-------------------------------------------------------------------------------- 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.1gab_3S_qclass5no310-shan2-sc-16-1 0-8k 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 3.1 build 0 Compiled Wed Nov 20 08:38:19 EST 2013 Compiled by pk376@matrix.chem.cornell.edu OS name: Linux OS release: Linux-2.6.34.9-69.fc13.x86_64 Fortran Compiler: /opt/intel/Compiler/11.1/046/bin /intel64/ifort MD Force field: GAB CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX -DPGI -DMP -DMPI ++++ 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 SS_DEPTH -7.39571661678271 HT 0.000000000000000E+000 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 +dist.constr 1 2 3 3.88 3.70E-02 +dist.constr 2 2 4 5.58 2.68E-02 +dist.constr 3 2 5 5.04 3.01E-02 +dist.constr 4 2 6 6.32 2.25E-02 +dist.constr 5 2 7 8.77 1.07E-02 +dist.constr 6 2 8 9.91 7.02E-03 +dist.constr 7 2 9 10.61 5.25E-03 +dist.constr 8 2 10 12.89 1.80E-03 +dist.constr 9 3 4 3.86 3.71E-02 +dist.constr 10 3 5 5.48 2.74E-02 +dist.constr 11 3 6 5.24 2.89E-02 +dist.constr 12 3 7 6.43 2.19E-02 +dist.constr 13 3 8 8.85 1.04E-02 +dist.constr 14 3 9 10.21 6.21E-03 +dist.constr 15 3 10 11.39 3.74E-03 +dist.constr 16 4 5 3.87 3.70E-02 +dist.constr 17 4 6 5.41 2.78E-02 +dist.constr 18 4 7 4.91 3.09E-02 +dist.constr 19 4 8 6.11 2.37E-02 +dist.constr 20 4 9 8.65 1.12E-02 +dist.constr 21 4 10 10.11 6.47E-03 +dist.constr 22 5 6 3.85 3.72E-02 +dist.constr 23 5 7 5.39 2.80E-02 +dist.constr 24 5 8 5.08 2.99E-02 +dist.constr 25 5 9 6.11 2.37E-02 +dist.constr 26 5 10 8.79 1.07E-02 +dist.constr 27 6 7 3.87 3.71E-02 +dist.constr 28 6 8 5.61 2.67E-02 +dist.constr 29 6 9 5.36 2.82E-02 +dist.constr 30 6 10 6.73 2.02E-02 +dist.constr 31 7 8 3.86 3.71E-02 +dist.constr 32 7 9 5.70 2.61E-02 +dist.constr 33 7 10 5.59 2.68E-02 +dist.constr 34 8 9 3.88 3.70E-02 +dist.constr 35 8 10 5.38 2.80E-02 +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 8 time before 4.296875000000000E-002 NREP= 16 i2rep 1 2 3 4 5 6 7 8 i2set 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 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: 8.371336829357502E-018 1.827401576164626E-017 1.510924208225500E-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 0.000 180.000 GLY 12 3.864 100.181 -87.304 0.000 0.000 180.000 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 0.000 180.000 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 0.000 180.000 Potential energy and its components Virtual-chain energies: EVDW= -1.644012E+01 WEIGHT= 1.352790E+00 (SC-SC) EVDW2= 4.471415E+01 WEIGHT= 1.593040E+00 (SC-p) EES= -9.165378E+01 WEIGHT= 8.010569E-01 (p-p) EVDWPP= -3.362882E+01 WEIGHT= 1.137100E-01 (p-p VDW) ESTR= 6.750243E+02 WEIGHT= 1.000000E+00 (stretching) EBE= -3.261471E+01 WEIGHT= 1.138730E+00 (bending) ESC= 5.789477E+01 WEIGHT= 1.625800E-01 (SC local) ETORS= 1.479510E+01 WEIGHT= 2.223965E+00 (torsional) ETORSD= 1.006444E+00 WEIGHT= 1.930120E+00 (double torsional) EHPB= 2.258117E-31 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) ECORR4= -6.528803E+01 WEIGHT= 5.672548E-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) EELLO= -4.012900E+00 WEIGHT= 1.970561E-01 (electrostatic-local) ETURN3= 1.829789E+01 WEIGHT= 2.073316E+00 (turns, 3rd order) ETURN4= 6.580750E-01 WEIGHT= 8.760064E-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+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= 6.545795E+02 (total) Initial: Kinetic energy 2.56370E+01 potential energy 6.54580E+02 total energy 6.80217E+02 maximum acceleration 8.71538E+00 Setup time 5.859375000000000E-002 acceleration/energy drift too large 2.44708857815770 30.1912304228746 split increased to 2 itime 1 itsplit 1 acceleration/energy drift too large 3.55829513714096 23.2461394362942 split increased to 2 itime 2 itsplit 1 acceleration/energy drift too large 2.65774258568913 16.5009129904792 split increased to 2 itime 4 itsplit 1 acceleration/energy drift too large 4.34510624939898 18.6705564669701 split increased to 2 itime 5 itsplit 1 acceleration/energy drift too large 4.50249689000021 13.0740450075992 split increased to 2 itime 6 itsplit 1 acceleration/energy drift too large 1.44293950492568 11.4705208120200 split increased to 2 itime 7 itsplit 1 acceleration/energy drift too large 4.48594953096872 14.2161825465422 split increased to 2 itime 36 itsplit 1 acceleration/energy drift too large 6.33798283742537 20.3212891061017 split increased to 2 itime 116 itsplit 1 acceleration/energy drift too large 6.18957440707244 12.1228122444720 split increased to 2 itime 235 itsplit 1 acceleration/energy drift too large 4.21742653239939 17.1236256413294 split increased to 2 itime 400 itsplit 1 acceleration/energy drift too large 3.14588272364161 11.3107676970844 split increased to 2 itime 552 itsplit 1 acceleration/energy drift too large 9.63558103637924 41.9443446559597 split increased to 2 itime 5738 itsplit 1 acceleration/energy drift too large 10.5504022707688 50.2322532198275 split increased to 2 itime 6660 itsplit 1 acceleration/energy drift too large 3.82382082526906 27.0884237402908 split increased to 2 itime 9602 itsplit 1 Velocities reset to random values, time 1999.80 acceleration/energy drift too large 4.54847151708510 10.9140334863633 split increased to 2 itime 11249 itsplit 1 acceleration/energy drift too large 6.72494663058398 22.3206620775385 split increased to 2 itime 12355 itsplit 1 acceleration/energy drift too large 2.25954932873589 12.0215185462541 split increased to 2 itime 12525 itsplit 1 acceleration/energy drift too large 6.49086497219003 16.5347353186463 split increased to 2 itime 14556 itsplit 1 acceleration/energy drift too large 4.32948809534502 12.9678891905952 split increased to 2 itime 14832 itsplit 1 acceleration/energy drift too large 5.24740141641849 18.9125059987541 split increased to 2 itime 18384 itsplit 1 acceleration/energy drift too large 6.74212973601644 19.8753007701588 split increased to 2 itime 18571 itsplit 1 Velocities reset to random values, time 3999.80 acceleration/energy drift too large 5.76949388513131 19.7415183961801 split increased to 2 itime 23760 itsplit 1 acceleration/energy drift too large 5.10355257526089 15.6163165016633 split increased to 2 itime 24527 itsplit 1 acceleration/energy drift too large 5.95375242025213 13.5562064772233 split increased to 2 itime 25885 itsplit 1 acceleration/energy drift too large 4.60563330535653 12.9869190335648 split increased to 2 itime 29104 itsplit 1 Velocities reset to random values, time 5999.80 acceleration/energy drift too large 4.31501916182351 12.0925997776692 split increased to 2 itime 30807 itsplit 1 acceleration/energy drift too large 4.44841474022670 13.7406595338636 split increased to 2 itime 32293 itsplit 1 acceleration/energy drift too large 6.22161243683618 26.4917762073149 split increased to 2 itime 34421 itsplit 1 acceleration/energy drift too large 4.74802965128211 15.6784351726067 split increased to 2 itime 35442 itsplit 1 acceleration/energy drift too large 2.50055411809802 11.7019340359577 split increased to 2 itime 35702 itsplit 1 acceleration/energy drift too large 2.53031859291655 12.3404663815627 split increased to 2 itime 37816 itsplit 1 acceleration/energy drift too large 9.82085647451978 39.9247723905663 split increased to 2 itime 38088 itsplit 1 acceleration/energy drift too large 6.67888745942562 19.8448911970909 split increased to 2 itime 38632 itsplit 1 Velocities reset to random values, time 7999.80 acceleration/energy drift too large 2.76026156444874 16.2099146456544 split increased to 2 itime 41882 itsplit 1 acceleration/energy drift too large 6.94273875483682 25.5011378904418 split increased to 2 itime 42398 itsplit 1 acceleration/energy drift too large 7.83564823117075 26.6692948939859 split increased to 2 itime 45733 itsplit 1 acceleration/energy drift too large 0.782434930224240 18.7344740460716 split increased to 2 itime 45734 itsplit 1 acceleration/energy drift too large 8.56088387720293 20.2607690557672 split increased to 2 itime 46225 itsplit 1 acceleration/energy drift too large 5.80269659338868 23.2437094879834 split increased to 2 itime 49131 itsplit 1 Velocities reset to random values, time 9999.80 acceleration/energy drift too large 8.77686307018883 37.4402312204916 split increased to 2 itime 53866 itsplit 1 acceleration/energy drift too large 2.81519151429299 15.2803378751927 split increased to 2 itime 55774 itsplit 1 acceleration/energy drift too large 8.46452367604851 25.8365274449585 split increased to 2 itime 56397 itsplit 1 acceleration/energy drift too large 1.34491596843367 10.2775389787093 split increased to 2 itime 59270 itsplit 1 acceleration/energy drift too large 7.75226500760741 38.2131723793801 split increased to 2 itime 59356 itsplit 1 acceleration/energy drift too large 1.48971756059855 13.5201920442618 split increased to 2 itime 59605 itsplit 1 Velocities reset to random values, time 11999.80 acceleration/energy drift too large 8.57363005798018 41.2456364199987 split increased to 2 itime 60248 itsplit 1 acceleration/energy drift too large 11.9986965407491 65.8497755775950 split increased to 2 itime 61110 itsplit 1 acceleration/energy drift too large 2.60588490269759 12.3019935974237 split increased to 4 itime 61110 itsplit 1 acceleration/energy drift too large 5.98059840032270 13.0494829491822 split increased to 2 itime 61849 itsplit 1 acceleration/energy drift too large 7.02312220095992 22.4426638230210 split increased to 2 itime 63719 itsplit 1 acceleration/energy drift too large 11.1061861414366 53.4961183519864 split increased to 2 itime 67834 itsplit 1 acceleration/energy drift too large 5.16826604634637 14.4482833749314 split increased to 2 itime 68614 itsplit 1 Velocities reset to random values, time 13999.80 acceleration/energy drift too large 4.99923567700219 22.5200157068799 split increased to 2 itime 71472 itsplit 1 acceleration/energy drift too large 7.94492371107991 20.0643680847791 split increased to 2 itime 71591 itsplit 1 acceleration/energy drift too large 9.82200886690138 49.1768178857061 split increased to 2 itime 73467 itsplit 1 Velocities reset to random values, time 15999.80 acceleration/energy drift too large 7.79123393914190 28.7455179074731 split increased to 2 itime 80563 itsplit 1 acceleration/energy drift too large 5.82844167270155 14.3639158488063 split increased to 2 itime 82012 itsplit 1 acceleration/energy drift too large 8.83171278828639 41.1693620449344 split increased to 2 itime 83287 itsplit 1 acceleration/energy drift too large 2.37555843200184 11.8847061630356 split increased to 2 itime 83288 itsplit 1 acceleration/energy drift too large 4.43440510987553 13.7685954131646 split increased to 2 itime 88198 itsplit 1 Velocities reset to random values, time 17999.80 acceleration/energy drift too large 4.01414736808228 11.3795504606819 split increased to 2 itime 91021 itsplit 1 acceleration/energy drift too large 9.61081890915478 47.2769703317649 split increased to 2 itime 92691 itsplit 1 acceleration/energy drift too large 4.04035058721866 10.7202224654412 split increased to 2 itime 97876 itsplit 1 Velocities reset to random values, time 19999.80 REMD synchro at 100000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 35.8203125000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.00000 1 ACC 2 260.00000 1.00000 1 ACC 3 270.00000 0.00000 1 ACC 4 280.00000 1.00000 1 ACC 5 290.00000 0.00000 1 ACC 6 300.00000 0.00000 1 ACC 7 310.00000 1.00000 1 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.89252535407067 16.1651653527217 split increased to 2 itime 101715 itsplit 1 acceleration/energy drift too large 7.71511334844823 14.5538747056148 split increased to 2 itime 102404 itsplit 1 acceleration/energy drift too large 5.37367019338214 14.3609639633479 split increased to 2 itime 105360 itsplit 1 Velocities reset to random values, time 21999.80 acceleration/energy drift too large 5.70996601589260 16.0961868543362 split increased to 2 itime 110838 itsplit 1 acceleration/energy drift too large 6.60417952464575 24.0284026625876 split increased to 2 itime 111846 itsplit 1 acceleration/energy drift too large 4.69014229442755 18.3589866204330 split increased to 2 itime 113384 itsplit 1 acceleration/energy drift too large 7.71786768768469 24.2646950558041 split increased to 2 itime 113458 itsplit 1 acceleration/energy drift too large 5.40900875753518 11.1070194981679 split increased to 2 itime 118569 itsplit 1 acceleration/energy drift too large 5.62680815506241 12.1162345082475 split increased to 2 itime 119633 itsplit 1 Velocities reset to random values, time 23999.80 acceleration/energy drift too large 3.26009596489821 16.0629568742864 split increased to 2 itime 125211 itsplit 1 acceleration/energy drift too large 6.80060350055030 16.6785546562647 split increased to 2 itime 127479 itsplit 1 acceleration/energy drift too large 4.91600791108303 14.8566238299350 split increased to 2 itime 127638 