From: Pawel Krupa Date: Wed, 26 Sep 2012 09:48:27 +0000 (+0200) Subject: New microcanonical examples. X-Git-Tag: v.3.2~67^2~6 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=59ccb87ee3cf984f400f362969613623be319541 New microcanonical examples. --- diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp index d857f25..abdeb80 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.inp @@ -1,7 +1,7 @@ 1L2Y microcanonical simulation with A-MTS algorithm in ff_1l2y SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA -nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf & -tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & +tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 deleted file mode 100644 index 3b56d02..0000000 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro.out_GB000 +++ /dev/null @@ -1,1514 +0,0 @@ --------------------------------------------------------------------------------- - FILE ASSIGNMENT --------------------------------------------------------------------------------- - Input file : 1L2Y_micro.inp - Output file : 1L2Y_micro.out_GB000 - - Sidechain potential file : - /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm - SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm - Electrostatic potential file : - /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm - Cumulant coefficient file : - /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 - Torsional parameter file : - /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm - Double torsional parameter file : - /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm - SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat - Bond & inertia constant file : - /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm - Bending parameter file : - /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm - Rotamer parameter file : - /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm - Threading database : - /users/aks255/newUNRES/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 298 - compiled Thu Jul 5 05:49:13 2012 - compiled by jal47@matrix.chem.cornell.edu - OS name: Linux - OS release: 2.6.34.9-69.fc13.x86_64 - OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 - flags: - INSTALL_DIR = /users/software/mpich-1.2.7p1_int... - FC= ifort - OPT = -g -ip -w -CB - FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include - FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... - FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include - FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... - LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... - ARCH = LINUX - PP = /lib/cpp -P - object = unres.o arcos.o cartprint.o chainbuild... - GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... - GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... - E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... - E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... - ++++ End of compile info ++++ - Start reading THETA_PDB - End reading THETA_PDB - -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= 1.000000 (SC-SC) -WSCP= 1.233150 (SC-p) -WELEC= 0.844760 (p-p electr) -WVDWPP= 0.231730 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 0.629540 (bending) -WSCLOC= 0.105540 (SC local) -WTOR= 1.843160 (torsional) -WTORD= 1.265710 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.373570 (multi-body 3-rd order) -WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) -WTURN4= 0.646730 (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= 1.000000 (SC-SC) -WSCP= 1.233150 (SC-p) -WELEC= 0.844760 (p-p electr) -WVDWPP= 0.231730 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 0.629540 (bending) -WSCLOC= 0.105540 (SC local) -WTOR= 1.843160 (torsional) -WTORD= 1.265710 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.373570 (multi-body 3-rd order) -WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order) -WTURN4= 0.646730 (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: - 