X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2F1L2Y_micro.out_GB000;fp=examples%2Funres%2Fnew%2Fmicrocanonical%2FRESPA%2Fff_gab%2F1L2Y_micro.out_GB000;h=8381279908c9a5ff59f8f366e01179c404b25716;hb=5a8c1962b1eafdefe5001ce9207372e68d31960a;hp=0000000000000000000000000000000000000000;hpb=ee9b6d7c3bd62a81233e4589fa26a3641622262f;p=unres.git diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.out_GB000 new file mode 100644 index 0000000..8381279 --- /dev/null +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.out_GB000 @@ -0,0 +1,1542 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_micro.inp + Output file : 1L2Y_micro.out_GB000 + + Sidechain potential file : + /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc + SCp potential file : /users/adam/unres//PARAM/scp.parm + Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm + Cumulant coefficient file : + /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm + Double torsional parameter file : + /users/adam/unres//PARAM/torsion_double_631Gdp.parm + SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm + Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm + Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm + Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm + Threading database : /users/adam/unres//PARAM/patterns.cart +-------------------------------------------------------------------------------- +******************************************************************************** +United-residue force field calculation - parallel job. +******************************************************************************** + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 62 + compiled Sun May 13 16:07:22 2012 + compiled by adam@matrix.chem.cornell.edu + OS name: Linux + OS release: 2.6.34.9-69.fc13.x86_64 + OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 + flags: + INSTALL_DIR = /users/software/mpich-1.2.7p1_int... + FC= ifort + OPT = -O3 -ip -w + FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include + FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... + FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include + FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... + LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... + ARCH = LINUX + PP = /lib/cpp -P + object = unres.o arcos.o cartprint.o chainbuild... + GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... + GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... + E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... + E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... + ++++ End of compile info ++++ + +Potential is GB , exponents are 6 12 + +Disulfide bridge parameters: +S-S bridge energy: -5.50 +d0cm: 3.78 akcm: 15.10 +akth: 11.00 akct: 12.00 +v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 + MPI: node= 0 iseed(4)= 0 0 -46 + -45086 + ran_num 6.422640197456531E-013 +RMSDBC = 3.0 +RMSDBC1 = 0.5 +RMSDBC1MAX = 1.5 +DRMS = 0.1 +RMSDBCM = 3.0 +Time limit (min): 960.0 + RESCALE_MODE 2 +Library routine used to diagonalize matrices. + +=========================== Parameters of the MD run =========================== + +The units are: +positions: angstrom, time: 48.9 fs +velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 +energy: kcal/mol, temperature: K + + Number of time steps: 1000000 + Initial time step of numerical integration: 0.10000 natural units + 4.89000 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 ============================= + + +Energy-term weights (unscaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlation) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + +Hydrogen-bonding correlation between contact pairs of peptide groups + +Scaling factor of 1,4 SC-p interactions: 0.400 +General scaling factor of SC-p interactions: 1.000 + +Energy-term weights (scaled): + +WSCC= 1.352790 (SC-SC) +WSCP= 1.593040 (SC-p) +WELEC= 0.715340 (p-p electr) +WVDWPP= 0.113710 (p-p VDW) +WBOND= 1.000000 (stretching) +WANG= 1.138730 (bending) +WSCLOC= 0.162580 (SC local) +WTOR= 1.985990 (torsional) +WTORD= 1.570690 (double torsional) +WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) +WEL_LOC= 0.160360 (multi-body 3-rd order) +WCORR4= 0.428870 (multi-body 4th order) +WCORR5= 0.000000 (multi-body 5th order) +WCORR6= 0.000000 (multi-body 6th order) +WSCCOR= 0.000000 (back-scloc correlatkion) +WTURN3= 1.687220 (turns, 3rd order) +WTURN4= 0.662300 (turns, 4th order) +WTURN6= 0.000000 (turns, 6th order) + Reference temperature for weights calculation: 300.000000000000 + Parameters of the SS-bond potential: + D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH + 11.0000000000000 AKCT 12.0000000000000 + V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS + 13.7000000000000 + EBR -5.50000000000000 +PDB data will be read from file ../../../1L2Y.pdb + Nres: 21 +Backbone and SC coordinates as read from the PDB + 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051 + 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437 + 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850 + 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797 + 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074 + 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853 + 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450 + 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799 + 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146 + 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676 + 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593 + 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723 + 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058 + 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675 + 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546 + 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870 + 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986 + 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688 + 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856 + 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430 + 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488 + 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754 +nsup= 20 nstart_sup= 2 + ITEL + 1 21 0 + 2 14 1 + 3 5 1 + 4 8 1 + 5 4 1 + 6 13 1 + 7 7 1 + 8 5 1 + 9 19 1 + 10 16 1 + 11 10 1 + 12 10 2 + 13 20 1 + 14 12 1 + 15 12 1 + 16 10 1 + 17 18 2 + 18 20 2 + 19 20 2 + 20 20 1 + 21 12 0 + ns= 0 iss: +Boundaries in phi angle sampling: +D 1 -180.0 180.0 +ASN 2 -180.0 180.0 +LEU 3 -180.0 180.0 +TYR 4 -180.0 180.0 +ILE 5 -180.0 180.0 +GLN 6 -180.0 180.0 +TRP 7 -180.0 180.0 +LEU 8 -180.0 180.0 +LYS 9 -180.0 180.0 +ASP 10 -180.0 180.0 +GLY 11 -180.0 180.0 +GLY 12 -180.0 180.0 +PRO 13 -180.0 180.0 +SER 14 -180.0 180.0 +SER 15 -180.0 180.0 +GLY 16 -180.0 180.0 +ARG 17 -180.0 180.0 +PRO 18 -180.0 180.0 +PRO 19 -180.0 180.0 +PRO 20 -180.0 180.0 +SER 21 -180.0 180.0 +D 22 -180.0 180.0 +nsup= 20 + nsup= 20 nstart_sup= 2 nstart_seq= 2 + NZ_START= 2 NZ_END= 21 + IZ_SC= 0 + Contact order: 0.308441558441558 + Shifting contacts: 2 2 + 1 ILE 5 ASN 2 + 2 TRP 7 TYR 4 + 3 LEU 8 TYR 4 + 4 LEU 8 ILE 5 + 5 LYS 9 GLN 6 + 6 GLY 12 TRP 7 + 7 GLY 12 LEU 8 + 8 SER 14 GLY 11 + 9 SER 15 ASP 10 + 10 SER 15 GLY 11 + 11 PRO 19 TRP 7 + 12 PRO 20 LEU 3 + 13 PRO 20 TYR 4 + 14 PRO 20 TRP 7 +Extended chain initial geometry. + +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 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000 +GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 0.000 0.000 + + +******************************************************************************** + Processor 0: end reading molecular data. +******************************************************************************** + + +Mesoscopic molecular dynamics (MD) calculation. + +******************************************************************************** + + Calling chainbuild +====================MD calculation start==================== + Initial velocities randomly generated + Initial velocities + 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778 + 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342 + 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277 + 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707 + 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511 + 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531 + 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722 + 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594 + 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329 + 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000 + 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000 + 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057 + 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398 + 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655 + 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000 + 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245 + 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907 + 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978 + 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270 + 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957 + 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Calling the zero-angular momentum subroutine + vcm right after adjustment: + 3.226027363508501E-017 2.674744206453251E-017 6.125368411725002E-018 + + + 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) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044 +LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795 +TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147 +ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530 +GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291 +TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994 +LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795 +LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786 +ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078 +GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000 +GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000 +PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456 +SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587 +SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587 +GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000 +ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767 +PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456 +PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456 +PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456 +SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587 +D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000 + +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 3.800 0.000 0.000 1.684 110.000 -120.000 +LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000 +TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000 +ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000 +GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000 +TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000 +LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000 +LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000 +ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000 +GLY 11 3.800 90.000 180.000 0.000 180.000 180.000 +GLY 12 3.800 90.000 180.000 0.000 180.000 180.000 +PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 14 3.800 90.000 180.000 1.150 110.000 -120.000 +SER 15 3.800 90.000 180.000 1.150 110.000 -120.000 +GLY 16 3.800 90.000 180.000 0.000 180.000 180.000 +ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000 +PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000 +PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000 +SER 21 3.800 90.000 180.000 1.150 110.000 -120.000 +D 22 3.800 90.000 180.000 0.000 180.000 180.000 + Potential energy and its components + +Virtual-chain energies: + +EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -7.520330E+00 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending) +ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 2.664535E-15 WEIGHT= 1.985990D+00 (torsional) +ETORSD= -2.547586E+00 WEIGHT= 1.570690D+00 (double torsional) +EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -4.501075E+00 WEIGHT= 4.288700D-01 (multi-body) +ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) +EELLO= 2.197932E+01 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= -1.258124E+00 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= 9.498513E+00 WEIGHT= 6.623000D-01 (turns, 4th order) +ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) +ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) +EDIHC= 0.000000E+00 (dihedral angle constraints) +ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) +UCONST= 0.000000E+00 (Constraint energy) +ETOT= 2.482802E+01 (total) + +Initial: + Kinetic energy 3.16218E+01 + potential energy 2.48280E+01 + total energy 5.64498E+01 + + maximum acceleration 7.07629E-01 + +Momenta zeroed out, time 99.90 +Momenta zeroed out, time 199.90 +Momenta zeroed out, time 299.90 +Momenta zeroed out, time 399.90 +Momenta zeroed out, time 499.90 +Momenta zeroed out, time 599.90 +Momenta zeroed out, time 699.90 +Momenta zeroed out, time 799.90 +Momenta zeroed out, time 899.90 +Velocities reset to random values, time 999.90 +Momenta zeroed out, time 999.90 +Momenta zeroed out, time 1099.90 +Momenta zeroed out, time 1199.90 +Momenta zeroed out, time 1299.90 +Momenta zeroed out, time 1399.90 +Momenta zeroed out, time 1499.90 +Momenta zeroed out, time 1599.90 +Momenta zeroed out, time 1699.90 +Momenta zeroed out, time 1799.90 +Momenta zeroed out, time 1899.90 +Velocities