itsplit 1 acceleration/energy drift too large 6.91451069124532 21.8972932842505 split increased to 2 itime 128164 itsplit 1 acceleration/energy drift too large 4.92507006777148 15.2436442865811 split increased to 2 itime 129227 itsplit 1 acceleration/energy drift too large 6.96484866334159 18.9791603143607 split increased to 2 itime 129820 itsplit 1 Velocities reset to random values, time 25999.80 acceleration/energy drift too large 7.45056527751399 15.8993402779271 split increased to 2 itime 131915 itsplit 1 acceleration/energy drift too large 9.27425899925672 37.5216457604321 split increased to 2 itime 132219 itsplit 1 acceleration/energy drift too large 9.39184476074993 40.5798472981761 split increased to 2 itime 132270 itsplit 1 acceleration/energy drift too large 8.44507074786582 34.2621568441437 split increased to 2 itime 137662 itsplit 1 Velocities reset to random values, time 27999.80 acceleration/energy drift too large 8.36245564711165 35.5844371880894 split increased to 2 itime 141293 itsplit 1 acceleration/energy drift too large 6.59096086687037 19.1436493642670 split increased to 2 itime 141714 itsplit 1 acceleration/energy drift too large 9.09021364242806 46.5960331038827 split increased to 2 itime 145799 itsplit 1 acceleration/energy drift too large 9.36874222012710 25.0967123642648 split increased to 2 itime 146601 itsplit 1 acceleration/energy drift too large 6.01173806931324 10.9884950783542 split increased to 2 itime 147939 itsplit 1 acceleration/energy drift too large 2.41971520206310 11.3443466462981 split increased to 2 itime 149223 itsplit 1 Velocities reset to random values, time 29999.80 acceleration/energy drift too large 6.75957500116144 33.4297167955104 split increased to 2 itime 154164 itsplit 1 acceleration/energy drift too large 7.82359617138981 29.3664570733381 split increased to 2 itime 156294 itsplit 1 acceleration/energy drift too large 7.84961185108202 30.5374479903733 split increased to 2 itime 158740 itsplit 1 acceleration/energy drift too large 1.18032490283914 11.8937753473152 split increased to 2 itime 158741 itsplit 1 acceleration/energy drift too large 8.17564834243562 20.6479243754346 split increased to 2 itime 158754 itsplit 1 Velocities reset to random values, time 31999.80 acceleration/energy drift too large 9.35215546729979 40.8357339570788 split increased to 2 itime 160184 itsplit 1 acceleration/energy drift too large 4.56922707050231 10.7608413316445 split increased to 2 itime 162213 itsplit 1 acceleration/energy drift too large 3.56151586327467 10.3891869741882 split increased to 2 itime 164080 itsplit 1 acceleration/energy drift too large 5.15368972935594 12.4281359253460 split increased to 2 itime 164588 itsplit 1 acceleration/energy drift too large 9.21359592076685 33.2667358403823 split increased to 2 itime 165810 itsplit 1 Velocities reset to random values, time 33999.80 acceleration/energy drift too large 4.08672681103092 11.5638686758799 split increased to 2 itime 171120 itsplit 1 acceleration/energy drift too large 3.93396405840229 11.6084177058105 split increased to 2 itime 178084 itsplit 1 acceleration/energy drift too large 10.6963980055373 70.2804200237435 split increased to 2 itime 179705 itsplit 1 Velocities reset to random values, time 35999.80 acceleration/energy drift too large 4.24945491006133 10.4374398390279 split increased to 2 itime 180119 itsplit 1 acceleration/energy drift too large 5.58115471837639 17.1786623604355 split increased to 2 itime 181962 itsplit 1 acceleration/energy drift too large 6.24721305713827 20.3668632369702 split increased to 2 itime 185351 itsplit 1 acceleration/energy drift too large 4.79922694050550 10.1870011980402 split increased to 2 itime 186901 itsplit 1 acceleration/energy drift too large 13.7478300021710 91.0998550019934 split increased to 2 itime 188799 itsplit 1 acceleration/energy drift too large 4.00200927534877 10.4357505583174 split increased to 2 itime 189129 itsplit 1 acceleration/energy drift too large 4.49904659741736 14.4851554326298 split increased to 2 itime 189787 itsplit 1 acceleration/energy drift too large 2.63352653178519 17.5153138741427 split increased to 2 itime 189926 itsplit 1 Velocities reset to random values, time 37999.80 acceleration/energy drift too large 2.15971555320186 12.0927111165488 split increased to 2 itime 191438 itsplit 1 acceleration/energy drift too large 5.11488518385311 12.6510033583978 split increased to 2 itime 191552 itsplit 1 acceleration/energy drift too large 6.71785908127635 29.4698223327966 split increased to 2 itime 194791 itsplit 1 acceleration/energy drift too large 6.48587913575991 25.1388882565480 split increased to 2 itime 196417 itsplit 1 Velocities reset to random values, time 39999.80 REMD synchro at 200000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 71.3125000000000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.00000 2 ACC 2 260.00000 1.00000 2 ACC 3 270.00000 0.00000 2 ACC 4 280.00000 0.50000 2 ACC 5 290.00000 0.50000 2 ACC 6 300.00000 0.00000 2 ACC 7 310.00000 1.00000 2 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 5.04986959202015 17.4423959027605 split increased to 2 itime 200453 itsplit 1 acceleration/energy drift too large 1.77120798243602 14.0383236025490 split increased to 2 itime 200868 itsplit 1 acceleration/energy drift too large 7.06139868639983 40.4883518399707 split increased to 2 itime 201059 itsplit 1 acceleration/energy drift too large 3.61119911032072 10.3704621121687 split increased to 2 itime 204048 itsplit 1 acceleration/energy drift too large 5.83867945112137 14.5248846021839 split increased to 2 itime 204843 itsplit 1 acceleration/energy drift too large 7.84194152794477 35.1685466291038 split increased to 2 itime 209391 itsplit 1 Velocities reset to random values, time 41999.80 acceleration/energy drift too large 6.47067855303554 18.6943386246348 split increased to 2 itime 210412 itsplit 1 acceleration/energy drift too large 3.48583219935949 12.6107197644507 split increased to 2 itime 211341 itsplit 1 acceleration/energy drift too large 4.72229409882591 16.5838798171601 split increased to 2 itime 212797 itsplit 1 acceleration/energy drift too large 4.76762352198106 14.0830207487805 split increased to 2 itime 214292 itsplit 1 acceleration/energy drift too large 7.76850500615964 26.9398599462844 split increased to 2 itime 214699 itsplit 1 acceleration/energy drift too large 0.689801579848072 10.3029318731357 split increased to 2 itime 216506 itsplit 1 acceleration/energy drift too large 5.12052281477349 27.3311938058947 split increased to 2 itime 217205 itsplit 1 acceleration/energy drift too large 3.05356589478615 18.9360326681612 split increased to 2 itime 217683 itsplit 1 acceleration/energy drift too large 1.73186194377800 16.0554162672545 split increased to 2 itime 218057 itsplit 1 acceleration/energy drift too large 2.32285477862741 11.1026929280745 split increased to 2 itime 218773 itsplit 1 acceleration/energy drift too large 3.65549288541357 16.6458499238341 split increased to 2 itime 219390 itsplit 1 acceleration/energy drift too large 5.18715372201414 10.8093805823300 split increased to 2 itime 219922 itsplit 1 Velocities reset to random values, time 43999.80 acceleration/energy drift too large 2.95447992286656 12.7652994902160 split increased to 2 itime 220760 itsplit 1 acceleration/energy drift too large 2.19720813832940 10.7163808859348 split increased to 2 itime 222985 itsplit 1 acceleration/energy drift too large 2.35503101882773 10.4528995583693 split increased to 2 itime 223502 itsplit 1 acceleration/energy drift too large 5.60633372113346 20.2046253665332 split increased to 2 itime 225519 itsplit 1 acceleration/energy drift too large 4.09952203419512 12.6995151274614 split increased to 2 itime 225845 itsplit 1 acceleration/energy drift too large 3.58490772926469 13.9832460465008 split increased to 2 itime 226427 itsplit 1 acceleration/energy drift too large 4.85636683302399 17.2042074214705 split increased to 2 itime 226705 itsplit 1 acceleration/energy drift too large 2.76912420851851 10.4879736432583 split increased to 2 itime 226791 itsplit 1 acceleration/energy drift too large 4.99401916369597 12.4041423089320 split increased to 2 itime 228130 itsplit 1 acceleration/energy drift too large 5.52815849245301 20.5182879241915 split increased to 2 itime 228750 itsplit 1 acceleration/energy drift too large 3.91152817196886 16.3911533803617 split increased to 2 itime 229413 itsplit 1 acceleration/energy drift too large 3.35671070855631 10.3577882038775 split increased to 2 itime 229637 itsplit 1 Velocities reset to random values, time 45999.80 acceleration/energy drift too large 4.71773336271431 12.3412921631413 split increased to 2 itime 231682 itsplit 1 acceleration/energy drift too large 6.46130904597427 17.2600598523557 split increased to 2 itime 232079 itsplit 1 acceleration/energy drift too large 4.81864082697411 15.7078644678088 split increased to 2 itime 232740 itsplit 1 acceleration/energy drift too large 6.07060701758781 22.2710475485534 split increased to 2 itime 232898 itsplit 1 acceleration/energy drift too large 1.55401098553480 12.2942970770967 split increased to 2 itime 232899 itsplit 1 acceleration/energy drift too large 8.56225911851462 36.7691264090566 split increased to 2 itime 233988 itsplit 1 acceleration/energy drift too large 6.03366503799934 18.4107234516097 split increased to 2 itime 234528 itsplit 1 acceleration/energy drift too large 6.90478983998945 35.4679562638542 split increased to 2 itime 235613 itsplit 1 acceleration/energy drift too large 8.79177356426004 23.5983617173168 split increased to 2 itime 236760 itsplit 1 Velocities reset to random values, time 47999.80 acceleration/energy drift too large 3.13349280420372 21.0777539445496 split increased to 2 itime 241844 itsplit 1 acceleration/energy drift too large 5.70343528148501 19.6373014647953 split increased to 2 itime 245606 itsplit 1 acceleration/energy drift too large 5.93027026250220 20.6984200040141 split increased to 2 itime 247425 itsplit 1 acceleration/energy drift too large 2.04708450608541 10.9545873231158 split increased to 2 itime 247879 itsplit 1 acceleration/energy drift too large 5.16134116962011 26.6408486701170 split increased to 2 itime 248850 itsplit 1 acceleration/energy drift too large 4.94552760239726 20.4337809765788 split increased to 2 itime 248973 itsplit 1 acceleration/energy drift too large 9.57504176430275 41.6627065022533 split increased to 2 itime 248983 itsplit 1 acceleration/energy drift too large 8.65403580638828 37.7243114734647 split increased to 2 itime 249089 itsplit 1 Velocities reset to random values, time 49999.80 acceleration/energy drift too large 8.50828510865141 22.5380235932200 split increased to 2 itime 252210 itsplit 1 acceleration/energy drift too large 2.15227775469943 15.8173695717929 split increased to 2 itime 252264 itsplit 1 acceleration/energy drift too large 4.42232239123855 12.4473247388807 split increased to 2 itime 253237 itsplit 1 acceleration/energy drift too large 0.275439253550858 11.8146853352462 split increased to 2 itime 255582 itsplit 1 acceleration/energy drift too large 9.41994076825744 40.1045699911803 split increased to 2 itime 257698 itsplit 1 acceleration/energy drift too large 5.97142008948969 13.8498713687809 split increased to 2 itime 257812 itsplit 1 Velocities reset to random values, time 51999.80 acceleration/energy drift too large 3.86230856893856 11.3684738531104 split increased to 2 itime 260054 itsplit 1 acceleration/energy drift too large 4.59331585948751 15.2648443597969 split increased to 2 itime 264822 itsplit 1 acceleration/energy drift too large 7.41117430525506 38.7904390095289 split increased to 2 itime 266674 itsplit 1 acceleration/energy drift too large 4.26383770339643 22.5065579939597 split increased to 2 itime 266937 itsplit 1 acceleration/energy drift too large 4.55826758571458 21.5289783334577 split increased to 2 itime 268296 itsplit 1 acceleration/energy drift too large 7.84321474044143 26.9197661528877 split increased to 2 itime 268607 itsplit 1 Velocities reset to random values, time 53999.80 acceleration/energy drift too large 4.21736897733046 12.5835075642591 split increased to 2 itime 270947 itsplit 1 acceleration/energy drift too large 5.45680817312916 15.5139334055430 split increased to 2 itime 273994 itsplit 1 acceleration/energy drift too large 2.94584084987492 17.5273976533489 split increased to 2 itime 275667 itsplit 1 acceleration/energy drift too large 7.82008741209676 23.7680629470853 split increased to 2 itime 276191 itsplit 1 acceleration/energy drift too large 5.91185136005424 14.3409776734183 split increased to 2 itime 276602 itsplit 1 acceleration/energy drift too large 9.30373474768225 39.2288712189322 split increased to 2 itime 277342 itsplit 1 acceleration/energy drift too large 5.12842366453655 17.3401709724544 split increased to 2 itime 278632 itsplit 1 