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-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= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC) -EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p) -EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p) -EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW) -ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching) -EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending) -ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local) -ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional) -ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional) -EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -4.501075E+00 WEIGHT= 1.921200D-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= 3.735700D-01 (electrostatic-local) -ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order) -ETURN4= 9.498513E+00 WEIGHT= 6.467300D-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= 1.150741E+02 (total) - -Initial: - Kinetic energy 3.16218E+01 - potential energy 1.15074E+02 - total energy 1.46696E+02 - - maximum acceleration 4.85027E+00 - -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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: 3.90625E-03 - Energy & gradient evaluation: 3.76203E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.09539E+02 - - -============================ End of MD calculation =========================== -CG processor 0 is finishing work. - Total wall clock time 412.992187500000 sec diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst index 3e1da97..3937eea 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 100000.000001333 32.5689843500475 -24.7063624228651 - 7.86262192718240 300.000000000000 + 100000.000001333 2154.43046049839 1658.42296625078 + 3812.85342674917 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.53556E-01 -0.61848E-01 -0.11695E+00 - -0.11682E+00 -0.10883E+00 -0.21671E+00 - -0.21191E+00 0.13198E+00 0.27155E+00 - 0.40369E+00 -0.25935E-01 -0.39282E-01 - -0.24192E+00 0.13298E+00 -0.52774E-01 - 0.12356E+00 -0.39423E-01 0.20966E+00 - 0.26802E+00 0.34255E-01 -0.86671E-01 - 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3982.297 9.84 0.143 0.333 0.136 4.398 27906.016 300.000 13.666 1 + 870000 87000.00 2924.117 1244.746 4168.863 11.04 0.000 1.000 0.136 0.983 26529.101 300.000 14.666 1 + 880000 88000.00 2467.975 1531.266 3999.241 11.45 0.000 NaN NaN 4.086 22390.745 300.000 14.848 1 + 890000 89000.00 3119.551 1237.814 4357.365 8.66 0.000 NaN NaN 1.811 28302.181 300.000 12.681 1 + 900000 90000.00 2840.036 1660.731 4500.767 11.20 0.000 1.000 0.136 0.027 25766.277 300.000 15.323 1 + 910000 91000.00 3073.940 1143.020 4216.960 8.83 0.000 1.000 0.136 2.921 27888.367 300.000 13.973 1 + 920000 92000.00 2321.180 1646.546 3967.725 10.73 0.000 1.000 0.205 2.795 21058.941 300.000 13.456 1 + 930000 93000.00 1901.940 1126.483 3028.423 8.79 0.000 1.000 0.182 4.916 17255.384 300.000 11.142 1 + 940000 94000.00 2138.937 1239.906 3378.843 8.87 0.000 1.000 0.182 1.745 19405.538 300.000 13.287 1 + 950000 95000.00 2572.968 1570.069 4143.037 6.81 0.000 1.000 0.432 3.821 23343.293 300.000 10.801 1 + 960000 96000.00 2606.644 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7.924 2 - 20000 2000.00 37.410 -15.648 21.762 4.81 0.071 0.900 0.282 0.433 339.404 300.000 7.056 2 - 30000 3000.00 34.789 -15.720 19.069 5.76 0.071 0.889 0.263 0.161 315.626 300.000 8.088 2 - 40000 4000.00 30.213 -18.287 11.926 6.55 0.071 0.875 0.182 0.163 274.111 300.000 7.728 2 - 50000 5000.00 34.188 -20.723 13.465 3.51 0.214 0.750 0.231 0.340 310.172 300.000 7.480 2 - 60000 6000.00 31.451 -31.007 0.445 3.94 0.214 0.786 0.325 0.227 285.343 300.000 6.839 2 - 70000 7000.00 21.688 -25.593 -3.906 3.76 0.357 0.762 0.361 0.084 196.761 300.000 6.411 2 - 80000 8000.00 36.430 -22.574 13.856 3.94 0.143 0.818 0.260 0.253 330.513 300.000 7.307 2 - 90000 9000.00 26.528 -18.341 8.187 4.44 0.143 0.778 0.298 0.207 240.676 300.000 7.188 2 - 100000 10000.00 30.651 -5.958 24.693 6.01 0.071 0.800 0.173 0.254 278.081 300.000 9.721 2 - 110000 11000.00 31.187 -9.606 21.581 4.96 0.214 0.700 0.218 0.293 282.942 300.000 7.363 2 - 120000 12000.00 36.345 -29.971 6.374 4.56 0.286 0.750 0.193 0.323 329.740 300.000 6.962 2 - 130000 13000.00 34.238 -30.040 4.198 4.05 0.214 0.750 0.197 0.274 310.625 300.000 7.808 2 - 140000 14000.00 31.406 -15.971 15.435 4.15 0.000 1.000 0.358 0.578 284.930 300.000 7.296 2 - 150000 15000.00 29.716 -16.223 13.493 2.63 0.429 0.400 0.173 0.425 269.598 300.000 7.502 2 - 160000 16000.00 32.447 -27.377 5.070 2.87 0.357 0.545 0.211 0.360 294.380 300.000 6.594 2 - 170000 17000.00 29.205 -19.497 