reset to random values, time 1999.90 +Momenta zeroed out, time 1999.90 +Momenta zeroed out, time 2099.90 +Momenta zeroed out, time 2199.90 +Momenta zeroed out, time 2299.90 +Momenta zeroed out, time 2399.90 +Momenta zeroed out, time 2499.90 +Momenta zeroed out, time 2599.90 +Momenta zeroed out, time 2699.90 +Momenta zeroed out, time 2799.90 +Momenta zeroed out, time 2899.90 +Velocities reset to random values, time 2999.90 +Momenta zeroed out, time 2999.90 +Momenta zeroed out, time 3099.90 +Momenta zeroed out, time 3199.90 +Momenta zeroed out, time 3299.90 +Momenta zeroed out, time 3399.90 +Momenta zeroed out, time 3499.90 +Momenta zeroed out, time 3599.90 +Momenta zeroed out, time 3699.90 +Momenta zeroed out, time 3799.90 +Momenta zeroed out, time 3899.90 +Velocities reset to random values, time 3999.90 +Momenta zeroed out, time 3999.90 +Momenta zeroed out, time 4099.90 +Momenta zeroed out, time 4199.90 +Momenta zeroed out, time 4299.90 +Momenta zeroed out, time 4399.90 +Momenta zeroed out, time 4499.90 +Momenta zeroed out, time 4599.90 +Momenta zeroed out, time 4699.90 +Momenta zeroed out, time 4799.90 +Momenta zeroed out, time 4899.90 +Velocities reset to random values, time 4999.90 +Momenta zeroed out, time 4999.90 +Momenta zeroed out, time 5099.90 +Momenta zeroed out, time 5199.90 +Momenta zeroed out, time 5299.90 +Momenta zeroed out, time 5399.90 +Momenta zeroed out, time 5499.90 +Momenta zeroed out, time 5599.90 +Momenta zeroed out, time 5699.90 + acceleration/energy drift too large 11.5210688476196 + 18.0306750683316 split increased to 2 itime 57117 + itsplit 1 +Momenta zeroed out, time 5799.90 +Momenta zeroed out, time 5899.90 +Velocities reset to random values, time 5999.90 +Momenta zeroed out, time 5999.90 +Momenta zeroed out, time 6099.90 +Momenta zeroed out, time 6199.90 +Momenta zeroed out, time 6299.90 +Momenta zeroed out, time 6399.90 +Momenta zeroed out, time 6499.90 +Momenta zeroed out, time 6599.90 +Momenta zeroed out, time 6699.90 +Momenta zeroed out, time 6799.90 +Momenta zeroed out, time 6899.90 +Velocities reset to random values, time 6999.90 +Momenta zeroed out, time 6999.90 +Momenta zeroed out, time 7099.90 +Momenta zeroed out, time 7199.90 +Momenta zeroed out, time 7299.90 +Momenta zeroed out, time 7399.90 +Momenta zeroed out, time 7499.90 +Momenta zeroed out, time 7599.90 +Momenta zeroed out, time 7699.90 +Momenta zeroed out, time 7799.90 +Momenta zeroed out, time 7899.90 +Velocities reset to random values, time 7999.90 +Momenta zeroed out, time 7999.90 +Momenta zeroed out, time 8099.90 +Momenta zeroed out, time 8199.90 +Momenta zeroed out, time 8299.90 +Momenta zeroed out, time 8399.90 +Momenta zeroed out, time 8499.90 +Momenta zeroed out, time 8599.90 +Momenta zeroed out, time 8699.90 +Momenta zeroed out, time 8799.90 +Momenta zeroed out, time 8899.90 +Velocities reset to random values, time 8999.90 +Momenta zeroed out, time 8999.90 +Momenta zeroed out, time 9099.90 +Momenta zeroed out, time 9199.90 +Momenta zeroed out, time 9299.90 +Momenta zeroed out, time 9399.90 +Momenta zeroed out, time 9499.90 +Momenta zeroed out, time 9599.90 +Momenta zeroed out, time 9699.90 +Momenta zeroed out, time 9799.90 +Momenta zeroed out, time 9899.90 +Velocities reset to random values, time 9999.90 +Momenta zeroed out, time 9999.90 +Momenta zeroed out, time 10099.90 +Momenta zeroed out, time 10199.90 +Momenta zeroed out, time 10299.90 +Momenta zeroed out, time 10399.90 +Momenta zeroed out, time 10499.90 +Momenta zeroed out, time 10599.90 +Momenta zeroed out, time 10699.90 +Momenta zeroed out, time 10799.90 +Momenta zeroed out, time 10899.90 +Velocities reset to random values, time 10999.90 +Momenta zeroed out, time 10999.90 +Momenta zeroed out, time 11099.90 +Momenta zeroed out, time 11199.90 +Momenta zeroed out, time 11299.90 +Momenta zeroed out, time 11399.90 +Momenta zeroed out, time 11499.90 +Momenta zeroed out, time 11599.90 +Momenta zeroed out, time 11699.90 +Momenta zeroed out, time 11799.90 +Momenta zeroed out, time 11899.90 +Velocities reset to random values, time 11999.90 +Momenta zeroed out, time 11999.90 + acceleration/energy drift too large 10.5553475441237 + 10.8465578158002 split increased to 2 itime 120172 + itsplit 1 +Momenta zeroed out, time 12099.90 +Momenta zeroed out, time 12199.90 +Momenta zeroed out, time 12299.90 +Momenta zeroed out, time 12399.90 +Momenta zeroed out, time 12499.90 +Momenta zeroed out, time 12599.90 +Momenta zeroed out, time 12699.90 +Momenta zeroed out, time 12799.90 +Momenta zeroed out, time 12899.90 +Velocities reset to random values, time 12999.90 +Momenta zeroed out, time 12999.90 +Momenta zeroed out, time 13099.90 +Momenta zeroed out, time 13199.90 +Momenta zeroed out, time 13299.90 +Momenta zeroed out, time 13399.90 +Momenta zeroed out, time 13499.90 +Momenta zeroed out, time 13599.90 +Momenta zeroed out, time 13699.90 +Momenta zeroed out, time 13799.90 +Momenta zeroed out, time 13899.90 +Velocities reset to random values, time 13999.90 +Momenta zeroed out, time 13999.90 + acceleration/energy drift too large 13.5401810700321 + 16.4398127680286 split increased to 2 itime 140461 + itsplit 1 +Momenta zeroed out, time 14099.90 +Momenta zeroed out, time 14199.90 +Momenta zeroed out, time 14299.90 +Momenta zeroed out, time 14399.90 +Momenta zeroed out, time 14499.90 +Momenta zeroed out, time 14599.90 +Momenta zeroed out, time 14699.90 +Momenta zeroed out, time 14799.90 +Momenta zeroed out, time 14899.90 +Velocities reset to random values, time 14999.90 +Momenta zeroed out, time 14999.90 +Momenta zeroed out, time 15099.90 +Momenta zeroed out, time 15199.90 +Momenta zeroed out, time 15299.90 +Momenta zeroed out, time 15399.90 +Momenta zeroed out, time 15499.90 +Momenta zeroed out, time 15599.90 +Momenta zeroed out, time 15699.90 +Momenta zeroed out, time 15799.90 +Momenta zeroed out, time 15899.90 +Velocities reset to random values, time 15999.90 +Momenta zeroed out, time 15999.90 +Momenta zeroed out, time 16099.90 +Momenta zeroed out, time 16199.90 +Momenta zeroed out, time 16299.90 +Momenta zeroed out, time 16399.90 +Momenta zeroed out, time 16499.90 +Momenta zeroed out, time 16599.90 +Momenta zeroed out, time 16699.90 +Momenta zeroed out, time 16799.90 +Momenta zeroed out, time 16899.90 +Velocities reset to random values, time 16999.90 +Momenta zeroed out, time 16999.90 +Momenta zeroed out, time 17099.90 +Momenta zeroed out, time 17199.90 +Momenta zeroed out, time 17299.90 +Momenta zeroed out, time 17399.90 +Momenta zeroed out, time 17499.90 +Momenta zeroed out, time 17599.90 +Momenta zeroed out, time 17699.90 +Momenta zeroed out, time 17799.90 +Momenta zeroed out, time 17899.90 +Velocities reset to random values, time 17999.90 +Momenta zeroed out, time 17999.90 +Momenta zeroed out, time 18099.90 +Momenta zeroed out, time 18199.90 +Momenta zeroed out, time 