acceleration/energy drift too large 4.88538108886889 29.4475700374634 split increased to 2 itime 279153 itsplit 1 Velocities reset to random values, time 55999.80 acceleration/energy drift too large 12.1214321616001 63.9136807420454 split increased to 2 itime 280160 itsplit 1 acceleration/energy drift too large 4.11198024867563 14.9258096683145 split increased to 2 itime 280388 itsplit 1 acceleration/energy drift too large 6.11379759441672 15.5433300464461 split increased to 2 itime 282281 itsplit 1 acceleration/energy drift too large 3.83780927679593 13.0738657259651 split increased to 2 itime 282733 itsplit 1 acceleration/energy drift too large 4.40603350636841 19.4912528508841 split increased to 2 itime 285061 itsplit 1 acceleration/energy drift too large 5.12667437599219 32.1625954459446 split increased to 2 itime 285843 itsplit 1 acceleration/energy drift too large 2.85336066414799 13.1085424651594 split increased to 2 itime 285914 itsplit 1 Velocities reset to random values, time 57999.80 acceleration/energy drift too large 4.56824504736003 12.6444284802434 split increased to 2 itime 290424 itsplit 1 acceleration/energy drift too large 3.87878465965689 10.1604863831226 split increased to 2 itime 291198 itsplit 1 acceleration/energy drift too large 8.60931865398679 13.5943096231981 split increased to 2 itime 291220 itsplit 1 acceleration/energy drift too large 4.65627251943672 14.5742852291969 split increased to 2 itime 295521 itsplit 1 acceleration/energy drift too large 8.71060369452743 31.9004966595120 split increased to 2 itime 295550 itsplit 1 acceleration/energy drift too large 5.12102610734973 17.1668382722410 split increased to 2 itime 297413 itsplit 1 acceleration/energy drift too large 6.70318389972560 19.0602414327526 split increased to 2 itime 297986 itsplit 1 acceleration/energy drift too large 4.90237132099975 14.1028315828767 split increased to 2 itime 298049 itsplit 1 acceleration/energy drift too large 0.000000000000000E+000 10.1417049071437 split increased to 2 itime 298050 itsplit 1 acceleration/energy drift too large 5.65555810808125 41.4868079146133 split increased to 2 itime 298417 itsplit 1 acceleration/energy drift too large 5.43229464474315 13.8998520544523 split increased to 2 itime 298899 itsplit 1 Velocities reset to random values, time 59999.80 REMD synchro at 300000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 106.820312500000 0.000000000000000E+000 REMD writing rst time= 3.906250000000000E-003 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.33333 3 ACC 2 260.00000 1.00000 3 ACC 3 270.00000 0.00000 3 ACC 4 280.00000 0.66667 3 ACC 5 290.00000 0.33333 3 ACC 6 300.00000 0.33333 3 ACC 7 310.00000 0.66667 3 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 7.35367327845477 20.9214420151335 split increased to 2 itime 300773 itsplit 1 acceleration/energy drift too large 6.78989382173155 19.8029828194885 split increased to 2 itime 300969 itsplit 1 acceleration/energy drift too large 5.12573017383980 14.2364121949043 split increased to 2 itime 306760 itsplit 1 acceleration/energy drift too large 6.55162723167004 21.3452305347537 split increased to 2 itime 309522 itsplit 1 acceleration/energy drift too large 5.42353852781227 16.6293535288344 split increased to 2 itime 309761 itsplit 1 Velocities reset to random values, time 61999.80 acceleration/energy drift too large 3.23889653535032 15.7317294457189 split increased to 2 itime 310691 itsplit 1 acceleration/energy drift too large 3.06279839621308 11.2823995345813 split increased to 2 itime 310837 itsplit 1 acceleration/energy drift too large 5.95275204371731 23.7990889338938 split increased to 2 itime 314175 itsplit 1 acceleration/energy drift too large 2.10792959972041 10.9581796518699 split increased to 2 itime 314420 itsplit 1 acceleration/energy drift too large 2.36326887750937 10.2192149117571 split increased to 2 itime 314734 itsplit 1 acceleration/energy drift too large 2.12790661630468 10.5022673582976 split increased to 2 itime 315054 itsplit 1 acceleration/energy drift too large 3.73550685807948 12.8630928590016 split increased to 2 itime 317893 itsplit 1 acceleration/energy drift too large 4.65661335551136 17.5605298101154 split increased to 2 itime 319752 itsplit 1 acceleration/energy drift too large 8.25184122192299 38.9796137074094 split increased to 2 itime 319848 itsplit 1 acceleration/energy drift too large 9.98445053141850 43.7801007623462 split increased to 2 itime 319862 itsplit 1 acceleration/energy drift too large 4.87802310806314 18.3454748983627 split increased to 2 itime 319891 itsplit 1 Velocities reset to random values, time 63999.80 acceleration/energy drift too large 3.74651357136715 10.1310118324512 split increased to 2 itime 320074 itsplit 1 acceleration/energy drift too large 3.29102321256197 10.2856452283981 split increased to 2 itime 320091 itsplit 1 acceleration/energy drift too large 2.72574311189301 10.2454733224449 split increased to 2 itime 320092 itsplit 1 acceleration/energy drift too large 3.68778021687683 10.4178185310908 split increased to 2 itime 320118 itsplit 1 acceleration/energy drift too large 6.28828378546653 19.3874236682652 split increased to 2 itime 322733 itsplit 1 acceleration/energy drift too large 6.00718317089397 27.9139512986341 split increased to 2 itime 324033 itsplit 1 acceleration/energy drift too large 4.76966061527189 13.2108599143272 split increased to 2 itime 324417 itsplit 1 acceleration/energy drift too large 10.3415554037085 50.6069233836537 split increased to 2 itime 324579 itsplit 1 acceleration/energy drift too large 7.34470740114270 15.2805029692579 split increased to 2 itime 325636 itsplit 1 acceleration/energy drift too large 8.73462824416868 35.3192103659400 split increased to 2 itime 326429 itsplit 1 acceleration/energy drift too large 5.78504739262277 14.7601123661241 split increased to 2 itime 327431 itsplit 1 Velocities reset to random values, time 65999.80 acceleration/energy drift too large 4.10052059161875 11.9119238457208 split increased to 2 itime 330153 itsplit 1 acceleration/energy drift too large 4.84313096892538 15.9612891830595 split increased to 2 itime 331151 itsplit 1 acceleration/energy drift too large 3.88519136967124 10.1333548831864 split increased to 2 itime 332952 itsplit 1 acceleration/energy drift too large 14.0180250529983 71.4236155543714 split increased to 2 itime 334414 itsplit 1 acceleration/energy drift too large 8.09659531463820 33.4074353746263 split increased to 2 itime 335607 itsplit 1 acceleration/energy drift too large 4.83787428394441 12.6559769656188 split increased to 2 itime 337246 itsplit 1 acceleration/energy drift too large 4.01925590012436 10.3800078141572 split increased to 2 itime 337543 itsplit 1 Velocities reset to random values, time 67999.80 acceleration/energy drift too large 5.75806757951017 14.8481276324008 split increased to 2 itime 340043 itsplit 1 acceleration/energy drift too large 9.49863327793092 42.7253111914461 split increased to 2 itime 340533 itsplit 1 acceleration/energy drift too large 6.11398065869347 11.6716675452473 split increased to 2 itime 341006 itsplit 1 acceleration/energy drift too large 6.10457354812252 18.4520868488829 split increased to 2 itime 342058 itsplit 1 acceleration/energy drift too large 4.28786336275159 14.2798607765123 split increased to 2 itime 344190 itsplit 1 acceleration/energy drift too large 7.89039096881630 24.9334882081709 split increased to 2 itime 347945 itsplit 1 acceleration/energy drift too large 8.26289683278602 24.4093439540585 split increased to 2 itime 349348 itsplit 1 Velocities reset to random values, time 69999.80 acceleration/energy drift too large 2.64128889508357 12.0315473791651 split increased to 2 itime 351553 itsplit 1 acceleration/energy drift too large 4.82970237461517 13.5992711587789 split increased to 2 itime 352523 itsplit 1 acceleration/energy drift too large 7.55084874761397 28.2602671429188 split increased to 2 itime 358268 itsplit 1 acceleration/energy drift too large 8.94764483932842 35.5760339508988 split increased to 2 itime 358477 itsplit 1 acceleration/energy drift too large 4.28015471588924 10.7009988051356 split increased to 2 itime 358478 itsplit 1 Velocities reset to random values, time 71999.80 acceleration/energy drift too large 9.26969001226770 42.7830304475367 split increased to 2 itime 364147 itsplit 1 acceleration/energy drift too large 4.67586347621599 12.5482541376921 split increased to 2 itime 366519 itsplit 1 acceleration/energy drift too large 6.41481318096808 14.4082845810489 split increased to 2 itime 367400 itsplit 1 acceleration/energy drift too large 3.94923410567777 11.6983875440461 split increased to 2 itime 367443 itsplit 1 acceleration/energy drift too large 3.46240637809543 10.8170229129344 split increased to 2 itime 368444 itsplit 1 Velocities reset to random values, time 73999.80 acceleration/energy drift too large 6.86176904284407 15.4940508931412 split increased to 2 itime 370062 itsplit 1 acceleration/energy drift too large 5.12084004739841 16.2574632464893 split increased to 2 itime 370452 itsplit 1 acceleration/energy drift too large 6.76099083635789 11.5846290838049 split increased to 2 itime 374196 itsplit 1 acceleration/energy drift too large 5.37735058611209 11.7371502364196 split increased to 2 itime 374990 itsplit 1 acceleration/energy drift too large 7.47771109218572 23.8251093422440 split increased to 2 itime 376242 itsplit 1 acceleration/energy drift too large 6.30886673124347 20.6672578587837 split increased to 2 itime 377368 itsplit 1 acceleration/energy drift too large 5.58394265782339 13.7088097288468 split increased to 2 itime 377713 itsplit 1 Velocities reset to random values, time 75999.80 acceleration/energy drift too large 3.75985341363485 10.9203595229680 split increased to 2 itime 380449 itsplit 1 acceleration/energy drift too large 4.61595659027962 10.0285448996338 split increased to 2 itime 381941 itsplit 1 acceleration/energy drift too large 14.7929013117910 79.8142561748281 split increased to 2 itime 385639 itsplit 1 acceleration/energy drift too large 2.88876974459196 13.8007780886163 split increased to 4 itime 385639 itsplit 2 acceleration/energy drift too large 5.35939974367396 13.4228459123920 split increased to 2 itime 386353 itsplit 1 acceleration/energy drift too large 6.54722075548949 14.7786217610687 split increased to 2 itime 387391 itsplit 1 acceleration/energy drift too large 5.81280427651640 10.4829174377707 split increased to 2 itime 389495 itsplit 1 acceleration/energy drift too large 7.95659278752673 20.8084719246384 split increased to 2 itime 389747 itsplit 1 Velocities reset to random values, time 77999.80 acceleration/energy drift too large 5.97699623434320 13.8708554472410 split increased to 2 itime 390042 itsplit 1 acceleration/energy drift too large 12.0160311647675 58.8595555573153 split increased to 2 itime 391159 itsplit 1 acceleration/energy drift too large 6.28457980185172 20.0315510444667 split increased to 2 itime 391531 itsplit 1 acceleration/energy drift too large 8.04272419132209 34.7128567403093 split increased to 2 itime 391617 itsplit 1 acceleration/energy drift too large 8.85626058425943 20.5868521258332 split increased to 2 itime 392558 itsplit 1 acceleration/energy drift too large 2.56791406558682 21.9318063886533 split increased to 2 itime 394052 itsplit 1 acceleration/energy drift too large 5.79279614744002 10.8272090192592 split increased to 2 itime 397578 itsplit 1 Velocities reset to random values, time 79999.80 REMD synchro at 400000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 142.207031250000 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 4 ACC 2 260.00000 0.75000 4 ACC 3 270.00000 0.25000 4 ACC 4 280.00000 0.75000 4 ACC 5 290.00000 0.50000 4 ACC 6 300.00000 0.25000 4 ACC 7 310.00000 0.75000 4 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.14567228098298 10.1578960684591 split increased to 2 itime 400239 itsplit 1 acceleration/energy drift too large 5.26879957487070 14.9554992185830 split increased to 2 itime 403068 itsplit 1 acceleration/energy drift too large 6.18212511832475 13.8497003007966 split increased to 2 itime 403703 itsplit 1 acceleration/energy drift too large 3.13574683222475 20.6003491953937 split increased to 2 itime 403986 itsplit 1 acceleration/energy drift too large 4.86642858228489 10.4745895797771 split increased to 2 itime 405458 itsplit 1 acceleration/energy drift too large 9.57678893274423 41.8164349224563 split increased to 2 itime 407330 itsplit 1 acceleration/energy drift too large 5.74643317022720 17.6640554807391 split increased to 2 itime 407858 itsplit 1 acceleration/energy drift too large 8.42855117796255 36.4545138182843 split increased to 2 itime 408162 itsplit 1 acceleration/energy drift too large 2.12413667696868 10.7871231250817 split increased to 2 itime 409232 itsplit 1 acceleration/energy drift too large 4.71100166918187 20.3524236996367 