9.708 4.78 0.286 0.636 0.360 0.137 264.966 300.000 6.670 2 - 180000 18000.00 30.498 -21.108 9.391 3.47 0.214 0.769 0.339 0.106 276.697 300.000 6.433 2 - 190000 19000.00 25.439 -33.736 -8.297 3.80 0.286 0.765 0.385 0.143 230.798 300.000 6.453 2 - 200000 20000.00 32.739 -19.491 13.248 5.40 0.143 0.846 0.322 0.305 297.024 300.000 6.994 2 - 210000 21000.00 39.067 -31.268 7.799 3.29 0.429 0.600 0.315 0.566 354.436 300.000 6.316 2 - 220000 22000.00 35.580 -25.755 9.825 3.41 0.214 0.800 0.327 0.304 322.802 300.000 6.684 2 - 230000 23000.00 25.430 -23.388 2.042 2.93 0.214 0.571 0.234 0.269 230.714 300.000 7.202 2 - 240000 24000.00 28.837 -33.361 -4.524 3.66 0.214 0.727 0.190 0.310 261.628 300.000 7.328 2 - 250000 25000.00 25.397 -17.142 8.255 4.27 0.357 0.583 0.189 0.133 230.418 300.000 7.614 2 - 260000 26000.00 34.268 -18.374 15.894 7.11 0.214 0.700 0.159 0.093 310.894 300.000 9.369 2 - 270000 27000.00 34.797 -20.271 14.526 6.26 0.357 0.545 0.169 0.132 315.697 300.000 8.744 2 - 280000 28000.00 26.487 -24.006 2.481 3.26 0.286 0.667 0.201 0.122 240.302 300.000 7.294 2 - 290000 29000.00 31.789 -30.563 1.226 3.71 0.286 0.667 0.186 0.200 288.407 300.000 7.804 2 - 300000 30000.00 24.522 -23.880 0.643 4.16 0.286 0.600 0.209 0.190 222.479 300.000 7.125 2 - 310000 31000.00 27.994 -15.617 12.377 7.58 0.286 0.333 0.159 0.062 253.978 300.000 10.497 2 - 320000 32000.00 29.749 -19.213 10.536 5.24 0.143 0.667 0.303 0.124 269.895 300.000 7.314 2 - 330000 33000.00 21.814 -27.618 -5.804 3.12 0.357 0.545 0.248 0.332 197.906 300.000 6.937 2 - 340000 34000.00 29.060 -25.956 3.104 3.04 0.500 0.462 0.294 0.182 263.645 300.000 7.221 2 - 350000 35000.00 29.657 -27.816 1.840 2.78 0.286 0.692 0.311 0.289 269.060 300.000 6.746 2 - 360000 36000.00 32.385 -26.801 5.584 3.03 0.500 0.533 0.236 0.389 293.810 300.000 6.711 2 - 370000 37000.00 35.994 -14.453 21.541 6.72 0.214 0.500 0.182 0.327 326.558 300.000 9.317 2 - 380000 38000.00 34.560 -24.291 10.269 3.34 0.286 0.429 0.175 0.286 313.548 300.000 7.719 2 - 390000 39000.00 39.510 -25.449 14.061 2.78 0.500 0.300 0.191 0.354 358.458 300.000 7.160 2 - 400000 40000.00 30.692 -22.104 8.588 3.66 0.357 0.375 0.210 0.276 278.452 300.000 7.689 2 - 410000 41000.00 33.494 -19.279 14.215 3.12 0.143 0.818 0.219 0.184 303.871 300.000 6.849 2 - 420000 42000.00 33.349 -2.243 31.106 4.92 0.071 0.750 0.136 0.207 302.564 300.000 9.379 2 - 430000 43000.00 35.836 -13.462 22.375 5.79 0.214 0.700 0.223 0.247 325.126 300.000 7.760 2 - 440000 44000.00 30.904 -20.834 10.070 3.42 0.071 0.900 0.236 0.218 280.373 300.000 6.829 2 - 450000 45000.00 37.757 -22.320 15.437 3.21 0.214 0.667 0.293 0.274 342.551 300.000 6.815 2 - 460000 46000.00 34.834 -27.768 7.067 2.48 0.357 0.615 0.206 0.297 316.036 300.000 7.145 2 - 470000 47000.00 34.793 -26.496 8.297 2.79 0.286 0.556 0.207 0.211 315.658 300.000 7.541 2 - 480000 48000.00 26.391 -16.441 9.950 6.21 0.143 0.750 0.182 0.441 239.437 300.000 8.058 2 - 490000 49000.00 35.303 -26.963 8.341 4.73 0.143 0.857 0.237 0.460 320.288 300.000 7.605 2 - 500000 50000.00 37.439 -28.618 8.821 3.47 0.286 0.667 0.402 0.152 339.669 300.000 6.339 2 - 510000 51000.00 33.657 -19.404 14.254 3.18 0.286 0.500 0.239 0.147 305.356 300.000 7.040 2 - 520000 52000.00 28.901 -32.090 -3.189 2.91 0.357 0.643 0.325 0.263 262.204 300.000 6.733 2 - 530000 53000.00 36.103 -24.759 11.344 4.32 0.143 0.867 0.355 0.259 327.542 300.000 6.317 2 - 540000 54000.00 29.064 -34.359 -5.295 5.49 0.071 0.909 0.351 0.195 263.685 300.000 7.083 2 - 550000 55000.00 34.422 -25.074 9.347 6.15 0.214 0.769 0.217 0.398 312.290 300.000 6.746 2 - 560000 56000.00 31.630 -28.906 2.724 5.72 0.214 0.700 0.241 0.258 286.964 300.000 7.082 2 - 570000 57000.00 32.681 -18.906 13.775 5.63 0.143 0.833 0.265 0.179 296.499 300.000 6.797 2 - 580000 58000.00 29.083 -25.332 3.751 5.62 0.143 0.833 0.307 0.264 263.859 300.000 6.561 2 - 590000 59000.00 34.789 -25.639 9.149 5.62 0.143 0.667 0.167 0.084 315.621 300.000 9.294 2 - 600000 60000.00 34.704 -19.553 15.151 3.78 0.214 0.625 0.216 0.176 314.852 300.000 7.302 2 - 610000 61000.00 26.203 -28.007 -1.803 3.08 0.357 0.667 0.264 0.132 237.731 300.000 6.974 2 - 620000 62000.00 24.910 -27.338 -2.428 3.27 0.286 0.667 0.265 0.262 225.999 300.000 7.080 2 - 630000 63000.00 29.571 -23.412 6.160 3.41 0.214 0.625 0.233 0.070 268.288 300.000 7.277 2 - 640000 64000.00 