18299.90 +Momenta zeroed out, time 18399.90 +Momenta zeroed out, time 18499.90 +Momenta zeroed out, time 18599.90 +Momenta zeroed out, time 18699.90 +Momenta zeroed out, time 18799.90 +Momenta zeroed out, time 18899.90 +Velocities reset to random values, time 18999.90 +Momenta zeroed out, time 18999.90 +Momenta zeroed out, time 19099.90 +Momenta zeroed out, time 19199.90 +Momenta zeroed out, time 19299.90 +Momenta zeroed out, time 19399.90 +Momenta zeroed out, time 19499.90 +Momenta zeroed out, time 19599.90 +Momenta zeroed out, time 19699.90 +Momenta zeroed out, time 19799.90 +Momenta zeroed out, time 19899.90 +Velocities reset to random values, time 19999.90 +Momenta zeroed out, time 19999.90 +Momenta zeroed out, time 20099.90 +Momenta zeroed out, time 20199.90 +Momenta zeroed out, time 20299.90 +Momenta zeroed out, time 20399.90 +Momenta zeroed out, time 20499.90 +Momenta zeroed out, time 20599.90 +Momenta zeroed out, time 20699.90 +Momenta zeroed out, time 20799.90 +Momenta zeroed out, time 20899.90 +Velocities reset to random values, time 20999.90 +Momenta zeroed out, time 20999.90 +Momenta zeroed out, time 21099.90 +Momenta zeroed out, time 21199.90 +Momenta zeroed out, time 21299.90 +Momenta zeroed out, time 21399.90 +Momenta zeroed out, time 21499.90 +Momenta zeroed out, time 21599.90 +Momenta zeroed out, time 21699.90 +Momenta zeroed out, time 21799.90 +Momenta zeroed out, time 21899.90 +Velocities reset to random values, time 21999.90 +Momenta zeroed out, time 21999.90 +Momenta zeroed out, time 22099.90 +Momenta zeroed out, time 22199.90 +Momenta zeroed out, time 22299.90 +Momenta zeroed out, time 22399.90 +Momenta zeroed out, time 22499.90 +Momenta zeroed out, time 22599.90 +Momenta zeroed out, time 22699.90 +Momenta zeroed out, time 22799.90 +Momenta zeroed out, time 22899.90 +Velocities reset to random values, time 22999.90 +Momenta zeroed out, time 22999.90 +Momenta zeroed out, time 23099.90 +Momenta zeroed out, time 23199.90 +Momenta zeroed out, time 23299.90 +Momenta zeroed out, time 23399.90 +Momenta zeroed out, time 23499.90 +Momenta zeroed out, time 23599.90 +Momenta zeroed out, time 23699.90 +Momenta zeroed out, time 23799.90 +Momenta zeroed out, time 23899.90 +Velocities reset to random values, time 23999.90 +Momenta zeroed out, time 23999.90 +Momenta zeroed out, time 24099.90 +Momenta zeroed out, time 24199.90 +Momenta zeroed out, time 24299.90 +Momenta zeroed out, time 24399.90 +Momenta zeroed out, time 24499.90 +Momenta zeroed out, time 24599.90 +Momenta zeroed out, time 24699.90 +Momenta zeroed out, time 24799.90 +Momenta zeroed out, time 24899.90 +Velocities reset to random values, time 24999.90 +Momenta zeroed out, time 24999.90 +Momenta zeroed out, time 25099.90 +Momenta zeroed out, time 25199.90 +Momenta zeroed out, time 25299.90 +Momenta zeroed out, time 25399.90 +Momenta zeroed out, time 25499.90 +Momenta zeroed out, time 25599.90 +Momenta zeroed out, time 25699.90 +Momenta zeroed out, time 25799.90 +Momenta zeroed out, time 25899.90 +Velocities reset to random values, time 25999.90 +Momenta zeroed out, time 25999.90 +Momenta zeroed out, time 26099.90 +Momenta zeroed out, time 26199.90 +Momenta zeroed out, time 26299.90 +Momenta zeroed out, time 26399.90 +Momenta zeroed out, time 26499.90 +Momenta zeroed out, time 26599.90 +Momenta zeroed out, time 26699.90 +Momenta zeroed out, time 26799.90 +Momenta zeroed out, time 26899.90 +Velocities reset to random values, time 26999.90 +Momenta zeroed out, time 26999.90 +Momenta zeroed out, time 27099.90 +Momenta zeroed out, time 27199.90 +Momenta zeroed out, time 27299.90 +Momenta zeroed out, time 27399.90 +Momenta zeroed out, time 27499.90 +Momenta zeroed out, time 27599.90 +Momenta zeroed out, time 27699.90 +Momenta zeroed out, time 27799.90 +Momenta zeroed out, time 27899.90 +Velocities reset to random values, time 27999.90 +Momenta zeroed out, time 27999.90 +Momenta zeroed out, time 28099.90 +Momenta zeroed out, time 28199.90 +Momenta zeroed out, time 28299.90 +Momenta zeroed out, time 28399.90 +Momenta zeroed out, time 28499.90 +Momenta zeroed out, time 28599.90 +Momenta zeroed out, time 28699.90 +Momenta zeroed out, time 28799.90 +Momenta zeroed out, time 28899.90 +Velocities reset to random values, time 28999.90 +Momenta zeroed out, time 28999.90 +Momenta zeroed out, time 29099.90 +Momenta zeroed out, time 29199.90 +Momenta zeroed out, time 29299.90 +Momenta zeroed out, time 29399.90 +Momenta zeroed out, time 29499.90 +Momenta zeroed out, time 29599.90 +Momenta zeroed out, time 29699.90 +Momenta zeroed out, time 29799.90 +Momenta zeroed out, time 29899.90 +Velocities reset to random values, time 29999.90 +Momenta zeroed out, time 29999.90 +Momenta zeroed out, time 30099.90 +Momenta zeroed out, time 30199.90 +Momenta zeroed out, time 30299.90 +Momenta zeroed out, time 30399.90 +Momenta zeroed out, time 30499.90 +Momenta zeroed out, time 30599.90 +Momenta zeroed out, time 30699.90 +Momenta zeroed out, time 30799.90 +Momenta zeroed out, time 30899.90 +Velocities reset to random values, time 30999.90 +Momenta zeroed out, time 30999.90 +Momenta zeroed out, time 31099.90 +Momenta zeroed out, time 31199.90 +Momenta zeroed out, time 31299.90 +Momenta zeroed out, time 31399.90 +Momenta zeroed out, time 31499.90 +Momenta zeroed out, time 31599.90 +Momenta zeroed out, time 31699.90 +Momenta zeroed out, time 31799.90 +Momenta zeroed out, time 31899.90 +Velocities reset to random values, time 31999.90 +Momenta zeroed out, time 31999.90 +Momenta zeroed out, time 32099.90 +Momenta zeroed out, time 32199.90 +Momenta zeroed out, time 32299.90 +Momenta zeroed out, time 32399.90 +Momenta zeroed out, time 32499.90 +Momenta zeroed out, time 32599.90 +Momenta zeroed out, time 32699.90 +Momenta zeroed out, time 32799.90 +Momenta zeroed out, time 32899.90 +Velocities reset to random values, time 32999.90 +Momenta zeroed out, time 32999.90 +Momenta zeroed out, time 33099.90 +Momenta zeroed out, time 33199.90 +Momenta zeroed out, time 33299.90 +Momenta zeroed out, time 33399.90 +Momenta zeroed out, time 33499.90 +Momenta zeroed out, time 33599.90 +Momenta zeroed out, time 33699.90 +Momenta zeroed out, time 33799.90 +Momenta zeroed out, time 33899.90 +Velocities reset to random values, time 33999.90 +Momenta zeroed out, time 33999.90 +Momenta zeroed out, time 34099.90 +Momenta zeroed out, time 34199.90 +Momenta zeroed out, time 34299.90 +Momenta zeroed out, time 34399.90 +Momenta zeroed out, time 34499.90 +Momenta zeroed out, time 34599.90 +Momenta zeroed out, time 34699.90 +Momenta zeroed out, time 34799.90 +Momenta zeroed out, time 34899.90 +Velocities reset to random values, time 34999.90 +Momenta zeroed out, time 34999.90 +Momenta zeroed out, time 35099.90 +Momenta zeroed out, time 35199.90 +Momenta zeroed out, time 35299.90 +Momenta zeroed out, time 35399.90 +Momenta zeroed out, time 35499.90 +Momenta zeroed out, time 35599.90 +Momenta zeroed out, time 35699.90 +Momenta zeroed out, time 35799.90 +Momenta zeroed out, time 35899.90 +Velocities reset to random values, time 35999.90 +Momenta zeroed out, time 35999.90 +Momenta zeroed out, time 36099.90 +Momenta zeroed out, time 36199.90 +Momenta zeroed out, time 36299.90 +Momenta zeroed out, time 36399.90 +Momenta zeroed out, time 36499.90 +Momenta zeroed out, time 36599.90 +Momenta zeroed out, time 36699.90 +Momenta zeroed out, time 36799.90 +Momenta zeroed out, time 36899.90 +Velocities reset to random values, time 36999.90 +Momenta zeroed out, time 36999.90 +Momenta zeroed out, time 37099.90 +Momenta zeroed out, time 37199.90 +Momenta zeroed out, time 37299.90 +Momenta zeroed out, time 37399.90 +Momenta zeroed out, time 37499.90 +Momenta zeroed out, time 37599.90 +Momenta zeroed out, time 37699.90 +Momenta zeroed out, time 37799.90 +Momenta zeroed out, time 37899.90 +Velocities reset to random values, time 37999.90 +Momenta zeroed out, time 37999.90 +Momenta zeroed out, time 38099.90 +Momenta zeroed out, time 38199.90 +Momenta zeroed out, time 38299.90 +Momenta zeroed out, time 38399.90 +Momenta zeroed out, time 38499.90 +Momenta zeroed out, time 38599.90 +Momenta zeroed out, time 38699.90 +Momenta zeroed out, time 38799.90 +Momenta zeroed out, time 38899.90 +Velocities reset to random values, time 38999.90 +Momenta zeroed out, time 38999.90 +Momenta zeroed out, time 39099.90 +Momenta zeroed out, time 39199.90 +Momenta zeroed out, time 39299.90 +Momenta zeroed out, time 39399.90 +Momenta zeroed out, time 39499.90 +Momenta zeroed out, time 39599.90 +Momenta zeroed out, time 39699.90 +Momenta zeroed out, time 39799.90 +Momenta zeroed out, time 39899.90 +Velocities reset to random values, time 39999.90 +Momenta zeroed out, time 39999.90 +Momenta zeroed out, time 40099.90 +Momenta zeroed out, time 40199.90 +Momenta zeroed out, time 40299.90 +Momenta zeroed out, time 40399.90 +Momenta zeroed out, time 40499.90 +Momenta zeroed out, time 40599.90 +Momenta zeroed out, time 40699.90 +Momenta zeroed out, time 40799.90 +Momenta zeroed out, time 40899.90 +Velocities reset to random values, time 40999.90 +Momenta zeroed out, time 40999.90 +Momenta zeroed out, time 41099.90 +Momenta zeroed out, time 41199.90 +Momenta zeroed out, time 41299.90 +Momenta zeroed out, time 41399.90 +Momenta zeroed out, time 41499.90 +Momenta zeroed out, time 41599.90 +Momenta zeroed out, time 41699.90 +Momenta zeroed out, time 41799.90 +Momenta zeroed out, time 41899.90 +Velocities reset to random values, time 41999.90 +Momenta zeroed out, time 41999.90 +Momenta zeroed out, time 42099.90 +Momenta zeroed out, time 42199.90 +Momenta zeroed out, time 42299.90 +Momenta zeroed out, time 42399.90 +Momenta zeroed out, time 42499.90 +Momenta zeroed out, time 42599.90 +Momenta zeroed out, time 42699.90 +Momenta zeroed out, time 42799.90 +Momenta zeroed out, time 42899.90 +Velocities reset to random values, time 42999.90 +Momenta zeroed out, time 42999.90 +Momenta zeroed out, time 43099.90 +Momenta zeroed out, time 43199.90 +Momenta zeroed out, time 43299.90 +Momenta zeroed out, time 43399.90 +Momenta zeroed out, time 43499.90 +Momenta zeroed out, time 43599.90 +Momenta zeroed out, time 43699.90 +Momenta zeroed out, time 43799.90 +Momenta zeroed out, time 43899.90 +Velocities reset to random values, time 43999.90 +Momenta zeroed out, time 43999.90 +Momenta zeroed out, time 44099.90 +Momenta zeroed out, time 44199.90 +Momenta zeroed out, time 44299.90 +Momenta zeroed out, time 44399.90 +Momenta zeroed out, time 44499.90 +Momenta zeroed out, time 44599.90 +Momenta zeroed out, time 44699.90 +Momenta zeroed out, time 44799.90 +Momenta zeroed out, time 44899.90 +Velocities reset to random values, time 44999.90 +Momenta zeroed out, time 44999.90 +Momenta zeroed out, time 45099.90 +Momenta zeroed out, time 45199.90 +Momenta zeroed out, time 45299.90 +Momenta zeroed out, time 45399.90 +Momenta zeroed out, time 45499.90 +Momenta zeroed out, time 45599.90 +Momenta zeroed out, time 45699.90 +Momenta zeroed out, time 45799.90 +Momenta zeroed out, time 45899.90 +Velocities reset to random values, time 45999.90 +Momenta zeroed out, time 45999.90 +Momenta zeroed out, time 46099.90 +Momenta zeroed out, time 46199.90 +Momenta zeroed out, time 46299.90 +Momenta zeroed out, time 46399.90 +Momenta zeroed out, time 46499.90 +Momenta zeroed out, time 46599.90 +Momenta zeroed out, time 46699.90 +Momenta zeroed out, time 46799.90 +Momenta zeroed out, time 46899.90 +Velocities reset to random values, time 46999.90 +Momenta zeroed out, time 46999.90 +Momenta zeroed out, time 47099.90 +Momenta zeroed out, time 47199.90 +Momenta zeroed out, time 47299.90 +Momenta zeroed out, time 47399.90 +Momenta zeroed out, time 47499.90 +Momenta zeroed out, time 47599.90 +Momenta zeroed out, time 47699.90 +Momenta zeroed out, time 47799.90 +Momenta zeroed out, time 47899.90 +Velocities reset to random values, time 47999.90 +Momenta zeroed out, time 47999.90 +Momenta zeroed out, time 48099.90 +Momenta zeroed out, time 48199.90 +Momenta zeroed out, time 48299.90 +Momenta zeroed out, time 48399.90 +Momenta zeroed out, time 48499.90 +Momenta zeroed out, time 48599.90 +Momenta zeroed out, time 48699.90 +Momenta zeroed out, time 48799.90 +Momenta zeroed out, time 48899.90 +Velocities reset to random values, time 48999.90 +Momenta zeroed out, time 48999.90 +Momenta zeroed out, time 49099.90 +Momenta zeroed out, time 49199.90 +Momenta zeroed out, time 49299.90 +Momenta zeroed out, time 49399.90 +Momenta zeroed out, time 49499.90 +Momenta zeroed out, time 49599.90 +Momenta zeroed out, time 49699.90 +Momenta zeroed out, time 49799.90 +Momenta zeroed out, time 49899.90 +Velocities reset to random values, time 49999.90 +Momenta zeroed out, time 49999.90 +Momenta zeroed out, time 50099.90 +Momenta zeroed out, time 50199.90 +Momenta zeroed out, time 50299.90 +Momenta zeroed out, time 50399.90 +Momenta zeroed out, time 50499.90 +Momenta zeroed out, time 50599.90 +Momenta zeroed out, time 50699.90 +Momenta zeroed out, time 50799.90 +Momenta zeroed out, time 50899.90 +Velocities reset to random values, time 50999.90 +Momenta zeroed out, time 50999.90 +Momenta zeroed out, time 51099.90 +Momenta zeroed out, time 51199.90 +Momenta zeroed out, time 51299.90 +Momenta zeroed out, time 51399.90 +Momenta zeroed out, time 51499.90 +Momenta zeroed out, time 51599.90 +Momenta zeroed out, time 51699.90 +Momenta zeroed out, time 51799.90 +Momenta zeroed out, time 51899.90 + acceleration/energy drift too large 10.0641645683163 + 10.7465350271843 split increased to 2 itime 519325 + itsplit 1 +Velocities reset to random values, time 51999.90 +Momenta zeroed out, time 51999.90 +Momenta zeroed out, time 52099.90 +Momenta zeroed out, time 