split increased to 2 itime 409536 itsplit 1 acceleration/energy drift too large 6.35337386900691 15.7638626073734 split increased to 2 itime 409911 itsplit 1 Velocities reset to random values, time 81999.80 acceleration/energy drift too large 4.98978628172275 26.9995069999471 split increased to 2 itime 410033 itsplit 1 acceleration/energy drift too large 4.81677407642133 10.3512421931891 split increased to 2 itime 410511 itsplit 1 acceleration/energy drift too large 4.52330948418696 10.3258244589606 split increased to 2 itime 410698 itsplit 1 acceleration/energy drift too large 6.88819219583650 11.0560422631759 split increased to 2 itime 411348 itsplit 1 acceleration/energy drift too large 4.86962350633540 17.0945531822521 split increased to 2 itime 411351 itsplit 1 acceleration/energy drift too large 1.88156696200276 10.3421448806290 split increased to 2 itime 411759 itsplit 1 acceleration/energy drift too large 5.73366917099341 15.3661744697827 split increased to 2 itime 412122 itsplit 1 acceleration/energy drift too large 11.3314904545428 58.8117035957041 split increased to 2 itime 412980 itsplit 1 acceleration/energy drift too large 4.19616087679523 11.3975413678154 split increased to 2 itime 414926 itsplit 1 acceleration/energy drift too large 9.22093351213105 39.9102569263772 split increased to 2 itime 415199 itsplit 1 acceleration/energy drift too large 13.6999565807434 97.1386513239219 split increased to 2 itime 415470 itsplit 1 acceleration/energy drift too large 8.38594431501939 39.1092958788721 split increased to 2 itime 415702 itsplit 1 acceleration/energy drift too large 6.15071490150246 12.8677661513302 split increased to 2 itime 415840 itsplit 1 acceleration/energy drift too large 5.81221726591516 13.4493560133215 split increased to 2 itime 415872 itsplit 1 acceleration/energy drift too large 5.77047191820640 30.6824346361908 split increased to 2 itime 416954 itsplit 1 acceleration/energy drift too large 6.89063540129696 19.9581605868142 split increased to 2 itime 417469 itsplit 1 acceleration/energy drift too large 5.33664948054752 28.2304603771255 split increased to 2 itime 417519 itsplit 1 acceleration/energy drift too large 2.06516833029651 16.8491351660898 split increased to 2 itime 417520 itsplit 1 acceleration/energy drift too large 2.10635687252004 12.2726846527051 split increased to 2 itime 417724 itsplit 1 acceleration/energy drift too large 9.70107182906802 51.4276685346757 split increased to 2 itime 418042 itsplit 1 acceleration/energy drift too large 11.4256124324001 58.2059294231570 split increased to 2 itime 418358 itsplit 1 acceleration/energy drift too large 10.7827002501673 50.8778503669460 split increased to 2 itime 418752 itsplit 1 acceleration/energy drift too large 3.38779869238113 14.2949788584074 split increased to 2 itime 419039 itsplit 1 acceleration/energy drift too large 7.73775161940364 19.0972736713189 split increased to 2 itime 419548 itsplit 1 Velocities reset to random values, time 83999.80 acceleration/energy drift too large 5.68605719055494 21.6155603471239 split increased to 2 itime 420225 itsplit 1 acceleration/energy drift too large 5.68892820627231 19.4118502192566 split increased to 2 itime 420861 itsplit 1 acceleration/energy drift too large 10.0439734218588 47.2487033187966 split increased to 2 itime 421670 itsplit 1 acceleration/energy drift too large 5.47339412743500 33.2829258899845 split increased to 2 itime 422120 itsplit 1 acceleration/energy drift too large 6.19600868142090 19.2464493455467 split increased to 2 itime 422162 itsplit 1 acceleration/energy drift too large 4.42550335198184 13.3002774407281 split increased to 2 itime 422313 itsplit 1 acceleration/energy drift too large 7.61733544602201 19.1646738304554 split increased to 2 itime 424281 itsplit 1 acceleration/energy drift too large 5.51313231984201 13.1304765302765 split increased to 2 itime 429269 itsplit 1 acceleration/energy drift too large 3.89946265645200 13.0965168402541 split increased to 2 itime 429391 itsplit 1 Velocities reset to random values, time 85999.80 acceleration/energy drift too large 3.00944054106349 21.7443452420508 split increased to 2 itime 430461 itsplit 1 acceleration/energy drift too large 14.8954181967819 88.4048105887835 split increased to 2 itime 431823 itsplit 1 acceleration/energy drift too large 9.94176516095727 42.4872497219224 split increased to 2 itime 432022 itsplit 1 acceleration/energy drift too large 6.23470882474163 15.5525453252929 split increased to 2 itime 432171 itsplit 1 acceleration/energy drift too large 5.41918616258370 17.1080467249397 split increased to 2 itime 432500 itsplit 1 acceleration/energy drift too large 2.27676135901298 18.5049601529521 split increased to 2 itime 433330 itsplit 1 acceleration/energy drift too large 7.00769995839438 19.2896079520490 split increased to 2 itime 433613 itsplit 1 acceleration/energy drift too large 6.93690090424629 17.8341756590310 split increased to 2 itime 434441 itsplit 1 acceleration/energy drift too large 5.55354232096533 11.4205064214690 split increased to 2 itime 435356 itsplit 1 acceleration/energy drift too large 5.14853138938794 10.6050654215215 split increased to 2 itime 435618 itsplit 1 acceleration/energy drift too large 6.60092337728288 33.0101512112822 split increased to 2 itime 437350 itsplit 1 Velocities reset to random values, time 87999.80 acceleration/energy drift too large 13.6592896856749 88.9015219630973 split increased to 2 itime 441774 itsplit 1 acceleration/energy drift too large 2.46348004182816 12.3782291996004 split increased to 4 itime 441774 itsplit 2 acceleration/energy drift too large 3.54043967380647 10.0486808607833 split increased to 2 itime 445866 itsplit 1 acceleration/energy drift too large 2.92455430247481 12.6524247842736 split increased to 2 itime 445867 itsplit 1 acceleration/energy drift too large 7.67544554731927 19.4810564394497 split increased to 2 itime 446724 itsplit 1 acceleration/energy drift too large 3.90099766073171 23.3560809141264 split increased to 2 itime 447228 itsplit 1 acceleration/energy drift too large 4.45798668066122 18.9807961373059 split increased to 2 itime 447281 itsplit 1 acceleration/energy drift too large 5.38438019262344 15.3390845045811 split increased to 2 itime 447978 itsplit 1 acceleration/energy drift too large 7.83099699189810 30.8507751399870 split increased to 2 itime 448101 itsplit 1 acceleration/energy drift too large 4.00293276106146 10.8990379064475 split increased to 2 itime 449799 itsplit 1 Velocities reset to random values, time 89999.80 acceleration/energy drift too large 5.44186349482767 11.7812184181700 split increased to 2 itime 450609 itsplit 1 acceleration/energy drift too large 3.69746589967971 26.7797868914454 split increased to 2 itime 450725 itsplit 1 acceleration/energy drift too large 4.90272624177840 15.5522169854892 split increased to 2 itime 451433 itsplit 1 acceleration/energy drift too large 3.82784652554982 10.1898089243181 split increased to 2 itime 451879 itsplit 1 acceleration/energy drift too large 5.56788751877978 11.8970075207578 split increased to 2 itime 452078 itsplit 1 acceleration/energy drift too large 2.76614285514433 10.5797415108156 split increased to 2 itime 453603 itsplit 1 acceleration/energy drift too large 7.25151819919390 20.0896368521627 split increased to 2 itime 453866 itsplit 1 acceleration/energy drift too large 4.69451494698192 14.5495489447828 split increased to 2 itime 455115 itsplit 1 acceleration/energy drift too large 3.38606018946030 15.1745359112982 split increased to 2 itime 459874 itsplit 1 Velocities reset to random values, time 91999.80 acceleration/energy drift too large 7.28381859127254 28.8170158661161 split increased to 2 itime 460048 itsplit 1 acceleration/energy drift too large 5.50560429472906 17.9092464370252 split increased to 2 itime 460057 itsplit 1 acceleration/energy drift too large 4.23591585270680 20.5737691935078 split increased to 2 itime 461251 itsplit 1 acceleration/energy drift too large 2.97364607213663 16.2878430012388 split increased to 2 itime 462933 itsplit 1 acceleration/energy drift too large 6.19520367692832 17.4084279927807 split increased to 2 itime 464563 itsplit 1 acceleration/energy drift too large 4.58270491687804 17.4416067257404 split increased to 2 itime 467590 itsplit 1 acceleration/energy drift too large 5.69178354110884 17.2005257371764 split increased to 2 itime 467903 itsplit 1 Velocities reset to random values, time 93999.80 acceleration/energy drift too large 6.36991829220413 16.7399045121755 split increased to 2 itime 471061 itsplit 1 acceleration/energy drift too large 6.66292893746631 26.6111200024138 split increased to 2 itime 471818 itsplit 1 acceleration/energy drift too large 9.16590331677039 44.3675816236730 split increased to 2 itime 474251 itsplit 1 acceleration/energy drift too large 2.24213841823808 10.6467743867935 split increased to 4 itime 474251 itsplit 1 acceleration/energy drift too large 6.07530930255569 19.3861838883052 split increased to 2 itime 474615 itsplit 1 acceleration/energy drift too large 4.67360320512719 12.2887885754669 split increased to 2 itime 474986 itsplit 1 acceleration/energy drift too large 7.39388547960362 23.3712512346473 split increased to 2 itime 477796 itsplit 1 acceleration/energy drift too large 3.81045958994541 12.1411538393427 split increased to 2 itime 477824 itsplit 1 acceleration/energy drift too large 14.2587939552438 94.1841505100999 split increased to 2 itime 478076 itsplit 1 acceleration/energy drift too large 4.35867205411145 18.7295623271397 split increased to 2 itime 478289 itsplit 1 Velocities reset to random values, time 95999.80 acceleration/energy drift too large 9.85753820722132 42.7191060195763 split increased to 2 itime 480521 itsplit 1 acceleration/energy drift too large 8.12583973580350 29.5642994627241 split increased to 2 itime 480870 itsplit 1 acceleration/energy drift too large 13.9133803334951 88.8021900448253 split increased to 2 itime 481887 itsplit 1 acceleration/energy drift too large 13.9770945592872 89.1611692231718 split increased to 2 itime 482673 itsplit 1 acceleration/energy drift too large 6.42504158721127 20.7530410264628 split increased to 2 itime 483191 itsplit 1 acceleration/energy drift too large 4.91410421910848 16.4803014126304 split increased to 2 itime 483985 itsplit 1 acceleration/energy drift too large 3.95323394703519 10.0091370668373 split increased to 2 itime 484203 itsplit 1 acceleration/energy drift too large 2.27882666315951 11.1731607585690 split increased to 2 itime 484404 itsplit 1 acceleration/energy drift too large 3.94548236930482 12.2148081969839 split increased to 2 itime 484957 itsplit 1 acceleration/energy drift too large 5.80668254820707 20.3726089590318 split increased to 2 itime 485342 itsplit 1 acceleration/energy drift too large 4.49839829765005 12.1140974876646 split increased to 2 itime 485838 itsplit 1 acceleration/energy drift too large 7.02534933565054 20.0475189803911 split increased to 2 itime 488704 itsplit 1 acceleration/energy drift too large 6.09847510591320 27.7575355802442 split increased to 2 itime 488959 itsplit 1 acceleration/energy drift too large 3.14467409999345 24.8978911055659 split increased to 2 itime 489188 itsplit 1 Velocities reset to random values, time 97999.80 acceleration/energy drift too large 5.45496156591142 12.8080092496226 split increased to 2 itime 490079 itsplit 1 acceleration/energy drift too large 4.01837516405972 16.7376477139302 split increased to 2 itime 491192 itsplit 1 acceleration/energy drift too large 3.02913904319764 15.5200565060933 split increased to 2 itime 491194 itsplit 1 acceleration/energy drift too large 6.29165591621433 21.9411176356098 split increased to 2 itime 491333 itsplit 1 acceleration/energy drift too large 6.16037712430891 22.2576029652741 split increased to 2 itime 491816 itsplit 1 acceleration/energy drift too large 6.88356193156306 23.4281341799772 split increased to 2 itime 492025 itsplit 1 acceleration/energy drift too large 8.82246812127039 22.1502942207221 split increased to 2 itime 492336 itsplit 1 acceleration/energy drift too large 2.66397446631173 19.8380799829167 split increased to 2 itime 493122 itsplit 1 acceleration/energy drift too large 4.10704288076487 13.1472900850458 split increased to 2 itime 494424 itsplit 1 acceleration/energy drift too large 4.55356362668030 13.1992717368682 split increased to 2 itime 495279 itsplit 1 acceleration/energy drift too large 2.40735082200164 13.0407729891832 split increased to 2 itime 495296 itsplit 1 acceleration/energy drift too large 7.41267982959629 28.8525924789304 split increased to 2 itime 495622 itsplit 1 acceleration/energy drift too large 6.41694207665455 20.4691503930183 split increased to 2 itime 496512 itsplit 1 acceleration/energy drift too large 5.57535256318552 13.8483568079167 split increased to 2 itime 497533 itsplit 1 acceleration/energy drift