33.923 -25.833 8.090 3.52 0.214 0.750 0.220 0.134 307.763 300.000 7.437 2 - 650000 65000.00 28.773 -20.570 8.203 3.57 0.357 0.500 0.177 0.225 261.048 300.000 7.676 2 - 660000 66000.00 32.884 -24.012 8.872 2.75 0.286 0.600 0.341 0.126 298.345 300.000 7.335 2 - 670000 67000.00 33.852 -29.765 4.088 2.95 0.214 0.700 0.318 0.454 307.126 300.000 7.252 2 - 680000 68000.00 31.766 -29.200 2.566 3.11 0.286 0.600 0.241 0.340 288.195 300.000 6.434 2 - 690000 69000.00 28.748 -25.193 3.554 5.25 0.214 0.667 0.172 0.153 260.814 300.000 8.214 2 - 700000 70000.00 33.727 -30.225 3.501 2.47 0.357 0.667 0.312 0.674 305.985 300.000 6.839 2 - 710000 71000.00 33.082 -28.671 4.411 2.86 0.143 0.875 0.412 0.207 300.135 300.000 6.958 2 - 720000 72000.00 21.315 -22.988 -1.673 8.05 0.214 0.667 0.177 0.130 193.379 300.000 9.899 2 - 730000 73000.00 29.914 -31.388 -1.474 5.88 0.357 0.583 0.170 0.086 271.400 300.000 8.538 2 - 740000 74000.00 29.269 -23.656 5.613 7.96 0.214 0.667 0.167 0.621 265.543 300.000 9.611 2 - 750000 75000.00 27.529 -24.823 2.706 2.50 0.286 0.667 0.223 0.155 249.757 300.000 7.091 2 - 760000 76000.00 27.183 -27.735 -0.552 3.48 0.286 0.600 0.173 0.133 246.622 300.000 7.581 2 - 770000 77000.00 19.879 -28.358 -8.479 3.73 0.214 0.769 0.472 0.115 180.353 300.000 6.394 2 - 780000 78000.00 30.537 -17.928 12.609 5.21 0.071 0.667 0.152 0.234 277.047 300.000 7.984 2 - 790000 79000.00 30.614 -16.392 14.222 3.76 0.143 0.800 0.386 0.417 277.748 300.000 7.361 2 - 800000 80000.00 29.980 -24.909 5.071 2.76 0.214 0.700 0.300 0.071 271.997 300.000 6.952 2 - 810000 81000.00 29.385 -22.087 7.298 3.76 0.286 0.667 0.197 0.196 266.600 300.000 7.753 2 - 820000 82000.00 33.261 -29.480 3.781 3.13 0.357 0.688 0.349 0.332 301.758 300.000 7.023 2 - 830000 83000.00 32.261 -17.994 14.267 2.82 0.357 0.500 0.291 0.159 292.691 300.000 7.181 2 - 840000 84000.00 36.263 -35.950 0.314 3.49 0.357 0.643 0.360 0.095 328.998 300.000 6.570 2 - 850000 85000.00 32.801 -15.172 17.628 4.13 0.214 0.571 0.188 0.432 297.585 300.000 8.143 2 - 860000 86000.00 30.744 -32.925 -2.181 3.41 0.357 0.615 0.283 0.590 278.924 300.000 6.506 2 - 870000 87000.00 25.250 -18.394 6.855 3.43 0.357 0.643 0.234 0.084 229.079 300.000 7.067 2 - 880000 88000.00 27.446 -30.539 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287.812 300.000 6.892 7 - 870000 87000.00 36.515 -34.466 2.049 2.92 0.286 0.667 0.322 0.229 331.287 300.000 7.034 7 - 880000 88000.00 37.005 -29.091 7.914 2.32 0.429 0.333 0.298 0.098 335.726 300.000 6.813 7 - 890000 89000.00 27.077 -25.854 1.223 3.33 0.214 0.750 0.220 0.157 245.656 300.000 7.521 7 - 900000 90000.00 38.149 -22.457 15.692 3.54 0.357 0.545 0.376 0.169 346.111 300.000 6.868 7 - 910000 91000.00 39.927 -24.724 15.203 3.52 0.143 0.800 0.391 0.285 362.235 300.000 6.707 7 - 920000 92000.00 26.698 -31.372 -4.674 2.61 0.357 0.615 0.353 0.194 242.221 300.000 6.765 7 - 930000 93000.00 23.656 -13.963 9.693 3.68 0.286 0.600 0.209 0.369 214.619 300.000 7.511 7 - 940000 94000.00 26.463 -26.175 0.289 2.97 0.357 0.706 0.294 0.263 240.090 300.000 6.750 7 - 950000 95000.00 29.989 -27.097 2.893 3.47 0.214 0.769 0.304 0.169 272.080 300.000 6.937 7 - 960000 96000.00 34.448 -33.557 0.891 3.10 0.286 0.733 0.358 0.179 312.530 300.000 6.525 7 - 970000 97000.00 22.496 -28.550 -6.053 3.86 0.214 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b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD000.cx index a085d81..6de3122 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD000.cx and b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD000.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD001.cx b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD001.cx index 84aa709..354bc34 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD001.cx and b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD001.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD002.cx b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD002.cx index f772810..527a3cc 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD002.cx and b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD002.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD003.cx b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD003.cx index 5b7cc3e..8882c93 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD003.cx and b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD003.