52199.90 +Momenta zeroed out, time 52299.90 +Momenta zeroed out, time 52399.90 +Momenta zeroed out, time 52499.90 +Momenta zeroed out, time 52599.90 +Momenta zeroed out, time 52699.90 +Momenta zeroed out, time 52799.90 +Momenta zeroed out, time 52899.90 +Velocities reset to random values, time 52999.90 +Momenta zeroed out, time 52999.90 + acceleration/energy drift too large 11.5642375857132 + 13.2577740687717 split increased to 2 itime 530352 + itsplit 1 +Momenta zeroed out, time 53099.90 +Momenta zeroed out, time 53199.90 +Momenta zeroed out, time 53299.90 +Momenta zeroed out, time 53399.90 +Momenta zeroed out, time 53499.90 +Momenta zeroed out, time 53599.90 +Momenta zeroed out, time 53699.90 +Momenta zeroed out, time 53799.90 +Momenta zeroed out, time 53899.90 +Velocities reset to random values, time 53999.90 +Momenta zeroed out, time 53999.90 +Momenta zeroed out, time 54099.90 +Momenta zeroed out, time 54199.90 +Momenta zeroed out, time 54299.90 + acceleration/energy drift too large 9.99117700083885 + 11.8942865344059 split increased to 2 itime 543528 + itsplit 1 +Momenta zeroed out, time 54399.90 +Momenta zeroed out, time 54499.90 +Momenta zeroed out, time 54599.90 +Momenta zeroed out, time 54699.90 +Momenta zeroed out, time 54799.90 +Momenta zeroed out, time 54899.90 +Velocities reset to random values, time 54999.90 +Momenta zeroed out, time 54999.90 +Momenta zeroed out, time 55099.90 +Momenta zeroed out, time 55199.90 +Momenta zeroed out, time 55299.90 +Momenta zeroed out, time 55399.90 +Momenta zeroed out, time 55499.90 +Momenta zeroed out, time 55599.90 +Momenta zeroed out, time 55699.90 +Momenta zeroed out, time 55799.90 +Momenta zeroed out, time 55899.90 +Velocities reset to random values, time 55999.90 +Momenta zeroed out, time 55999.90 +Momenta zeroed out, time 56099.90 +Momenta zeroed out, time 56199.90 +Momenta zeroed out, time 56299.90 +Momenta zeroed out, time 56399.90 +Momenta zeroed out, time 56499.90 +Momenta zeroed out, time 56599.90 +Momenta zeroed out, time 56699.90 +Momenta zeroed out, time 56799.90 +Momenta zeroed out, time 56899.90 +Velocities reset to random values, time 56999.90 +Momenta zeroed out, time 56999.90 +Momenta zeroed out, time 57099.90 +Momenta zeroed out, time 57199.90 +Momenta zeroed out, time 57299.90 +Momenta zeroed out, time 57399.90 +Momenta zeroed out, time 57499.90 +Momenta zeroed out, time 57599.90 +Momenta zeroed out, time 57699.90 +Momenta zeroed out, time 57799.90 +Momenta zeroed out, time 57899.90 +Velocities reset to random values, time 57999.90 +Momenta zeroed out, time 57999.90 +Momenta zeroed out, time 58099.90 + acceleration/energy drift too large 13.0854810766327 + 15.2115697513342 split increased to 2 itime 581117 + itsplit 1 +Momenta zeroed out, time 58199.90 +Momenta zeroed out, time 58299.90 +Momenta zeroed out, time 58399.90 +Momenta zeroed out, time 58499.90 +Momenta zeroed out, time 58599.90 +Momenta zeroed out, time 58699.90 +Momenta zeroed out, time 58799.90 +Momenta zeroed out, time 58899.90 +Velocities reset to random values, time 58999.90 +Momenta zeroed out, time 58999.90 +Momenta zeroed out, time 59099.90 +Momenta zeroed out, time 59199.90 +Momenta zeroed out, time 59299.90 +Momenta zeroed out, time 59399.90 +Momenta zeroed out, time 59499.90 +Momenta zeroed out, time 59599.90 +Momenta zeroed out, time 59699.90 +Momenta zeroed out, time 59799.90 +Momenta zeroed out, time 59899.90 +Velocities reset to random values, time 59999.90 +Momenta zeroed out, time 59999.90 +Momenta zeroed out, time 60099.90 +Momenta zeroed out, time 60199.90 +Momenta zeroed out, time 60299.90 +Momenta zeroed out, time 60399.90 +Momenta zeroed out, time 60499.90 +Momenta zeroed out, time 60599.90 +Momenta zeroed out, time 60699.90 +Momenta zeroed out, time 60799.90 +Momenta zeroed out, time 60899.90 +Velocities reset to random values, time 60999.90 +Momenta zeroed out, time 60999.90 +Momenta zeroed out, time 61099.90 +Momenta zeroed out, time 61199.90 +Momenta zeroed out, time 61299.90 +Momenta zeroed out, time 61399.90 +Momenta zeroed out, time 61499.90 +Momenta zeroed out, time 61599.90 +Momenta zeroed out, time 61699.90 +Momenta zeroed out, time 61799.90 +Momenta zeroed out, time 61899.90 +Velocities reset to random values, time 61999.90 +Momenta zeroed out, time 61999.90 +Momenta zeroed out, time 62099.90 +Momenta zeroed out, time 62199.90 +Momenta zeroed out, time 62299.90 +Momenta zeroed out, time 62399.90 +Momenta zeroed out, time 62499.90 +Momenta zeroed out, time 62599.90 +Momenta zeroed out, time 62699.90 +Momenta zeroed out, time 62799.90 +Momenta zeroed out, time 62899.90 +Velocities reset to random values, time 62999.90 +Momenta zeroed out, time 62999.90 +Momenta zeroed out, time 63099.90 +Momenta zeroed out, time 63199.90 +Momenta zeroed out, time 63299.90 +Momenta zeroed out, time 63399.90 +Momenta zeroed out, time 63499.90 +Momenta zeroed out, time 63599.90 +Momenta zeroed out, time 63699.90 +Momenta zeroed out, time 63799.90 +Momenta zeroed out, time 63899.90 +Velocities reset to random values, time 63999.90 +Momenta zeroed out, time 63999.90 +Momenta zeroed out, time 64099.90 +Momenta zeroed out, time 64199.90 +Momenta zeroed out, time 64299.90 +Momenta zeroed out, time 64399.90 +Momenta zeroed out, time 64499.90 +Momenta zeroed out, time 64599.90 +Momenta zeroed out, time 64699.90 +Momenta zeroed out, time 64799.90 +Momenta zeroed out, time 64899.90 +Velocities reset to random values, time 64999.90 +Momenta zeroed out, time 64999.90 +Momenta zeroed out, time 65099.90 +Momenta zeroed out, time 65199.90 +Momenta zeroed out, time 65299.90 +Momenta zeroed out, time 65399.90 +Momenta zeroed out, time 65499.90 +Momenta zeroed out, time 65599.90 +Momenta zeroed out, time 65699.90 +Momenta zeroed out, time 65799.90 +Momenta zeroed out, time 65899.90 +Velocities reset to random values, time 65999.90 +Momenta zeroed out, time 65999.90 +Momenta zeroed out, time 66099.90 +Momenta zeroed out, time 66199.90 +Momenta zeroed out, time 66299.90 +Momenta zeroed out, time 66399.90 +Momenta zeroed out, time 66499.90 +Momenta zeroed out, time 66599.90 +Momenta zeroed out, time 66699.90 +Momenta zeroed out, time 66799.90 +Momenta zeroed out, time 66899.90 +Velocities reset to random values, time 66999.90 +Momenta zeroed out, time 66999.90 +Momenta zeroed out, time 67099.90 +Momenta zeroed out, time 67199.90 + acceleration/energy drift too large 17.1172681291925 + 26.2455222479882 split increased to 2 itime 672449 + itsplit 1 +Momenta zeroed out, time 67299.90 +Momenta zeroed out, time 67399.90 +Momenta zeroed out, time 67499.90 +Momenta zeroed out, time 67599.90 +Momenta zeroed out, time 67699.90 +Momenta zeroed out, time 67799.90 +Momenta zeroed out, time 67899.90 +Velocities reset to random values, time 67999.90 +Momenta zeroed out, time 67999.90 +Momenta zeroed out, time 