too large 6.43140432065003 14.0325507119251 split increased to 2 itime 497623 itsplit 1 acceleration/energy drift too large 4.09127650127437 10.9077688292003 split increased to 2 itime 497756 itsplit 1 acceleration/energy drift too large 3.78353938165421 11.0204224132586 split increased to 2 itime 498054 itsplit 1 acceleration/energy drift too large 2.99416537640353 13.9986800946547 split increased to 2 itime 498424 itsplit 1 acceleration/energy drift too large 6.34072718536181 12.4297537664797 split increased to 2 itime 498504 itsplit 1 acceleration/energy drift too large 6.13931257011917 15.5706797784598 split increased to 2 itime 498754 itsplit 1 acceleration/energy drift too large 2.03701510983962 12.9465923773051 split increased to 2 itime 499086 itsplit 1 Velocities reset to random values, time 99999.80 REMD synchro at 500000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 178.105468750000 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 0.60000 5 ACC 3 270.00000 0.40000 5 ACC 4 280.00000 0.80000 5 ACC 5 290.00000 0.60000 5 ACC 6 300.00000 0.20000 5 ACC 7 310.00000 0.80000 5 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.02959317601332 13.6126190265967 split increased to 2 itime 501459 itsplit 1 acceleration/energy drift too large 3.68807989823371 10.4644702780551 split increased to 2 itime 504143 itsplit 1 acceleration/energy drift too large 3.30501705107850 14.9928110161307 split increased to 2 itime 505141 itsplit 1 acceleration/energy drift too large 4.27125576287522 14.2188081605634 split increased to 2 itime 505944 itsplit 1 acceleration/energy drift too large 5.49595472859528 19.2222438789483 split increased to 2 itime 507460 itsplit 1 acceleration/energy drift too large 3.12532242599198 12.1449988629503 split increased to 2 itime 507690 itsplit 1 acceleration/energy drift too large 4.92733101562694 10.3124778099357 split increased to 2 itime 508285 itsplit 1 Velocities reset to random values, time 101999.80 acceleration/energy drift too large 4.02486555091767 10.1644055036684 split increased to 2 itime 510120 itsplit 1 acceleration/energy drift too large 5.17193091154719 12.5627522548015 split increased to 2 itime 510466 itsplit 1 acceleration/energy drift too large 4.60209363035482 10.5438823186234 split increased to 2 itime 511253 itsplit 1 acceleration/energy drift too large 7.23466582559582 23.3132656444335 split increased to 2 itime 511550 itsplit 1 acceleration/energy drift too large 5.10512455563458 10.8156774918085 split increased to 2 itime 511836 itsplit 1 acceleration/energy drift too large 5.20315759198078 13.2628990977266 split increased to 2 itime 511884 itsplit 1 acceleration/energy drift too large 4.78005534976085 12.2442997564241 split increased to 2 itime 512167 itsplit 1 acceleration/energy drift too large 3.12087114089560 10.4882915279731 split increased to 2 itime 512525 itsplit 1 acceleration/energy drift too large 4.51201860144741 10.5649692285249 split increased to 2 itime 513140 itsplit 1 acceleration/energy drift too large 3.85636644381946 12.7585382931350 split increased to 2 itime 513877 itsplit 1 acceleration/energy drift too large 10.6468633667681 61.7079325561056 split increased to 2 itime 516848 itsplit 1 acceleration/energy drift too large 5.28268213874046 13.7554675795918 split increased to 2 itime 517695 itsplit 1 acceleration/energy drift too large 5.17490461815626 32.7840714946649 split increased to 2 itime 518692 itsplit 1 acceleration/energy drift too large 2.97085304194491 17.9465820095778 split increased to 2 itime 519294 itsplit 1 Velocities reset to random values, time 103999.80 acceleration/energy drift too large 4.25697645576407 14.2760590655210 split increased to 2 itime 520032 itsplit 1 acceleration/energy drift too large 3.11718373853585 20.8804370989476 split increased to 2 itime 521897 itsplit 1 acceleration/energy drift too large 7.03554071583873 19.2572956692297 split increased to 2 itime 526343 itsplit 1 acceleration/energy drift too large 3.98855798884300 14.6329600812598 split increased to 2 itime 526358 itsplit 1 acceleration/energy drift too large 4.77388553625435 18.1903361461846 split increased to 2 itime 526367 itsplit 1 acceleration/energy drift too large 9.28111586617292 49.3775812376357 split increased to 2 itime 527294 itsplit 1 acceleration/energy drift too large 2.87531653979810 13.9781322089187 split increased to 2 itime 527716 itsplit 1 acceleration/energy drift too large 6.41562401286818 33.0032899439757 split increased to 2 itime 527743 itsplit 1 acceleration/energy drift too large 2.48022012401766 14.7666053003183 split increased to 2 itime 529678 itsplit 1 acceleration/energy drift too large 5.76663778639655 12.8106074519363 split increased to 2 itime 529969 itsplit 1 Velocities reset to random values, time 105999.80 acceleration/energy drift too large 4.00266085765521 10.0697042998406 split increased to 2 itime 531668 itsplit 1 acceleration/energy drift too large 6.52529049958738 21.4092103941072 split increased to 2 itime 532342 itsplit 1 acceleration/energy drift too large 1.90883855156555 13.8819412710774 split increased to 2 itime 532931 itsplit 1 acceleration/energy drift too large 3.91455614758431 12.5658384673387 split increased to 2 itime 534599 itsplit 1 acceleration/energy drift too large 5.38134943465112 22.0039497134830 split increased to 2 itime 536223 itsplit 1 acceleration/energy drift too large 5.52745634337144 11.7023761377822 split increased to 2 itime 537297 itsplit 1 acceleration/energy drift too large 4.12665916358978 19.2836716186485 split increased to 2 itime 538136 itsplit 1 acceleration/energy drift too large 4.88428005960397 24.3889276716360 split increased to 2 itime 539032 itsplit 1 acceleration/energy drift too large 5.50667374098110 12.5678714741039 split increased to 2 itime 539138 itsplit 1 Velocities reset to random values, time 107999.80 acceleration/energy drift too large 6.26736189305329 41.5673100662356 split increased to 2 itime 541304 itsplit 1 acceleration/energy drift too large 6.06631465419178 27.2488439753576 split increased to 2 itime 542215 itsplit 1 acceleration/energy drift too large 7.45515899386947 27.4659575192654 split increased to 2 itime 543617 itsplit 1 Velocities reset to random values, time 109999.80 acceleration/energy drift too large 7.56805665191549 33.3421834544186 split increased to 2 itime 551971 itsplit 1 acceleration/energy drift too large 4.08836129839993 16.0557351452040 split increased to 2 itime 552295 itsplit 1 acceleration/energy drift too large 8.90350801700557 36.5132637905209 split increased to 2 itime 553153 itsplit 1 acceleration/energy drift too large 3.86394135918973 15.6399554219104 split increased to 2 itime 553443 itsplit 1 acceleration/energy drift too large 2.81009149317671 20.0584298686373 split increased to 2 itime 555952 itsplit 1 acceleration/energy drift too large 4.07071333644774 10.6782501608805 split increased to 2 itime 557849 itsplit 1 acceleration/energy drift too large 5.75349778087074 15.6104485936550 split increased to 2 itime 559102 itsplit 1 acceleration/energy drift too large 3.48997368450934 23.0787219451678 split increased to 2 itime 559172 itsplit 1 Velocities reset to random values, time 111999.80 acceleration/energy drift too large 3.73443370875608 10.2019630053568 split increased to 2 itime 561006 itsplit 1 acceleration/energy drift too large 6.85889246721373 14.7358423105225 split increased to 2 itime 561175 itsplit 1 acceleration/energy drift too large 4.65233842460228 14.9313087357713 split increased to 2 itime 561444 itsplit 1 acceleration/energy drift too large 5.25282290961204 10.2232557797893 split increased to 2 itime 561497 itsplit 1 acceleration/energy drift too large 3.40067799260836 18.0378507534394 split increased to 2 itime 562551 itsplit 1 acceleration/energy drift too large 4.29452451950854 20.2960124452273 split increased to 2 itime 562716 itsplit 1 acceleration/energy drift too large 4.44556304743286 11.6335791630833 split increased to 2 itime 563208 itsplit 1 acceleration/energy drift too large 4.43422299380342 16.5050588723654 split increased to 2 itime 564990 itsplit 1 acceleration/energy drift too large 5.93961796160273 20.8292363541741 split increased to 2 itime 566174 itsplit 1 acceleration/energy drift too large 5.61109467830912 12.1173556273488 split increased to 2 itime 566184 itsplit 1 acceleration/energy drift too large 3.18605728174925 12.5227633325845 split increased to 2 itime 566335 itsplit 1 acceleration/energy drift too large 6.74141132760484 13.0647938758710 split increased to 2 itime 569358 itsplit 1 acceleration/energy drift too large 3.17927202531743 18.6224983447441 split increased to 4 itime 569358 itsplit 1 Velocities reset to random values, time 113999.80 acceleration/energy drift too large 13.2550980864704 82.1390830457506 split increased to 2 itime 572619 itsplit 1 acceleration/energy drift too large 7.02166513732237 24.7431943337560 split increased to 2 itime 575611 itsplit 1 acceleration/energy drift too large 5.09736730645375 11.6600890248677 split increased to 2 itime 577476 itsplit 1 acceleration/energy drift too large 1.59334960145375 15.8994441472690 split increased to 2 itime 578029 itsplit 1 acceleration/energy drift too large 7.33206749686078 17.8485618620143 split increased to 2 itime 579439 itsplit 1 Velocities reset to random values, time 115999.80 acceleration/energy drift too large 5.88858145054191 10.5428681155506 split increased to 2 itime 581049 itsplit 1 acceleration/energy drift too large 8.05235907274557 38.7580811097186 split increased to 2 itime 581236 itsplit 1 acceleration/energy drift too large 7.12596154192948 19.7341132838073 split increased to 2 itime 581412 itsplit 1 acceleration/energy drift too large 7.11481376975739 22.8848981441934 split increased to 2 itime 583868 itsplit 1 acceleration/energy drift too large 7.18723132225655 20.7111995529729 split increased to 2 itime 585774 itsplit 1 acceleration/energy drift too large 9.28836993791469 41.5232765941437 split increased to 2 itime 586175 itsplit 1 acceleration/energy drift too large 5.16281298447282 12.1748824095806 split increased to 2 itime 586932 itsplit 1 acceleration/energy drift too large 6.18998310255038 16.5559530114100 split increased to 2 itime 587143 itsplit 1 acceleration/energy drift too large 5.05174052581004 10.7293376753050 split increased to 2 itime 588142 itsplit 1 acceleration/energy drift too large 5.14888007035509 23.5403130998774 split increased to 2 itime 589494 itsplit 1 acceleration/energy drift too large 6.99016470526621 26.0193482011312 split increased to 2 itime 589626 itsplit 1 Velocities reset to random values, time 117999.80 acceleration/energy drift too large 6.89685190100605 33.3905188034018 split increased to 2 itime 590155 itsplit 1 acceleration/energy drift too large 3.26993516546691 21.7731451557345 split increased to 2 itime 590291 itsplit 1 acceleration/energy drift too large 3.37680892151916 24.6228127451975 split increased to 2 itime 590409 itsplit 1 acceleration/energy drift too large 4.53976404422536 12.5058223510017 split increased to 2 itime 591157 itsplit 1 acceleration/energy drift too large 6.82018175048431 15.4746575445569 split increased to 2 itime 592808 itsplit 1 acceleration/energy drift too large 10.2275750784186 49.6022275086000 split increased to 2 itime 593205 itsplit 1 acceleration/energy drift too large 5.47434376447913 14.5557701820272 split increased to 2 itime 594555 itsplit 1 acceleration/energy drift too large 8.72736617698358 53.8128565844652 split increased to 2 itime 594843 itsplit 1 acceleration/energy drift too large 1.94050063926102 11.5882180579845 split increased to 4 itime 594843 itsplit 2 acceleration/energy drift too large 3.86479843971020 10.0468444335252 split increased to 2 itime 597973 itsplit 1 acceleration/energy drift too large 6.23525554765170 12.1069424059439 split increased to 2 itime 598882 itsplit 1 acceleration/energy drift too large 3.64242107523450 13.7592737126432 split increased to 2 itime 598980 itsplit 1 acceleration/energy drift too large 6.98008674048710 13.9804660451051 split increased to 2 itime 599378 itsplit 1 acceleration/energy drift too large 2.31138270374148 10.7579429714139 split increased to 2 itime 599567 itsplit 1 acceleration/energy drift too large 2.70348674324109 12.1125663928009 split increased to 2 itime 599568 itsplit 1 Velocities reset to random values, time 119999.80 REMD synchro at 600000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 214.503906250000 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 0.50000 6 ACC 3 270.00000 0.50000 6 ACC 4 280.00000 0.83333 6 ACC 5 290.00000 0.50000 6 ACC 6 300.00000 0.16667 6 ACC 7 310.00000 0.83333 6 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 1.77872449938108 12.4074712572749 split increased to 2 itime 600695 itsplit 1 acceleration/energy drift too large 5.88264006633262 24.0154657363688 