 959064 itsplit 1 Velocities reset to random values, time 191999.80 acceleration/energy drift too large 4.03928217835760 10.1170361144387 split increased to 2 itime 960653 itsplit 1 acceleration/energy drift too large 1.76534673599795 13.3132309790743 split increased to 2 itime 961547 itsplit 1 acceleration/energy drift too large 2.45359165847183 12.5303780656618 split increased to 2 itime 961548 itsplit 1 acceleration/energy drift too large 4.18587959210560 11.7105194463004 split increased to 2 itime 962421 itsplit 1 acceleration/energy drift too large 2.97981664943223 19.8803368857843 split increased to 2 itime 963065 itsplit 1 acceleration/energy drift too large 6.30789144398029 18.7157557059132 split increased to 2 itime 963551 itsplit 1 acceleration/energy drift too large 5.11699708651645 11.4790181720050 split increased to 2 itime 963664 itsplit 1 acceleration/energy drift too large 5.87497660521767 22.3171823535461 split increased to 2 itime 964148 itsplit 1 acceleration/energy drift too large 2.97653781375550 21.1442853290830 split increased to 2 itime 964820 itsplit 1 acceleration/energy drift too large 3.63473393819300 10.1700217763226 split increased to 2 itime 967154 itsplit 1 acceleration/energy drift too large 10.7041710437672 54.8906400960495 split increased to 2 itime 968155 itsplit 1 acceleration/energy drift too large 2.37077394741869 13.1446481682347 split increased to 2 itime 969729 itsplit 1 Velocities reset to random values, time 193999.80 acceleration/energy drift too large 2.51683209829565 13.7103742175068 split increased to 2 itime 970048 itsplit 1 acceleration/energy drift too large 2.47129543399149 12.7009963135846 split increased to 2 itime 970969 itsplit 1 acceleration/energy drift too large 4.34902140828444 15.6155927190299 split increased to 2 itime 971020 itsplit 1 acceleration/energy drift too large 2.27334650823075 11.1697735787551 split increased to 2 itime 971056 itsplit 1 acceleration/energy drift too large 7.03050146862214 20.7278137426450 split increased to 2 itime 971289 itsplit 1 acceleration/energy drift too large 2.82355440155670 10.7175078002837 split increased to 2 itime 971329 itsplit 1 acceleration/energy drift too large 1.74196085390996 10.0783949574867 split increased to 2 itime 971404 itsplit 1 acceleration/energy drift too large 2.64241839419164 10.3992457144291 split increased to 2 itime 971456 itsplit 1 acceleration/energy drift too large 2.79979766757045 10.0970445429678 split increased to 2 itime 971461 itsplit 1 acceleration/energy drift too large 7.28424350355136 27.9143801763084 split increased to 2 itime 974239 itsplit 1 acceleration/energy drift too large 6.77088601301388 17.8048840964558 split increased to 2 itime 974768 itsplit 1 acceleration/energy drift too large 3.41386834696525 18.7708967601219 split increased to 2 itime 975371 itsplit 1 acceleration/energy drift too large 5.64915319002032 19.7791371229969 split increased to 2 itime 976398 itsplit 1 acceleration/energy drift too large 2.19824426915873 13.7488292455081 split increased to 2 itime 976399 itsplit 1 acceleration/energy drift too large 3.40026348768391 11.6355733357343 split increased to 2 itime 977211 itsplit 1 acceleration/energy drift too large 4.62967632892734 25.9496933402413 split increased to 2 itime 977298 itsplit 1 acceleration/energy drift too large 4.25437884762082 12.7948437978389 split increased to 2 itime 977367 itsplit 1 acceleration/energy drift too large 9.94726087019807 31.8640676380020 split increased to 2 itime 979575 itsplit 1 acceleration/energy drift too large 8.40906112675185 23.8825372491426 split increased to 2 itime 979666 itsplit 1 acceleration/energy drift too large 4.92768374585870 11.8255044210021 split increased to 2 itime 979974 itsplit 1 Velocities reset to random values, time 195999.80 acceleration/energy drift too large 7.19092710727202 21.4155174017609 split increased to 2 itime 980160 itsplit 1 acceleration/energy drift too large 8.83714967451627 13.6365806970922 split increased to 2 itime 980182 itsplit 1 