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD004.cx b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD004.cx index 70a7cf4..9d88d99 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD004.cx and b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD004.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD005.cx b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD005.cx index e5fef19..7df0577 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD005.cx and b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD005.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD006.cx b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD006.cx index 20f25a0..84809d5 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD006.cx and b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD006.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD007.cx b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD007.cx index cbc89e6..935b046 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD007.cx and b/examples/unres/new/microcanonical/RESPA/ff_1l2y/1L2Y_micro_MD007.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2 b/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2 deleted file mode 100644 index 479803a..0000000 --- a/examples/unres/new/microcanonical/RESPA/ff_1l2y/fort.2 +++ /dev/null @@ -1,1132 +0,0 @@ - Start reading THETA_PDB - End reading THETA_PDB -====================MD calculation start==================== -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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: 3.90625E-03 - Energy & gradient evaluation: 3.79078E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.12969E+02 - - -============================ End of MD calculation =========================== -0 -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: 7.81250E-03 - Energy & gradient evaluation: 3.77094E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 4.11125E+02 - - -============================ End of MD calculation =========================== diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp index fa549e9..6806a51 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.inp @@ -1,7 +1,7 @@ 1L2Y microcanonical simulation with A-MTS algorithm in ff_gab SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 -nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf & -tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & +tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=128 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & 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 deleted file mode 100644 index 8381279..0000000 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro.out_GB000 +++ /dev/null @@ -1,1542 +0,0 @@ --------------------------------------------------------------------------------- - 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 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst index 116f03e..a12a7fa 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 100000.000001333 32.4550213885225 -51.2561513293638 - -18.8011299408414 300.000000000000 + 100000.000001333 1095.81999395284 515.558952764210 + 1611.37894671705 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.11221E+00 -0.43285E-01 -0.13889E+00 - -0.15759E-01 -0.18857E+00 -0.19887E+00 - -0.20895E+00 0.18793E+00 0.29261E+00 - 0.43295E+00 -0.13764E+00 -0.11761E+00 - -0.33528E+00 0.23137E+00 -0.29538E-02 - 0.10800E+00 -0.11622E-01 0.17368E+00 - 0.29154E+00 -0.20512E-01 -0.41685E-01 - -0.37671E+00 -0.42355E-01 -0.73918E-01 - -0.53054E-01 -0.10498E+00 0.80331E-01 - 0.18471E+00 0.12651E+00 -0.55817E-01 - -0.58655E-01 -0.24581E-01 -0.61734E-01 - -0.19560E+00 0.31378E+00 0.80455E-01 - 0.20976E+00 -0.22716E+00 -0.69896E-01 - 0.25543E-01 0.73301E-01 -0.54612E-01 - -0.22643E-01 -0.26423E+00 0.19902E-01 - -0.88825E-01 0.16067E+00 -0.47207E-01 - 0.11368E+00 -0.13605E-01 0.21439E-01 - -0.87786E-01 0.63862E-01 0.10615E+00 - -0.30894E-01 0.41167E-01 0.88068E-01 + 0.14046E+01 0.10094E+01 0.21023E+01 + -0.95603E+00 -0.32822E+00 0.63181E+00 + 0.82677E-01 -0.39263E+00 -0.70338E+00 + 0.97904E+00 0.92956E+00 0.41891E+00 + -0.17541E+01 -0.51254E+00 -0.20112E-01 + 0.18310E+01 0.14360E+01 -0.39969E+00 + -0.17843E+01 -0.18518E+01 -0.22271E+00 + 0.16669E+01 0.56646E+00 0.92601E+00 + -0.18295E+00 0.14231E-01 -0.25960E+00 + -0.55123E+00 -0.47990E+00 -0.95648E-01 + -0.23424E+00 0.37690E+00 -0.83963E+00 + 0.13569E+01 -0.57667E+00 0.15110E+00 + -0.13430E+01 0.98167E+00 0.52519E+00 + -0.17705E+00 -0.28688E+00 0.59284E+00 + 0.98661E+00 -0.11415E-01 -0.46546E+00 + -0.38119E+00 -0.69867E+00 0.39152E+00 + 0.30156E+00 0.44235E+00 -0.18211E+01 + 0.14074E+01 -0.19986E+00 0.18461E+01 + -0.40669E+01 0.43800E+00 -0.60123E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.18997E+00 0.54891E-01 -0.58644E-01 - -0.13527E-01 0.11547E+00 0.18914E-01 - 0.14599E+00 0.91981E-01 0.13160E+00 - 0.20631E+00 0.21831E-02 -0.25491E-01 - -0.10915E+00 0.11912E+00 0.72133E-01 - 0.13182E+00 -0.79210E-01 0.12751E+00 - -0.50624E-01 0.13101E+00 -0.10002E+00 - -0.28875E+00 0.90369E-01 0.11023E+00 - -0.10610E+00 0.99687E-01 0.54635E-02 + 0.54301E+00 -0.45900E+00 0.15098E+01 + -0.59453E+00 -0.32116E+00 -0.66879E+00 + 0.68158E+00 0.42874E+00 -0.10224E+01 + 0.50947E+00 0.73555E+00 0.28239E+00 + 0.18641E+00 -0.92877E+00 -0.10676E+01 + 0.15793E+01 -0.36749E+00 -0.54202E+00 + -0.22119E+00 -0.16474E+01 -0.68441E-01 + 0.93966E+00 0.22004E+00 0.54721E-01 + 0.73324E+00 0.41127E-01 -0.76941E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.14407E-01 -0.24930E-01 0.53631E-01 - 0.17479E+00 -0.12205E+00 -0.36548E-01 - 0.16595E+00 -0.17925E-01 0.15703E+00 + 0.28921E-01 0.65022E+00 -0.77451E-01 + -0.60253E+00 0.21480E+00 -0.11055E+01 + -0.33901E+00 -0.81098E+00 -0.68459E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.18374E-02 0.34029E-01 0.30558E-01 - -0.11783E-01 0.44438E-01 0.73685E-01 - -0.83195E-01 0.34068E-03 0.14963E+00 - 0.16355E+00 0.50717E-01 -0.42388E-01 - 0.18208E-01 -0.31335E+00 -0.15720E+00 + -0.73030E+00 0.82832E-01 -0.34862E+00 + 0.45298E+00 -0.40724E-02 -0.56627E+00 + -0.62050E+00 0.11440E-01 0.61695E+00 + -0.91234E+00 -0.14382E+00 -0.29188E+00 + 0.18233E+01 -0.15776E+01 -0.31128E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.38000E+01 0.00000E+00 0.00000E+00 - -0.18202E-01 -0.17550E+01 -0.33788E+01 - -0.35342E+01 0.12350E+01 -0.87718E+00 - 0.10445E+01 0.14835E+01 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a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst index b1fe065..dc94442 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_001.rst @@ -1,90 +1,90 @@ - 100000.000001333 27.3635642521498 -26.2215314648052 - 1.14203278734461 300.000000000000 + 100000.000001333 1014.81224733336 568.793052401272 + 1583.60529973463 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.20256E+00 -0.56621E-01 -0.64599E-01 - 0.94593E-01 0.15290E+00 0.35759E+00 - -0.31466E+00 -0.27502E+00 -0.47835E-02 - 0.13190E+00 0.13376E+00 -0.98883E-01 - -0.84582E-01 0.23123E-01 0.42838E-01 - 0.71723E-01 0.84856E-01 -0.15286E+00 - 0.11976E-01 -0.15574E+00 0.11604E+00 - 0.29589E+00 0.61524E-01 -0.18532E+00 - -0.85050E-01 -0.39261E-01 0.22489E+00 - -0.27704E+00 0.69275E-01 -0.24077E+00 - 0.16952E+00 0.13608E+00 0.14960E+00 - -0.43580E-01 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248.256 300.000 7.539 1 + 10000 1000.00 116.118 53.251 169.369 10.64 0.000 NaN NaN 0.882 1053.481 300.000 13.386 1 + 20000 2000.00 236.254 151.167 387.421 4.87 0.071 0.500 0.136 2.239 2143.420 300.000 9.687 1 + 30000 3000.00 560.435 389.156 949.591 8.19 0.000 1.000 0.182 3.297 5084.556 300.000 10.061 1 + 40000 4000.00 832.638 613.914 1446.552 6.73 0.000 1.000 0.167 3.674 7554.121 300.000 9.742 1 + 50000 5000.00 1076.318 401.569 1477.887 5.71 0.000 1.000 0.152 2.834 9764.913 300.000 9.061 1 + 60000 6000.00 1057.567 532.323 1589.890 7.82 0.214 0.500 0.182 3.172 9594.793 300.000 11.625 1 + 70000 7000.00 1228.901 443.454 1672.355 7.44 0.000 NaN NaN 3.423 11149.222 300.000 12.447 1 + 80000 8000.00 1020.687 666.209 1686.896 8.69 0.071 0.500 0.136 3.038 9260.197 300.000 12.861 1 + 90000 9000.00 1079.642 598.628 1678.270 6.09 0.000 1.000 0.136 2.594 9795.068 300.000 10.004 1 + 100000 10000.00 981.793 558.484 1540.277 10.49 0.000 1.000 0.205 5.766 8907.331 300.000 13.622 1 + 110000 11000.00 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0.000 1.000 0.152 7.363 9282.250 300.000 11.966 1 + 320000 32000.00 982.259 579.915 1562.174 4.66 0.000 1.000 0.409 2.348 8911.565 300.000 9.239 1 + 330000 33000.00 1185.268 735.445 1920.713 6.81 0.000 1.000 0.205 4.992 10753.363 300.000 9.251 1 + 340000 34000.00 1054.611 484.550 1539.162 