split increased to 2 itime 603602 itsplit 1 acceleration/energy drift too large 3.58962993382072 27.3757533986038 split increased to 2 itime 607677 itsplit 1 Velocities reset to random values, time 121999.80 acceleration/energy drift too large 4.78053573858882 15.6385980381927 split increased to 2 itime 610370 itsplit 1 acceleration/energy drift too large 8.17216444671970 18.5571352153736 split increased to 2 itime 610888 itsplit 1 acceleration/energy drift too large 3.02458494696023 21.0678689263434 split increased to 2 itime 610933 itsplit 1 acceleration/energy drift too large 4.89126204892329 11.0822267710705 split increased to 2 itime 615132 itsplit 1 acceleration/energy drift too large 7.88600842148707 41.4264843405944 split increased to 2 itime 615637 itsplit 1 acceleration/energy drift too large 2.32685917333491 11.6345729316180 split increased to 4 itime 615637 itsplit 2 acceleration/energy drift too large 3.79610797363990 11.7985231761999 split increased to 2 itime 616153 itsplit 1 acceleration/energy drift too large 9.53105383072803 38.9926056921474 split increased to 2 itime 617630 itsplit 1 acceleration/energy drift too large 10.0800412776949 43.8888060529705 split increased to 2 itime 619781 itsplit 1 Velocities reset to random values, time 123999.80 acceleration/energy drift too large 2.06683485687040 11.1306074696389 split increased to 2 itime 623099 itsplit 1 acceleration/energy drift too large 6.78374339043441 11.4735505111829 split increased to 2 itime 623318 itsplit 1 acceleration/energy drift too large 2.66952133330569 16.7455693307388 split increased to 2 itime 623669 itsplit 1 acceleration/energy drift too large 4.99402504423781 13.4981957334313 split increased to 2 itime 627485 itsplit 1 acceleration/energy drift too large 4.00483142537483 12.8763698778062 split increased to 2 itime 627891 itsplit 1 acceleration/energy drift too large 3.41970343605932 19.0808135246891 split increased to 2 itime 628389 itsplit 1 acceleration/energy drift too large 8.43670870268743 22.9626740420243 split increased to 2 itime 629260 itsplit 1 acceleration/energy drift too large 6.73002663531179 18.8484906626213 split increased to 2 itime 629315 itsplit 1 Velocities reset to random values, time 125999.80 acceleration/energy drift too large 6.06942960228455 17.6382085207961 split increased to 2 itime 630702 itsplit 1 acceleration/energy drift too large 3.20151637609958 10.3669121959245 split increased to 2 itime 630733 itsplit 1 acceleration/energy drift too large 4.90307597081948 18.3289101962260 split increased to 2 itime 630735 itsplit 1 acceleration/energy drift too large 2.34878757026214 11.3967422946692 split increased to 2 itime 634230 itsplit 1 acceleration/energy drift too large 7.92272362812657 29.6676944772035 split increased to 2 itime 635786 itsplit 1 acceleration/energy drift too large 6.05807391008262 17.2322703067828 split increased to 2 itime 637043 itsplit 1 acceleration/energy drift too large 6.73482418523891 32.2825943492874 split increased to 2 itime 637843 itsplit 1 acceleration/energy drift too large 2.21519730418305 13.7227954170196 split increased to 2 itime 639307 itsplit 1 Velocities reset to random values, time 127999.80 acceleration/energy drift too large 4.75791164787478 16.7646782600610 split increased to 2 itime 641315 itsplit 1 acceleration/energy drift too large 3.95626908616688 11.5327602186747 split increased to 2 itime 642275 itsplit 1 acceleration/energy drift too large 5.91305147667457 13.6971789331280 split increased to 2 itime 642368 itsplit 1 acceleration/energy drift too large 5.13234276888079 18.0631497477260 split increased to 2 itime 642796 itsplit 1 acceleration/energy drift too large 5.66702598585662 18.4785500465566 split increased to 2 itime 643066 itsplit 1 acceleration/energy drift too large 2.17312690963991 10.7260396229272 split increased to 2 itime 643761 itsplit 1 acceleration/energy drift too large 4.60735553635725 13.2235244542801 split increased to 2 itime 644134 itsplit 1 acceleration/energy drift too large 4.46912306264459 12.5537841959807 split increased to 2 itime 647110 itsplit 1 acceleration/energy drift too large 4.31910983586121 13.4763576495311 split increased to 2 itime 647423 itsplit 1 acceleration/energy drift too large 6.15080981623952 12.3734910616574 split increased to 2 itime 649593 itsplit 1 acceleration/energy drift too large 8.47510626128469 15.7347604355732 split increased to 2 itime 649872 itsplit 1 Velocities reset to random values, time 129999.80 acceleration/energy drift too large 7.37874587405585 19.8100459966226 split increased to 2 itime 650788 itsplit 1 acceleration/energy drift too large 6.87302002028736 12.6162486455940 split increased to 2 itime 651821 itsplit 1 acceleration/energy drift too large 9.33549496953655 41.6242428328701 split increased to 2 itime 653711 itsplit 1 acceleration/energy drift too large 2.59208333544832 12.1413471360919 split increased to 4 itime 653711 itsplit 1 acceleration/energy drift too large 4.26218558511195 11.4332171394728 split increased to 2 itime 656547 itsplit 1 acceleration/energy drift too large 12.1784176633852 66.8018381797311 split increased to 2 itime 657494 itsplit 1 acceleration/energy drift too large 3.02450301806804 16.5688272440621 split increased to 4 itime 657494 itsplit 2 acceleration/energy drift too large 4.78609451007503 24.3549324795919 split increased to 2 itime 657955 itsplit 1 acceleration/energy drift too large 2.24852693223516 12.8599563208415 split increased to 2 itime 658204 itsplit 1 acceleration/energy drift too large 5.04555179752892 21.5232797057494 split increased to 2 itime 658972 itsplit 1 acceleration/energy drift too large 5.28370556622501 19.4610384518756 split increased to 2 itime 659044 itsplit 1 acceleration/energy drift too large 3.83120712320267 11.0106971552591 split increased to 2 itime 659865 itsplit 1 Velocities reset to random values, time 131999.80 acceleration/energy drift too large 4.50608191118794 13.2702631021495 split increased to 2 itime 660612 itsplit 1 acceleration/energy drift too large 3.78467051913421 13.0475094161357 split increased to 2 itime 661570 itsplit 1 acceleration/energy drift too large 9.07175173262545 31.9959670190331 split increased to 2 itime 662188 itsplit 1 acceleration/energy drift too large 5.36082918320779 12.4630100461443 split increased to 2 itime 663507 itsplit 1 acceleration/energy drift too large 4.99639757953075 15.9066355649835 split increased to 2 itime 664749 itsplit 1 acceleration/energy drift too large 2.39213997817477 18.1637785135747 split increased to 2 itime 668643 itsplit 1 acceleration/energy drift too large 6.47475213155957 21.2130538748616 split increased to 2 itime 668848 itsplit 1 Velocities reset to random values, time 133999.80 acceleration/energy drift too large 6.43757618167361 12.0059434634429 split increased to 2 itime 671951 itsplit 1 acceleration/energy drift too large 2.08484455615955 11.2213110560434 split increased to 2 itime 673738 itsplit 1 acceleration/energy drift too large 5.72607749941730 37.7145234283330 split increased to 2 itime 678251 itsplit 1 acceleration/energy drift too large 6.40262729575667 25.7191334185357 split increased to 2 itime 679585 itsplit 1 Velocities reset to random values, time 135999.80 acceleration/energy drift too large 13.4028575204491 80.5140346375108 split increased to 2 itime 680555 itsplit 1 acceleration/energy drift too large 5.29533863701241 18.4693222302732 split increased to 2 itime 681889 itsplit 1 acceleration/energy drift too large 1.62890981550056 15.9709216457443 split increased to 2 itime 682284 itsplit 1 acceleration/energy drift too large 6.48378842694110 18.1414213363773 split increased to 2 itime 683711 itsplit 1 acceleration/energy drift too large 2.80883760847397 11.5542257950960 split increased to 2 itime 683904 itsplit 1 acceleration/energy drift too large 2.86887988513499 15.7334171694202 split increased to 2 itime 685027 itsplit 1 acceleration/energy drift too large 5.24034324355919 19.3308059467827 split increased to 2 itime 686490 itsplit 1 acceleration/energy drift too large 7.54715143270644 22.0945207786007 split increased to 2 itime 687295 itsplit 1 acceleration/energy drift too large 6.76224455777162 30.9424397639613 split increased to 2 itime 688058 itsplit 1 acceleration/energy drift too large 5.84240204955811 16.2279250280224 split increased to 2 itime 689146 itsplit 1 acceleration/energy drift too large 5.57982284762158 14.9515643445569 split increased to 2 itime 689166 itsplit 1 Velocities reset to random values, time 137999.80 acceleration/energy drift too large 5.79240883356486 22.9082874457296 split increased to 2 itime 690261 itsplit 1 acceleration/energy drift too large 3.65368907968053 10.1354307155059 split increased to 2 itime 694937 itsplit 1 acceleration/energy drift too large 9.57109038854307 42.2958073417374 split increased to 2 itime 695563 itsplit 1 acceleration/energy drift too large 5.54423707218960 15.0740432856712 split increased to 2 itime 695995 itsplit 1 acceleration/energy drift too large 1.95236451164645 10.7120471320801 split increased to 2 itime 696147 itsplit 1 acceleration/energy drift too large 2.85995344495863 14.0226812455308 split increased to 2 itime 696211 itsplit 1 acceleration/energy drift too large 6.36831125441389 24.1401286131266 split increased to 2 itime 698676 itsplit 1 Velocities reset to random values, time 139999.80 REMD synchro at 700000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 249.984375000000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 0.000000000000000E+000 NREP 16 ACC 1 250.00000 0.57143 7 ACC 2 260.00000 0.42857 7 ACC 3 270.00000 0.57143 7 ACC 4 280.00000 0.85714 7 ACC 5 290.00000 0.42857 7 ACC 6 300.00000 0.28571 7 ACC 7 310.00000 0.71429 7 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 0.000000000000000E+000 acceleration/energy drift too large 5.93046557857084 16.3488706656561 split increased to 2 itime 701195 itsplit 1 acceleration/energy drift too large 3.50228415343861 12.2000170250801 split increased to 2 itime 701599 itsplit 1 acceleration/energy drift too large 4.44789216261540 14.5099923312658 split increased to 2 itime 701866 itsplit 1 acceleration/energy drift too large 4.91055640990175 11.7132368545146 split increased to 2 itime 703068 itsplit 1 acceleration/energy drift too large 3.11103569262104 22.7165834144515 split increased to 2 itime 705470 itsplit 1 acceleration/energy drift too large 4.93839845358181 12.0395323817780 split increased to 2 itime 705976 itsplit 1 acceleration/energy drift too large 1.57721662347655 10.1545836049306 split increased to 2 itime 705977 itsplit 1 acceleration/energy drift too large 6.46586444120768 17.7781290280736 split increased to 2 itime 706320 itsplit 1 acceleration/energy drift too large 7.34894580941251 12.6660014519554 split increased to 2 itime 706452 itsplit 1 acceleration/energy drift too large 5.36894291194152 14.6923322488453 split increased to 2 itime 706542 itsplit 1 acceleration/energy drift too large 11.5020201779919 53.9345839409072 split increased to 2 itime 706636 itsplit 1 Velocities reset to random values, time 141999.80 acceleration/energy drift too large 2.83749699541512 10.3434991784070 split increased to 2 itime 710296 itsplit 1 acceleration/energy drift too large 4.40216800100225 13.8248237713886 split increased to 2 itime 710571 itsplit 1 acceleration/energy drift too large 11.2796727547930 50.3063498934622 split increased to 2 itime 714074 itsplit 1 acceleration/energy drift too large 2.64222690743023 11.3557114830580 split increased to 4 itime 714074 itsplit 2 acceleration/energy drift too large 9.06933096115893 37.1396934478744 split increased to 2 itime 714238 itsplit 1 acceleration/energy drift too large 12.5417898911728 79.8295069540954 split increased to 2 itime 716120 itsplit 1 acceleration/energy drift too large 7.42895763687695 20.9106037784401 split increased to 2 itime 718995 itsplit 1 acceleration/energy drift too large 4.62996709129260 13.2403727277877 split increased to 2 itime 719117 itsplit 1 acceleration/energy drift too large 6.88408541110256 26.4196183863944 split increased to 2 itime 719357 itsplit 1 Velocities reset to random values, time 143999.80 acceleration/energy drift too large 7.79663987450929 15.8614919998636 split increased to 2 itime 720948 itsplit 1 acceleration/energy drift too large 5.46634544860701 17.6569277587810 split increased to 2 itime 722021 itsplit 1 acceleration/energy drift too large 2.96765526152086 17.2559643691889 split increased to 2 itime 723101 itsplit 1 acceleration/energy drift too large 6.91025846743838 24.6615251936640 split increased to 2 itime 723503 itsplit 1 acceleration/energy drift too large 5.82248602990239 15.9572486017575 split increased to 2 itime 726344 itsplit 1 Velocities reset to random values, time 145999.80 acceleration/energy drift too large 5.60281773307065 