68099.90 +Momenta zeroed out, time 68199.90 +Momenta zeroed out, time 68299.90 +Momenta zeroed out, time 68399.90 +Momenta zeroed out, time 68499.90 +Momenta zeroed out, time 68599.90 +Momenta zeroed out, time 68699.90 +Momenta zeroed out, time 68799.90 +Momenta zeroed out, time 68899.90 +Velocities reset to random values, time 68999.90 +Momenta zeroed out, time 68999.90 +Momenta zeroed out, time 69099.90 +Momenta zeroed out, time 69199.90 +Momenta zeroed out, time 69299.90 +Momenta zeroed out, time 69399.90 +Momenta zeroed out, time 69499.90 +Momenta zeroed out, time 69599.90 +Momenta zeroed out, time 69699.90 +Momenta zeroed out, time 69799.90 +Momenta zeroed out, time 69899.90 +Velocities reset to random values, time 69999.90 +Momenta zeroed out, time 69999.90 +Momenta zeroed out, time 70099.90 +Momenta zeroed out, time 70199.90 +Momenta zeroed out, time 70299.90 +Momenta zeroed out, time 70399.90 +Momenta zeroed out, time 70499.90 +Momenta zeroed out, time 70599.90 + acceleration/energy drift too large 13.2060088322498 + 18.2491694973482 split increased to 2 itime 706692 + itsplit 1 +Momenta zeroed out, time 70699.90 +Momenta zeroed out, time 70799.90 +Momenta zeroed out, time 70899.90 +Velocities reset to random values, time 70999.90 +Momenta zeroed out, time 70999.90 +Momenta zeroed out, time 71099.90 +Momenta zeroed out, time 71199.90 +Momenta zeroed out, time 71299.90 +Momenta zeroed out, time 71399.90 +Momenta zeroed out, time 71499.90 +Momenta zeroed out, time 71599.90 +Momenta zeroed out, time 71699.90 +Momenta zeroed out, time 71799.90 +Momenta zeroed out, time 71899.90 +Velocities reset to random values, time 71999.90 +Momenta zeroed out, time 71999.90 +Momenta zeroed out, time 72099.90 +Momenta zeroed out, time 72199.90 +Momenta zeroed out, time 72299.90 +Momenta zeroed out, time 72399.90 +Momenta zeroed out, time 72499.90 +Momenta zeroed out, time 72599.90 +Momenta zeroed out, time 72699.90 +Momenta zeroed out, time 72799.90 +Momenta zeroed out, time 72899.90 +Velocities reset to random values, time 72999.90 +Momenta zeroed out, time 72999.90 +Momenta zeroed out, time 73099.90 +Momenta zeroed out, time 73199.90 +Momenta zeroed out, time 73299.90 +Momenta zeroed out, time 73399.90 +Momenta zeroed out, time 73499.90 +Momenta zeroed out, time 73599.90 +Momenta zeroed out, time 73699.90 +Momenta zeroed out, time 73799.90 +Momenta zeroed out, time 73899.90 +Velocities reset to random values, time 73999.90 +Momenta zeroed out, time 73999.90 +Momenta zeroed out, time 74099.90 +Momenta zeroed out, time 74199.90 +Momenta zeroed out, time 74299.90 +Momenta zeroed out, time 74399.90 +Momenta zeroed out, time 74499.90 +Momenta zeroed out, time 74599.90 +Momenta zeroed out, time 74699.90 +Momenta zeroed out, time 74799.90 +Momenta zeroed out, time 74899.90 +Velocities reset to random values, time 74999.90 +Momenta zeroed out, time 74999.90 +Momenta zeroed out, time 75099.90 +Momenta zeroed out, time 75199.90 +Momenta zeroed out, time 75299.90 +Momenta zeroed out, time 75399.90 +Momenta zeroed out, time 75499.90 +Momenta zeroed out, time 75599.90 +Momenta zeroed out, time 75699.90 +Momenta zeroed out, time 75799.90 +Momenta zeroed out, time 75899.90 +Velocities reset to random values, time 75999.90 +Momenta zeroed out, time 75999.90 +Momenta zeroed out, time 76099.90 +Momenta zeroed out, time 76199.90 +Momenta zeroed out, time 76299.90 +Momenta zeroed out, time 76399.90 +Momenta zeroed out, time 76499.90 +Momenta zeroed out, time 76599.90 +Momenta zeroed out, time 76699.90 +Momenta zeroed out, time 76799.90 +Momenta zeroed out, time 76899.90 +Velocities reset to random values, time 76999.90 +Momenta zeroed out, time 76999.90 +Momenta zeroed out, time 77099.90 +Momenta zeroed out, time 77199.90 +Momenta zeroed out, time 77299.90 +Momenta zeroed out, time 77399.90 +Momenta zeroed out, time 77499.90 +Momenta zeroed out, time 77599.90 +Momenta zeroed out, time 77699.90 +Momenta zeroed out, time 77799.90 +Momenta zeroed out, time 77899.90 +Velocities reset to random values, time 77999.90 +Momenta zeroed out, time 77999.90 +Momenta zeroed out, time 78099.90 +Momenta zeroed out, time 78199.90 +Momenta zeroed out, time 78299.90 +Momenta zeroed out, time 78399.90 +Momenta zeroed out, time 78499.90 +Momenta zeroed out, time 78599.90 +Momenta zeroed out, time 78699.90 +Momenta zeroed out, time 78799.90 +Momenta zeroed out, time 78899.90 +Velocities reset to random values, time 78999.90 +Momenta zeroed out, time 78999.90 +Momenta zeroed out, time 79099.90 +Momenta zeroed out, time 79199.90 +Momenta zeroed out, time 79299.90 +Momenta zeroed out, time 79399.90 +Momenta zeroed out, time 79499.90 +Momenta zeroed out, time 79599.90 +Momenta zeroed out, time 79699.90 +Momenta zeroed out, time 79799.90 +Momenta zeroed out, time 79899.90 +Velocities reset to random values, time 79999.90 +Momenta zeroed out, time 79999.90 +Momenta zeroed out, time 80099.90 +Momenta zeroed out, time 80199.90 +Momenta zeroed out, time 80299.90 +Momenta zeroed out, time 80399.90 +Momenta zeroed out, time 80499.90 +Momenta zeroed out, time 80599.90 +Momenta zeroed out, time 80699.90 +Momenta zeroed out, time 80799.90 +Momenta zeroed out, time 80899.90 +Velocities reset to random values, time 80999.90 +Momenta zeroed out, time 80999.90 +Momenta zeroed out, time 81099.90 +Momenta zeroed out, time 81199.90 +Momenta zeroed out, time 81299.90 +Momenta zeroed out, time 81399.90 +Momenta zeroed out, time 81499.90 +Momenta zeroed out, time 81599.90 +Momenta zeroed out, time 81699.90 + acceleration/energy drift too large 11.7551032562485 + 11.7426028868787 split increased to 2 itime 817834 + itsplit 1 +Momenta zeroed out, time 81799.90 +Momenta zeroed out, time 81899.90 +Velocities reset to random values, time 81999.90 +Momenta zeroed out, time 81999.90 +Momenta zeroed out, time 82099.90 +Momenta zeroed out, time 82199.90 +Momenta zeroed out, time 82299.90 +Momenta zeroed out, time 82399.90 +Momenta zeroed out, time 82499.90 +Momenta zeroed out, time 82599.90 +Momenta zeroed out, time 82699.90 +Momenta zeroed out, time 82799.90 +Momenta zeroed out, time 82899.90 +Velocities reset to random values, time 82999.90 +Momenta zeroed out, time 82999.90 +Momenta zeroed out, time 83099.90 +Momenta zeroed out, time 83199.90 +Momenta zeroed out, time 83299.90 +Momenta zeroed out, time 83399.90 +Momenta zeroed out, time 83499.90 +Momenta zeroed out, time 83599.90 +Momenta zeroed out, time 83699.90 +Momenta zeroed out, time 83799.90 +Momenta zeroed out, time 83899.90 +Velocities reset to random values, time 83999.90 +Momenta zeroed out, time 83999.90 +Momenta zeroed out, time 84099.90 +Momenta zeroed out, time 84199.90 +Momenta zeroed out, time 84299.90 +Momenta zeroed out, time 84399.90 +Momenta zeroed out, time 84499.90 +Momenta zeroed out, time 84599.90 +Momenta zeroed