acceleration/energy drift too large 6.33340887021015 14.4224467611517 split increased to 2 itime 980385 itsplit 1 acceleration/energy drift too large 6.13045624251346 15.4198344809008 split increased to 2 itime 980497 itsplit 1 acceleration/energy drift too large 3.47999039597566 15.6363206461745 split increased to 4 itime 980497 itsplit 1 acceleration/energy drift too large 9.69278117428418 29.5493747110829 split increased to 2 itime 980816 itsplit 1 acceleration/energy drift too large 2.88338361369947 10.5330328744217 split increased to 2 itime 981025 itsplit 1 acceleration/energy drift too large 1.75623295445173 10.0149509658342 split increased to 2 itime 981075 itsplit 1 acceleration/energy drift too large 5.90602929463566 15.7916821896797 split increased to 2 itime 981966 itsplit 1 acceleration/energy drift too large 6.62225656027006 18.2322309048501 split increased to 2 itime 985370 itsplit 1 acceleration/energy drift too large 2.43500865576060 10.3662887311496 split increased to 2 itime 985510 itsplit 1 acceleration/energy drift too large 1.83401550880990 10.0080430305350 split increased to 2 itime 985535 itsplit 1 acceleration/energy drift too large 6.00730096517442 16.1516098305455 split increased to 2 itime 986308 itsplit 1 acceleration/energy drift too large 9.54776854687486 31.2729096382561 split increased to 2 itime 986618 itsplit 1 acceleration/energy drift too large 1.71904169356812 12.9418097180014 split increased to 2 itime 986619 itsplit 1 acceleration/energy drift too large 3.87813960977231 17.4025074019065 split increased to 2 itime 987731 itsplit 1 acceleration/energy drift too large 6.84591415884719 30.2275212768287 split increased to 2 itime 988481 itsplit 1 acceleration/energy drift too large 3.31590013256418 12.3335526564077 split increased to 2 itime 988541 itsplit 1 acceleration/energy drift too large 5.20933045288123 10.8296380310782 split increased to 2 itime 988706 itsplit 1 acceleration/energy drift too large 3.31087648100204 22.9818506843464 split increased to 2 itime 989255 itsplit 1 Velocities reset to random values, time 197999.80 acceleration/energy drift too large 9.11256032554574 39.9633884874971 split increased to 2 itime 991843 itsplit 1 acceleration/energy drift too large 2.79671407956713 11.0466130770807 split increased to 2 itime 995399 itsplit 1 acceleration/energy drift too large 3.32735704281660 26.0476439871136 split increased to 2 itime 995850 itsplit 1 acceleration/energy drift too large 5.70606494329088 18.9232877605009 split increased to 2 itime 996165 itsplit 1 acceleration/energy drift too large 2.15313495296238 10.7163317384939 split increased to 2 itime 997693 itsplit 1 acceleration/energy drift too large 3.52595136620705 15.6035016261854 split increased to 2 itime 997746 itsplit 1 acceleration/energy drift too large 2.95330354173708 10.6437617973183 split increased to 2 itime 997894 itsplit 1 acceleration/energy drift too large 4.95726442868944 11.3582533885453 split increased to 2 itime 998796 itsplit 1 acceleration/energy drift too large 13.3049159475383 61.0775050886759 split increased to 2 itime 998832 itsplit 1 acceleration/energy drift too large 2.55159374061974 24.5946327373787 split increased to 2 itime 998833 itsplit 1 acceleration/energy drift too large 4.59810549927951 12.5766521811184 split increased to 2 itime 998836 itsplit 1 acceleration/energy drift too large 3.53113800926296 10.4074034296021 split increased to 2 itime 998951 itsplit 1 acceleration/energy drift too large 6.00947711161932 13.4096161189907 split increased to 2 itime 999302 itsplit 1 Velocities reset to random values, time 199999.80 REMD synchro at 1000000 ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MIN ii_write= 1 writing restart at the end of run =================================== Timing =================================== MD calculations setup: 3.90625E-03 Energy & gradient evaluation: 3.78145E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 4.14180E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 414.195312500000 sec