11.6053841486984 split increased to 2 itime 732145 itsplit 1 acceleration/energy drift too large 7.98335131094130 41.8976646011784 split increased to 2 itime 732679 itsplit 1 acceleration/energy drift too large 8.08372147779232 24.4266913073025 split increased to 2 itime 733171 itsplit 1 acceleration/energy drift too large 7.49109943717629 24.0926497795650 split increased to 2 itime 736182 itsplit 1 acceleration/energy drift too large 2.32064356333335 14.8150740793836 split increased to 2 itime 736183 itsplit 1 acceleration/energy drift too large 4.49997484570044 10.3979695338111 split increased to 2 itime 736348 itsplit 1 acceleration/energy drift too large 3.62623216895727 27.8715915625501 split increased to 2 itime 736481 itsplit 1 acceleration/energy drift too large 6.80986751447928 23.8303442332054 split increased to 2 itime 736740 itsplit 1 acceleration/energy drift too large 4.12820614194935 12.8362039200978 split increased to 2 itime 737227 itsplit 1 acceleration/energy drift too large 5.48776665622207 27.6090497566700 split increased to 2 itime 738655 itsplit 1 acceleration/energy drift too large 7.10004362034608 33.0982203426756 split increased to 2 itime 739757 itsplit 1 Velocities reset to random values, time 147999.80 acceleration/energy drift too large 2.22834573912179 15.3278299811857 split increased to 2 itime 741497 itsplit 1 acceleration/energy drift too large 7.08435491493409 11.4498642303261 split increased to 2 itime 743383 itsplit 1 acceleration/energy drift too large 7.37342604084222 21.8994225640830 split increased to 2 itime 745235 itsplit 1 acceleration/energy drift too large 7.88187630828904 20.9697038741962 split increased to 2 itime 747472 itsplit 1 acceleration/energy drift too large 4.99924407470474 16.8009268890310 split increased to 2 itime 747618 itsplit 1 acceleration/energy drift too large 7.19731074318911 30.3208788285892 split increased to 2 itime 748217 itsplit 1 Velocities reset to random values, time 149999.80 acceleration/energy drift too large 2.87860232607083 19.1645526288885 split increased to 2 itime 751538 itsplit 1 acceleration/energy drift too large 5.13559769815624 16.5159686555505 split increased to 2 itime 753584 itsplit 1 acceleration/energy drift too large 2.27632149203717 11.9349661851980 split increased to 2 itime 754101 itsplit 1 acceleration/energy drift too large 10.3945093500895 49.3330792084864 split increased to 2 itime 754497 itsplit 1 acceleration/energy drift too large 4.06954673546619 12.1543456759703 split increased to 2 itime 757882 itsplit 1 acceleration/energy drift too large 3.20304100491877 23.7855130860363 split increased to 2 itime 758147 itsplit 1 acceleration/energy drift too large 13.1319230131996 72.4493522697793 split increased to 2 itime 759378 itsplit 1 Velocities reset to random values, time 151999.80 acceleration/energy drift too large 6.01986125466816 10.4930536375245 split increased to 2 itime 760753 itsplit 1 acceleration/energy drift too large 6.27432720710977 33.2394644755370 split increased to 2 itime 763709 itsplit 1 acceleration/energy drift too large 3.44887929408789 10.4893825875809 split increased to 2 itime 763765 itsplit 1 acceleration/energy drift too large 4.38522760747253 10.4384977574232 split increased to 2 itime 766106 itsplit 1 acceleration/energy drift too large 6.73459105727101 19.5588031108727 split increased to 2 itime 766401 itsplit 1 acceleration/energy drift too large 4.78507083844614 16.1478873743693 split increased to 2 itime 767098 itsplit 1 acceleration/energy drift too large 4.38346008853357 11.4290894558621 split increased to 2 itime 767548 itsplit 1 acceleration/energy drift too large 3.56093353695383 14.8397172304161 split increased to 2 itime 767869 itsplit 1 acceleration/energy drift too large 6.32679076878958 23.4911514270911 split increased to 2 itime 768997 itsplit 1 acceleration/energy drift too large 2.85058721651810 20.3719477641668 split increased to 2 itime 769401 itsplit 1 Velocities reset to random values, time 153999.80 acceleration/energy drift too large 4.71517684080138 18.4888930476362 split increased to 2 itime 770039 itsplit 1 acceleration/energy drift too large 4.50946914456197 10.8304126585485 split increased to 2 itime 770352 itsplit 1 acceleration/energy drift too large 4.17783679213027 10.1280553343560 split increased to 2 itime 771324 itsplit 1 acceleration/energy drift too large 5.53737373877983 17.4545145176496 split increased to 2 itime 771995 itsplit 1 acceleration/energy drift too large 6.39346038396757 15.4648440595333 split increased to 2 itime 772323 itsplit 1 acceleration/energy drift too large 4.60129015404501 16.3203786684519 split increased to 2 itime 772498 itsplit 1 acceleration/energy drift too large 5.04968718758489 17.1768851479124 split increased to 2 itime 775081 itsplit 1 acceleration/energy drift too large 3.92091671455242 10.6455797535465 split increased to 2 itime 776480 itsplit 1 acceleration/energy drift too large 6.86012390966314 23.9838314953939 split increased to 2 itime 776824 itsplit 1 acceleration/energy drift too large 6.16267864349347 25.5827788364359 split increased to 2 itime 778759 itsplit 1 acceleration/energy drift too large 2.93814449663803 18.3435346351630 split increased to 2 itime 778919 itsplit 1 acceleration/energy drift too large 5.83622716057804 15.7742731520468 split increased to 2 itime 778959 itsplit 1 acceleration/energy drift too large 7.67398664716389 13.5060116768786 split increased to 2 itime 779750 itsplit 1 Velocities reset to random values, time 155999.80 acceleration/energy drift too large 4.85804512921091 11.5631447667968 split increased to 2 itime 780304 itsplit 1 acceleration/energy drift too large 4.45594582280389 17.5306664891085 split increased to 2 itime 780333 itsplit 1 acceleration/energy drift too large 4.44276794470482 10.0257180285181 split increased to 2 itime 780448 itsplit 1 acceleration/energy drift too large 4.24605527797729 14.3572375009239 split increased to 2 itime 780850 itsplit 1 acceleration/energy drift too large 2.84040242431037 16.7586098786126 split increased to 2 itime 781512 itsplit 1 acceleration/energy drift too large 5.88078597927656 17.1693892574872 split increased to 2 itime 783895 itsplit 1 acceleration/energy drift too large 4.64799726459311 12.5965473279487 split increased to 2 itime 784609 itsplit 1 acceleration/energy drift too large 7.49617834646005 20.0903113588697 split increased to 2 itime 784891 itsplit 1 acceleration/energy drift too large 2.36895390494312 10.3895892928064 split increased to 2 itime 784900 itsplit 1 acceleration/energy drift too large 5.74710328002566 18.2734552699177 split increased to 2 itime 787625 itsplit 1 acceleration/energy drift too large 4.27525173857317 11.8800720194965 split increased to 2 itime 788385 itsplit 1 acceleration/energy drift too large 2.44187443065912 21.3424294945298 split increased to 2 itime 788427 itsplit 1 Velocities reset to random values, time 157999.80 acceleration/energy drift too large 5.06628610509479 19.4870647563858 split increased to 2 itime 790296 itsplit 1 acceleration/energy drift too large 3.33651836294132 20.1179656016631 split increased to 2 itime 791097 itsplit 1 acceleration/energy drift too large 1.88565251614108 11.4025097324082 split increased to 2 itime 791682 itsplit 1 acceleration/energy drift too large 7.41937722143516 26.4336335028364 split increased to 2 itime 792827 itsplit 1 acceleration/energy drift too large 11.4734442294536 55.0654793475296 split increased to 2 itime 795270 itsplit 1 acceleration/energy drift too large 5.15454508658223 10.5510612909391 split increased to 2 itime 797107 itsplit 1 acceleration/energy drift too large 5.16390363252534 12.6191535520128 split increased to 2 itime 797896 itsplit 1 acceleration/energy drift too large 10.9556896542559 66.3975354544561 split increased to 2 itime 798567 itsplit 1 acceleration/energy drift too large 5.40918233810329 10.9964018365213 split increased to 2 itime 799427 itsplit 1 acceleration/energy drift too large 12.4013640466110 54.5241516641713 split increased to 2 itime 799822 itsplit 1 acceleration/energy drift too large 2.87214042860057 12.4642037907085 split increased to 4 itime 799822 itsplit 2 Velocities reset to random values, time 159999.80 REMD synchro at 800000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 285.488281250000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.62500 8 ACC 2 260.00000 0.50000 8 ACC 3 270.00000 0.50000 8 ACC 4 280.00000 0.87500 8 ACC 5 290.00000 0.50000 8 ACC 6 300.00000 0.25000 8 ACC 7 310.00000 0.62500 8 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 6.38982616538168 14.0111080703752 split increased to 2 itime 800101 itsplit 1 acceleration/energy drift too large 4.14027589595500 11.4170555687485 split increased to 2 itime 800790 itsplit 1 acceleration/energy drift too large 9.20840581119302 42.4300210835148 split increased to 2 itime 802023 itsplit 1 acceleration/energy drift too large 2.71108520880328 17.5466825246406 split increased to 2 itime 803601 itsplit 1 acceleration/energy drift too large 2.91997608530412 16.5729129673690 split increased to 2 itime 806567 itsplit 1 acceleration/energy drift too large 3.68606668257559 10.9362083879882 split increased to 2 itime 806577 itsplit 1 acceleration/energy drift too large 5.38063545727392 13.0147643904552 split increased to 2 itime 807011 itsplit 1 acceleration/energy drift too large 4.86595853979309 11.0143840216691 split increased to 2 itime 809108 itsplit 1 Velocities reset to random values, time 161999.80 acceleration/energy drift too large 4.97656218622521 18.7139462518978 split increased to 2 itime 810046 itsplit 1 acceleration/energy drift too large 2.80071335902289 19.1098244029923 split increased to 2 itime 816741 itsplit 1 acceleration/energy drift too large 1.57171853933185 14.7874296786375 split increased to 2 itime 819053 itsplit 1 Velocities reset to random values, time 163999.80 acceleration/energy drift too large 4.83593381802535 11.4299473572968 split increased to 2 itime 821082 itsplit 1 acceleration/energy drift too large 4.82642498526119 13.4220251557056 split increased to 2 itime 822588 itsplit 1 acceleration/energy drift too large 4.86338868862978 11.7045852636132 split increased to 2 itime 822763 itsplit 1 acceleration/energy drift too large 3.70728698019442 11.5748493847335 split increased to 2 itime 823413 itsplit 1 acceleration/energy drift too large 3.95295212335654 12.1103454586233 split increased to 2 itime 826156 itsplit 1 acceleration/energy drift too large 4.84025202063181 20.7429200825696 split increased to 2 itime 826432 itsplit 1 Velocities reset to random values, time 165999.80 acceleration/energy drift too large 5.13882882159655 20.4967449360619 split increased to 2 itime 830695 itsplit 1 acceleration/energy drift too large 5.27825612684845 28.7806468475984 split increased to 2 itime 833316 itsplit 1 acceleration/energy drift too large 6.20814391914971 29.6061899268495 split increased to 2 itime 833963 itsplit 1 acceleration/energy drift too large 2.70773071318708 15.5069987555061 split increased to 2 itime 837774 itsplit 1 acceleration/energy drift too large 4.03149984931755 10.0656102731350 split increased to 2 itime 839443 itsplit 1 acceleration/energy drift too large 5.64345675065509 21.8247880007059 split increased to 2 itime 839681 itsplit 1 Velocities reset to random values, time 167999.80 acceleration/energy drift too large 4.69132067408565 10.8783809110459 split increased to 2 itime 841354 itsplit 1 acceleration/energy drift too large 4.95512230447669 12.8120527542717 split increased to 2 itime 842814 itsplit 1 acceleration/energy drift too large 2.49929373087501 13.1164599253656 split increased to 2 itime 846183 itsplit 1 acceleration/energy drift too large 4.02589639117982 10.0187602662072 split increased to 2 itime 846809 itsplit 1 acceleration/energy drift too large 6.28134978186297 15.0563320815804 split increased to 2 itime 847881 itsplit 1 acceleration/energy drift too large 5.90885364444279 15.5103421149442 split increased to 2 itime 847935 itsplit 1 acceleration/energy drift too large 2.89407661922939 23.7470580752899 split increased to 2 itime 848002 itsplit 1 Velocities reset to random values, time 169999.80 acceleration/energy drift too large 2.20847104732558 14.9938466618668 split increased to 2 itime 851316 itsplit 1 acceleration/energy drift too large 9.29819509824809 36.8466541613356 split increased to 2 itime 852161 itsplit 1 acceleration/energy drift too large 5.34608327107558 12.2267249729833 split increased to 2 itime 852367 itsplit 1 acceleration/energy drift too large 7.74669942262979 23.1114195705199 split increased to 2 itime 852885 itsplit 1 acceleration/energy drift too large 4.48160873110114 11.4985883221532 split increased to 2 itime 854469 itsplit 1 acceleration/energy drift too large 4.33453883577452 12.0646422977711 split increased to 2 itime 859985 