6.11 0.000 1.000 0.409 4.698 9567.980 300.000 7.844 1 + 350000 35000.00 1149.287 551.807 1701.094 9.67 0.000 NaN NaN 5.497 10426.925 300.000 12.195 1 + 360000 36000.00 935.943 492.333 1428.276 5.95 0.000 1.000 0.136 2.133 8491.357 300.000 9.432 1 + 370000 37000.00 893.139 619.379 1512.518 9.34 0.000 NaN NaN 3.374 8103.016 300.000 13.062 1 + 380000 38000.00 1015.689 628.509 1644.198 5.92 0.000 1.000 0.136 4.054 9214.851 300.000 9.793 1 + 390000 39000.00 1016.831 624.102 1640.933 6.32 0.071 0.875 0.267 1.713 9225.215 300.000 8.371 1 + 400000 40000.00 1215.510 541.773 1757.283 9.90 0.071 0.500 0.136 4.622 11027.734 300.000 11.991 1 + 410000 41000.00 1054.864 545.002 1599.865 7.06 0.000 1.000 0.227 3.058 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300.000 12.841 1 + 520000 52000.00 1060.791 508.664 1569.454 6.31 0.071 0.000 0.136 3.472 9624.040 300.000 10.375 1 + 530000 53000.00 1313.816 474.697 1788.513 7.85 0.071 0.500 0.159 2.275 11919.617 300.000 11.935 1 + 540000 54000.00 1151.695 581.929 1733.624 10.60 0.000 NaN NaN 4.131 10448.775 300.000 14.538 1 + 550000 55000.00 1144.929 759.066 1903.995 7.09 0.000 1.000 0.182 5.449 10387.386 300.000 10.638 1 + 560000 56000.00 1306.680 497.619 1804.298 6.10 0.000 1.000 0.216 1.865 11854.873 300.000 10.070 1 + 570000 57000.00 1388.060 436.092 1824.152 8.73 0.000 1.000 0.136 4.047 12593.201 300.000 12.350 1 + 580000 58000.00 1057.714 679.752 1737.466 5.81 0.000 1.000 0.136 2.438 9596.130 300.000 10.365 1 + 590000 59000.00 1134.220 614.960 1749.180 9.34 0.071 0.000 0.136 6.544 10290.234 300.000 12.452 1 + 600000 60000.00 1589.467 418.682 2008.149 7.29 0.000 1.000 0.136 3.870 14420.466 300.000 11.505 1 + 610000 61000.00 1096.246 522.255 1618.501 7.90 0.071 0.000 0.136 6.145 9945.709 300.000 11.689 1 + 620000 62000.00 1025.639 636.250 1661.889 7.44 0.071 0.500 0.136 4.292 9305.128 300.000 11.782 1 + 630000 63000.00 986.828 509.521 1496.349 8.11 0.000 1.000 0.136 6.771 8953.014 300.000 11.701 1 + 640000 64000.00 934.750 534.022 1468.772 7.31 0.000 NaN NaN 5.051 8480.539 300.000 9.243 1 + 650000 65000.00 1318.135 471.111 1789.246 8.84 0.000 NaN NaN 5.677 11958.799 300.000 11.083 1 + 660000 66000.00 1017.614 468.628 1486.242 7.64 0.000 1.000 0.182 7.888 9232.319 300.000 9.683 1 + 670000 67000.00 1190.281 526.703 1716.984 9.49 0.000 1.000 0.159 2.817 10798.844 300.000 13.234 1 + 680000 68000.00 1059.587 741.531 1801.118 6.66 0.071 0.000 0.136 0.656 9613.122 300.000 10.102 1 + 690000 69000.00 996.654 514.201 1510.855 11.42 0.071 0.000 0.136 3.401 9042.159 300.000 15.527 1 + 700000 70000.00 1329.437 627.631 1957.069 6.18 0.071 0.667 0.136 4.789 12061.343 300.000 9.405 1 + 710000 71000.00 1196.930 554.332 1751.262 8.00 0.000 1.000 0.182 3.572 10859.168 300.000 11.863 1 + 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b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB002.stat index 6661414..f8f67e1 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB002.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB002.stat @@ -1,101 +1,101 @@ 0 0.00 33.444 24.828 58.272 12.87 0.000 NaN NaN 0.708 303.422 300.000 15.552 2 - 10000 1000.00 27.013 -17.035 9.978 6.05 0.143 0.600 0.200 0.882 245.077 300.000 8.861 2 - 20000 2000.00 33.730 -28.373 5.357 4.42 0.214 0.625 0.369 1.009 306.019 300.000 7.114 2 - 30000 3000.00 31.640 -22.545 9.095 4.21 0.286 0.429 0.279 0.918 287.058 300.000 7.458 2 - 40000 4000.00 27.795 -16.954 10.841 4.86 0.143 0.778 0.318 0.685 252.169 300.000 7.671 2 - 50000 5000.00 35.166 -17.701 17.465 3.74 0.143 0.667 0.371 0.772 319.046 300.000 7.707 2 - 60000 6000.00 32.167 -29.744 2.423 4.13 0.143 0.667 0.364 0.299 291.832 300.000 7.480 2 - 70000 7000.00 23.891 -29.704 -5.813 7.00 0.214 0.400 0.182 0.265 216.755 300.000 9.375 2 - 80000 8000.00 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a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB004.stat b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB004.stat index c9f3502..22c1cf7 100644 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB004.stat +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_GB004.stat @@ -1,101 +1,101 @@ 0 0.00 28.286 24.828 53.114 12.87 0.000 NaN NaN 0.708 256.624 300.000 15.552 4 - 10000 1000.00 33.692 -20.764 12.928 6.80 0.000 1.000 0.561 0.573 305.673 300.000 8.878 4 - 20000 2000.00 28.849 -27.952 