X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_REMD.out_GB000;fp=examples%2Funres%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_gab%2Foutputs%2F1L2Y_REMD.out_GB000;h=334c521eea39e405245bea1b30e9b26564b67bbe;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/REMD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_REMD.out_GB000 b/examples/unres/REMD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_REMD.out_GB000 new file mode 100644 index 0000000..334c521 --- /dev/null +++ b/examples/unres/REMD/with_constrains/Berendsen/ff_gab/outputs/1L2Y_REMD.out_GB000 @@ -0,0 +1,3208 @@ +-------------------------------------------------------------------------------- + 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