itsplit 1 acceleration/energy drift too large 5.75094004222132 16.7079862095291 split increased to 2 itime 859991 itsplit 1 Velocities reset to random values, time 171999.80 acceleration/energy drift too large 17.5859051008176 127.961843631841 split increased to 2 itime 861368 itsplit 1 acceleration/energy drift too large 3.08588945210958 20.1741435818853 split increased to 2 itime 862361 itsplit 1 acceleration/energy drift too large 3.80444264659922 10.7346391225929 split increased to 2 itime 864084 itsplit 1 acceleration/energy drift too large 8.50804119298306 29.8310583678372 split increased to 2 itime 865057 itsplit 1 acceleration/energy drift too large 10.7900732799642 43.7887689148419 split increased to 2 itime 868027 itsplit 1 Velocities reset to random values, time 173999.80 acceleration/energy drift too large 4.43609744291397 23.2381566778779 split increased to 2 itime 870794 itsplit 1 acceleration/energy drift too large 2.77507956919091 12.9411071827373 split increased to 2 itime 873419 itsplit 1 acceleration/energy drift too large 4.28904465352887 12.0029911148012 split increased to 2 itime 875591 itsplit 1 acceleration/energy drift too large 3.11749826162068 10.8622265628500 split increased to 2 itime 876577 itsplit 1 acceleration/energy drift too large 3.70106234255028 16.8969754572951 split increased to 2 itime 877955 itsplit 1 acceleration/energy drift too large 3.26923106665625 12.9959236803703 split increased to 2 itime 878919 itsplit 1 Velocities reset to random values, time 175999.80 acceleration/energy drift too large 15.8196809012077 97.3854633800309 split increased to 2 itime 880117 itsplit 1 acceleration/energy drift too large 7.52884596253747 17.8026315304973 split increased to 2 itime 881394 itsplit 1 acceleration/energy drift too large 3.79473381050383 10.6290104459350 split increased to 2 itime 881910 itsplit 1 acceleration/energy drift too large 10.3673138930918 49.2420982670958 split increased to 2 itime 885631 itsplit 1 acceleration/energy drift too large 12.2991967136082 80.9459880245008 split increased to 2 itime 885966 itsplit 1 acceleration/energy drift too large 5.24599104657334 17.4420361266843 split increased to 2 itime 886015 itsplit 1 acceleration/energy drift too large 7.38609922912284 31.0171040946429 split increased to 2 itime 886558 itsplit 1 acceleration/energy drift too large 6.14320257659810 22.4261700557738 split increased to 2 itime 889815 itsplit 1 acceleration/energy drift too large 5.11862435901591 15.6347494880867 split increased to 2 itime 889921 itsplit 1 Velocities reset to random values, time 177999.80 acceleration/energy drift too large 3.91370387215909 12.2391311245022 split increased to 2 itime 890045 itsplit 1 acceleration/energy drift too large 6.37973522982974 23.8648614403877 split increased to 2 itime 890069 itsplit 1 acceleration/energy drift too large 5.56635092306949 12.6241158439758 split increased to 2 itime 891331 itsplit 1 acceleration/energy drift too large 3.75268897476799 12.1575580035970 split increased to 2 itime 892518 itsplit 1 acceleration/energy drift too large 4.43937575439957 22.7722492049640 split increased to 2 itime 892802 itsplit 1 acceleration/energy drift too large 10.6241876598926 45.9953000664938 split increased to 2 itime 895411 itsplit 1 acceleration/energy drift too large 2.39962345129468 19.2569996056086 split increased to 2 itime 896287 itsplit 1 acceleration/energy drift too large 5.47353447683182 16.5933524361732 split increased to 2 itime 897036 itsplit 1 acceleration/energy drift too large 6.81362692943530 14.5829361927480 split increased to 2 itime 898189 itsplit 1 acceleration/energy drift too large 1.00734609186052 10.7635986048675 split increased to 2 itime 898647 itsplit 1 Velocities reset to random values, time 179999.80 REMD synchro at 900000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 REMD gather times= 321.027343750000 0.000000000000000E+000 REMD writing rst time= 0.000000000000000E+000 REMD writing traj time= 3.906250000000000E-003 NREP 16 ACC 1 250.00000 0.55556 9 ACC 2 260.00000 0.44444 9 ACC 3 270.00000 0.55556 9 ACC 4 280.00000 0.77778 9 ACC 5 290.00000 0.44444 9 ACC 6 300.00000 0.33333 9 ACC 7 310.00000 0.66667 9 REMD scatter time= 0.000000000000000E+000 REMD exchange time= 3.906250000000000E-003 acceleration/energy drift too large 4.09600332175736 24.1403659075263 split increased to 2 itime 900254 itsplit 1 acceleration/energy drift too large 5.43805032742437 15.7288034718753 split increased to 2 itime 900366 itsplit 1 acceleration/energy drift too large 4.19676251286341 13.2249412720939 split increased to 2 itime 900900 itsplit 1 acceleration/energy drift too large 3.66831898362625 17.2452353330407 split increased to 2 itime 902349 itsplit 1 acceleration/energy drift too large 3.99500825743902 22.2447701986294 split increased to 2 itime 902723 itsplit 1 acceleration/energy drift too large 5.28533241554909 17.3164410718493 split increased to 2 itime 904013 itsplit 1 acceleration/energy drift too large 4.81570551600218 10.4955545810156 split increased to 2 itime 908078 itsplit 1 Velocities reset to random values, time 181999.80 acceleration/energy drift too large 3.41579550202011 12.4573417227440 split increased to 2 itime 910753 itsplit 1 acceleration/energy drift too large 2.03008057515268 14.4886311320402 split increased to 2 itime 911038 itsplit 1 acceleration/energy drift too large 3.03786301929757 15.3730866067150 split increased to 2 itime 912949 itsplit 1 acceleration/energy drift too large 8.48315313835493 46.3803115244135 split increased to 2 itime 913057 itsplit 1 acceleration/energy drift too large 2.13274342487333 12.7744807785303 split increased to 2 itime 916654 itsplit 1 acceleration/energy drift too large 4.90931864598165 12.4882248279962 split increased to 2 itime 918104 itsplit 1 acceleration/energy drift too large 2.86506890460627 16.6375303650656 split increased to 2 itime 918354 itsplit 1 acceleration/energy drift too large 4.50859238700249 12.1016065772025 split increased to 2 itime 919089 itsplit 1 Velocities reset to random values, time 183999.80 acceleration/energy drift too large 5.77510767804689 19.1883388067014 split increased to 2 itime 922570 itsplit 1 acceleration/energy drift too large 2.14043371204570 13.3402348577469 split increased to 2 itime 922792 itsplit 1 acceleration/energy drift too large 2.21805198341595 19.1959381228315 split increased to 2 itime 923365 itsplit 1 acceleration/energy drift too large 12.2171701249866 69.0188607238379 split increased to 2 itime 925745 itsplit 1 acceleration/energy drift too large 3.12092073616893 21.9395715298105 split increased to 2 itime 927279 itsplit 1 acceleration/energy drift too large 3.32499002954176 12.1891007877187 split increased to 2 itime 929095 itsplit 1 Velocities reset to random values, time 185999.80 acceleration/energy drift too large 2.11452261552359 10.9719743927947 split increased to 2 itime 930139 itsplit 1 acceleration/energy drift too large 2.66290633598862 15.1419462949289 split increased to 2 itime 930378 itsplit 1 acceleration/energy drift too large 3.77162633900425 16.3516792148038 split increased to 2 itime 932427 itsplit 1 acceleration/energy drift too large 4.98862215297974 13.7814488631940 split increased to 2 itime 933132 itsplit 1 acceleration/energy drift too large 8.66546969942739 34.7313541672667 split increased to 2 itime 935891 itsplit 1 acceleration/energy drift too large 2.75532205708844 17.2182214080188 split increased to 2 itime 936560 itsplit 1 acceleration/energy drift too large 3.36601164759325 14.7095917722228 split increased to 2 itime 936814 itsplit 1 acceleration/energy drift too large 6.29744618912871 25.3289625636467 split increased to 2 itime 936923 itsplit 1 acceleration/energy drift too large 3.29188848530177 11.3180878156024 split increased to 2 itime 938516 itsplit 1 Velocities reset to random values, time 187999.80 acceleration/energy drift too large 7.45060497304771 19.1056835363473 split increased to 2 itime 941055 itsplit 1 acceleration/energy drift too large 1.70927865281569 15.4276134067700 split increased to 2 itime 941594 itsplit 1 acceleration/energy drift too large 2.79520554599676 16.5866162824307 split increased to 2 itime 942140 itsplit 1 acceleration/energy drift too large 5.72086722335302 16.1982859112045 split increased to 2 itime 942211 itsplit 1 acceleration/energy drift too large 9.26184595271055 43.3725049475285 split increased to 2 itime 945636 itsplit 1 acceleration/energy drift too large 5.28792409397115 22.4304375258818 split increased to 2 itime 945939 itsplit 1 acceleration/energy drift too large 6.39915602440857 19.3893760838846 split increased to 2 itime 946132 itsplit 1 acceleration/energy drift too large 2.90339511393574 21.9254360390714 split increased to 2 itime 946175 itsplit 1 acceleration/energy drift too large 4.65413402031297 11.6411815863245 split increased to 2 itime 949174 itsplit 1 Velocities reset to random values, time 189999.80 acceleration/energy drift too large 9.39335776390491 39.2467283807493 split increased to 2 itime 955601 itsplit 1 acceleration/energy drift too large 2.11476948097336 12.1647056607480 split increased to 2 itime 955808 itsplit 1 acceleration/energy drift too large 10.4478114809711 51.2481138788660 split increased to 2 itime 955869 itsplit 1 acceleration/energy drift too large 8.52454654017668 16.3972254869401 split increased to 2 itime 957044 itsplit 1 acceleration/energy drift too large 10.9620368452827 61.3432352687953 split increased to 2 itime 958041 itsplit 1 Velocities reset to random values, time 191999.80 acceleration/energy drift too large 3.49304175291247 12.4467149370136 split increased to 2 itime 960919 itsplit 1 acceleration/energy drift too large 3.51981498723119 12.3098727856934 split increased to 2 itime 961029 itsplit 1 acceleration/energy drift too large 5.40027540039806 13.0168704833841 split increased to 2 itime 963432 itsplit 1 acceleration/energy drift too large 10.0197203285980 38.3006166618357 split increased to 2 itime 964146 itsplit 1 acceleration/energy drift too large 1.65041805282890 12.5343766511639 split increased to 2 itime 964147 itsplit 1 acceleration/energy drift too large 3.05706826690202 12.0581646153993 split increased to 2 itime 968149 itsplit 1 acceleration/energy drift too large 1.97484843301173 11.0055349772362 split increased to 2 itime 969389 itsplit 1 Velocities reset to random values, time 193999.80 acceleration/energy drift too large 5.17842158002479 13.6336613072994 split increased to 2 itime 972611 itsplit 1 acceleration/energy drift too large 4.50438525134163 11.3228475250135 split increased to 2 itime 973242 itsplit 1 acceleration/energy drift too large 5.92220392075999 17.1424041305661 split increased to 2 itime 973623 itsplit 1 acceleration/energy drift too large 4.17534740318464 16.5548148625435 split increased to 2 itime 974557 itsplit 1 acceleration/energy drift too large 5.40510523889666 22.7691816764549 split increased to 2 itime 976401 itsplit 1 acceleration/energy drift too large 5.41830170639129 13.0130511937652 split increased to 2 itime 976615 itsplit 1 acceleration/energy drift too large 4.14969257993521 22.8917849750396 split increased to 2 itime 976760 itsplit 1 acceleration/energy drift too large 2.60673518803913 10.1411423646849 split increased to 2 itime 977223 itsplit 1 acceleration/energy drift too large 9.90346261107569 45.3750028208393 split increased to 2 itime 977422 itsplit 1 acceleration/energy drift too large 2.70529752485715 11.8640469064687 split increased to 2 itime 978359 itsplit 1 acceleration/energy drift too large 3.70086774910857 24.0878671547424 split increased to 2 itime 978400 itsplit 1 acceleration/energy drift too large 4.20223748105699 11.4174191977298 split increased to 2 itime 979268 itsplit 1 Velocities reset to random values, time 195999.80 acceleration/energy drift too large 5.01847171749209 12.4223843762061 split increased to 2 itime 980511 itsplit 1 acceleration/energy drift too large 4.33456351446850 16.1724584707350 split increased to 2 itime 981027 itsplit 1 acceleration/energy drift too large 3.80248481045070 22.5870208614060 split increased to 2 itime 986265 itsplit 1 Velocities reset to random values, time 197999.80 acceleration/energy drift too large 2.42166593966305 16.5283014395278 split increased to 2 itime 993525 itsplit 1 acceleration/energy drift too large 7.59241911177075 26.9930930179384 split increased to 2 itime 995730 itsplit 1 Velocities reset to random values, time 199999.80 REMD synchro at 1000000 ntwx_cache 1 1 1 1 1 1 1 1 MIN ii_write= 1 writing restart at the end of run =================================== Timing =================================== MD calculations setup: 1.56250E-02 Energy & gradient evaluation: 3.34586E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.56742E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 356.800781250000 sec