out, time 84699.90 +Momenta zeroed out, time 84799.90 +Momenta zeroed out, time 84899.90 +Velocities reset to random values, time 84999.90 +Momenta zeroed out, time 84999.90 +Momenta zeroed out, time 85099.90 +Momenta zeroed out, time 85199.90 +Momenta zeroed out, time 85299.90 +Momenta zeroed out, time 85399.90 +Momenta zeroed out, time 85499.90 +Momenta zeroed out, time 85599.90 +Momenta zeroed out, time 85699.90 +Momenta zeroed out, time 85799.90 +Momenta zeroed out, time 85899.90 +Velocities reset to random values, time 85999.90 +Momenta zeroed out, time 85999.90 +Momenta zeroed out, time 86099.90 +Momenta zeroed out, time 86199.90 +Momenta zeroed out, time 86299.90 +Momenta zeroed out, time 86399.90 +Momenta zeroed out, time 86499.90 + acceleration/energy drift too large 9.61295110637414 + 11.1715333531742 split increased to 2 itime 865833 + itsplit 1 +Momenta zeroed out, time 86599.90 +Momenta zeroed out, time 86699.90 +Momenta zeroed out, time 86799.90 +Momenta zeroed out, time 86899.90 +Velocities reset to random values, time 86999.90 +Momenta zeroed out, time 86999.90 +Momenta zeroed out, time 87099.90 +Momenta zeroed out, time 87199.90 +Momenta zeroed out, time 87299.90 +Momenta zeroed out, time 87399.90 +Momenta zeroed out, time 87499.90 +Momenta zeroed out, time 87599.90 +Momenta zeroed out, time 87699.90 +Momenta zeroed out, time 87799.90 +Momenta zeroed out, time 87899.90 +Velocities reset to random values, time 87999.90 +Momenta zeroed out, time 87999.90 +Momenta zeroed out, time 88099.90 +Momenta zeroed out, time 88199.90 +Momenta zeroed out, time 88299.90 +Momenta zeroed out, time 88399.90 +Momenta zeroed out, time 88499.90 +Momenta zeroed out, time 88599.90 +Momenta zeroed out, time 88699.90 +Momenta zeroed out, time 88799.90 +Momenta zeroed out, time 88899.90 +Velocities reset to random values, time 88999.90 +Momenta zeroed out, time 88999.90 +Momenta zeroed out, time 89099.90 +Momenta zeroed out, time 89199.90 +Momenta zeroed out, time 89299.90 +Momenta zeroed out, time 89399.90 +Momenta zeroed out, time 89499.90 +Momenta zeroed out, time 89599.90 +Momenta zeroed out, time 89699.90 +Momenta zeroed out, time 89799.90 +Momenta zeroed out, time 89899.90 +Velocities reset to random values, time 89999.90 +Momenta zeroed out, time 89999.90 +Momenta zeroed out, time 90099.90 +Momenta zeroed out, time 90199.90 +Momenta zeroed out, time 90299.90 +Momenta zeroed out, time 90399.90 +Momenta zeroed out, time 90499.90 +Momenta zeroed out, time 90599.90 +Momenta zeroed out, time 90699.90 +Momenta zeroed out, time 90799.90 +Momenta zeroed out, time 90899.90 +Velocities reset to random values, time 90999.90 +Momenta zeroed out, time 90999.90 +Momenta zeroed out, time 91099.90 +Momenta zeroed out, time 91199.90 +Momenta zeroed out, time 91299.90 +Momenta zeroed out, time 91399.90 +Momenta zeroed out, time 91499.90 +Momenta zeroed out, time 91599.90 +Momenta zeroed out, time 91699.90 +Momenta zeroed out, time 91799.90 +Momenta zeroed out, time 91899.90 +Velocities reset to random values, time 91999.90 +Momenta zeroed out, time 91999.90 +Momenta zeroed out, time 92099.90 +Momenta zeroed out, time 92199.90 +Momenta zeroed out, time 92299.90 +Momenta zeroed out, time 92399.90 +Momenta zeroed out, time 92499.90 +Momenta zeroed out, time 92599.90 +Momenta zeroed out, time 92699.90 +Momenta zeroed out, time 92799.90 +Momenta zeroed out, time 92899.90 +Velocities reset to random values, time 92999.90 +Momenta zeroed out, time 92999.90 +Momenta zeroed out, time 93099.90 +Momenta zeroed out, time 93199.90 +Momenta zeroed out, time 93299.90 +Momenta zeroed out, time 93399.90 +Momenta zeroed out, time 93499.90 +Momenta zeroed out, time 93599.90 + acceleration/energy drift too large 13.9349438871224 + 21.3874071081274 split increased to 2 itime 936777 + itsplit 1 +Momenta zeroed out, time 93699.90 +Momenta zeroed out, time 93799.90 +Momenta zeroed out, time 93899.90 +Velocities reset to random values, time 93999.90 +Momenta zeroed out, time 93999.90 +Momenta zeroed out, time 94099.90 +Momenta zeroed out, time 94199.90 +Momenta zeroed out, time 94299.90 +Momenta zeroed out, time 94399.90 +Momenta zeroed out, time 94499.90 +Momenta zeroed out, time 94599.90 +Momenta zeroed out, time 94699.90 +Momenta zeroed out, time 94799.90 +Momenta zeroed out, time 94899.90 +Velocities reset to random values, time 94999.90 +Momenta zeroed out, time 94999.90 +Momenta zeroed out, time 95099.90 +Momenta zeroed out, time 95199.90 +Momenta zeroed out, time 95299.90 +Momenta zeroed out, time 95399.90 +Momenta zeroed out, time 95499.90 +Momenta zeroed out, time 95599.90 +Momenta zeroed out, time 95699.90 +Momenta zeroed out, time 95799.90 +Momenta zeroed out, time 95899.90 +Velocities reset to random values, time 95999.90 +Momenta zeroed out, time 95999.90 +Momenta zeroed out, time 96099.90 +Momenta zeroed out, time 96199.90 +Momenta zeroed out, time 96299.90 +Momenta zeroed out, time 96399.90 +Momenta zeroed out, time 96499.90 +Momenta zeroed out, time 96599.90 +Momenta zeroed out, time 96699.90 +Momenta zeroed out, time 96799.90 +Momenta zeroed out, time 96899.90 +Velocities reset to random values, time 96999.90 +Momenta zeroed out, time 96999.90 +Momenta zeroed out, time 97099.90 +Momenta zeroed out, time 97199.90 +Momenta zeroed out, time 97299.90 +Momenta zeroed out, time 97399.90 +Momenta zeroed out, time 97499.90 +Momenta zeroed out, time 97599.90 +Momenta zeroed out, time 97699.90 +Momenta zeroed out, time 97799.90 +Momenta zeroed out, time 97899.90 +Velocities reset to random values, time 97999.90 +Momenta zeroed out, time 97999.90 +Momenta zeroed out, time 98099.90 +Momenta zeroed out, time 98199.90 +Momenta zeroed out, time 98299.90 +Momenta zeroed out, time 98399.90 +Momenta zeroed out, time 98499.90 +Momenta zeroed out, time 98599.90 +Momenta zeroed out, time 98699.90 +Momenta zeroed out, time 98799.90 +Momenta zeroed out, time 98899.90 +Velocities reset to random values, time 98999.90 +Momenta zeroed out, time 98999.90 +Momenta zeroed out, time 99099.90 +Momenta zeroed out, time 99199.90 +Momenta zeroed out, time 99299.90 +Momenta zeroed out, time 99399.90 +Momenta zeroed out, time 99499.90 +Momenta zeroed out, time 99599.90 +Momenta zeroed out, time 99699.90 +Momenta zeroed out, time 99799.90 +Momenta zeroed out, time 99899.90 +Velocities reset to random values, time 99999.90 +Momenta zeroed out, time 99999.90 + + +=================================== Timing =================================== + + MD calculations setup: 1.56250E-02 + Energy & gradient evaluation: 3.04652E+02 + Stochastic MD setup: 0.00000E+00 + Stochastic MD step setup: 0.00000E+00 + MD steps: 3.22336E+02 + + +============================ End of MD calculation =========================== +CG processor 0 is finishing work. + Total wall clock time 328.765625000000 sec