0.897 5.27 0.214 0.571 0.253 0.583 261.729 300.000 7.273 4 - 30000 3000.00 40.431 -15.824 24.607 5.18 0.071 0.750 0.398 1.064 366.810 300.000 8.590 4 - 40000 4000.00 32.969 -22.720 10.249 4.57 0.143 0.846 0.332 0.695 299.108 300.000 7.245 4 - 50000 5000.00 37.568 -32.431 5.137 5.01 0.143 0.833 0.337 0.568 340.841 300.000 6.784 4 - 60000 6000.00 24.278 -27.969 -3.691 4.73 0.071 0.833 0.295 0.712 220.262 300.000 8.027 4 - 70000 7000.00 31.899 -19.926 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1.000 0.277 3.431 10863.690 300.000 7.681 7 + 290000 29000.00 1041.708 704.293 1746.001 10.11 0.000 1.000 0.159 3.898 9450.912 300.000 12.870 7 + 300000 30000.00 1264.769 672.641 1937.411 8.58 0.000 1.000 0.273 3.815 11474.640 300.000 11.664 7 + 310000 31000.00 947.673 640.280 1587.952 6.67 0.071 0.500 0.136 6.574 8597.775 300.000 11.010 7 + 320000 32000.00 890.547 530.209 1420.756 6.19 0.143 0.778 0.222 5.391 8079.504 300.000 9.149 7 + 330000 33000.00 1047.528 546.022 1593.550 7.46 0.000 1.000 0.136 3.449 9503.718 300.000 11.616 7 + 340000 34000.00 1098.527 450.001 1548.527 9.01 0.071 0.000 0.136 6.082 9966.402 300.000 12.435 7 + 350000 35000.00 1026.091 430.838 1456.929 5.49 0.071 0.500 0.227 3.671 9309.227 300.000 9.188 7 + 360000 36000.00 1255.725 470.573 1726.298 8.30 0.000 1.000 0.227 8.556 11392.588 300.000 9.960 7 + 370000 37000.00 1115.162 684.458 1799.620 9.09 0.000 1.000 0.136 2.327 10117.322 300.000 11.453 7 + 380000 38000.00 945.415 698.923 1644.338 5.60 0.000 1.000 0.148 0.382 8577.296 300.000 8.401 7 + 390000 39000.00 872.345 482.426 1354.771 5.15 0.000 1.000 0.182 3.767 7914.366 300.000 8.942 7 + 400000 40000.00 1034.306 414.519 1448.825 8.36 0.071 0.500 0.136 4.275 9383.758 300.000 12.145 7 + 410000 41000.00 1183.617 490.904 1674.522 9.32 0.000 NaN NaN 3.885 10738.388 300.000 13.308 7 + 420000 42000.00 966.890 583.488 1550.379 6.94 0.000 1.000 0.136 3.913 8772.129 300.000 9.475 7 + 430000 43000.00 1060.544 661.652 1722.196 7.24 0.000 1.000 0.136 3.558 9621.802 300.000 11.232 7 + 440000 44000.00 1139.563 460.968 1600.531 5.22 0.071 0.800 0.173 4.629 10338.708 300.000 7.829 7 + 450000 45000.00 1350.569 454.057 1804.626 5.00 0.071 0.800 0.245 4.470 12253.057 300.000 8.838 7 + 460000 46000.00 1252.478 445.591 1698.069 7.32 0.000 1.000 0.182 4.385 11363.130 300.000 10.442 7 + 470000 47000.00 1242.652 446.726 1689.378 7.30 0.071 0.000 0.136 3.979 11273.984 300.000 11.470 7 + 480000 48000.00 1169.207 612.261 1781.468 6.40 0.071 0.750 0.159 8.611 10607.650 300.000 9.483 7 + 490000 49000.00 1101.961 604.812 1706.773 6.07 0.071 0.667 0.197 4.041 9997.562 300.000 9.585 7 + 500000 50000.00 1124.076 532.298 1656.374 8.14 0.143 0.333 0.152 2.215 10198.198 300.000 12.000 7 + 510000 51000.00 1240.034 560.043 1800.077 5.74 0.000 1.000 0.210 4.820 11250.231 300.000 9.393 7 + 520000 52000.00 932.975 692.513 1625.488 8.01 0.000 1.000 0.159 5.000 8464.429 300.000 10.987 7 + 530000 53000.00 1154.483 662.499 1816.982 7.27 0.000 1.000 0.136 6.372 10474.067 300.000 11.752 7 + 540000 54000.00 1104.890 469.050 1573.940 9.92 0.000 1.000 0.136 4.284 10024.136 300.000 13.250 7 + 550000 55000.00 1057.361 443.364 1500.725 8.73 0.071 0.500 0.159 2.931 9592.926 300.000 11.449 7 + 560000 56000.00 1075.460 575.113 1650.573 9.51 0.000 NaN NaN 3.453 9757.130 300.000 13.559 7 + 570000 57000.00 1068.624 675.633 1744.258 8.03 0.000 1.000 0.136 3.261 9695.112 300.000 11.409 7 + 580000 58000.00 1097.870 369.029 1466.898 9.07 0.000 1.000 0.136 3.454 9960.440 300.000 12.744 7 + 590000 59000.00 948.376 594.559 1542.935 7.92 0.000 1.000 0.273 4.098 8604.156 300.000 9.521 7 + 600000 60000.00 1075.226 683.064 1758.290 4.63 0.000 1.000 0.432 3.591 9755.003 300.000 9.155 7 + 610000 61000.00 1139.748 503.786 1643.534 6.89 0.000 NaN NaN 4.930 10340.385 300.000 10.212 7 + 620000 62000.00 977.568 466.005 1443.573 9.56 0.000 1.000 0.136 2.143 8869.005 300.000 12.159 7 + 630000 63000.00 1000.563 672.977 1673.540 10.08 0.071 0.000 0.136 6.112 9077.624 300.000 13.934 7 + 640000 64000.00 1349.674 496.061 1845.735 5.98 0.143 0.500 0.159 3.752 12244.940 300.000 10.105 7 + 650000 65000.00 1042.367 468.533 1510.900 5.41 0.000 1.000 0.288 3.356 9456.890 300.000 9.071 7 + 660000 66000.00 821.161 494.738 1315.900 6.52 0.000 1.000 0.136 3.481 7449.999 300.000 10.577 7 + 670000 67000.00 944.178 540.651 1484.829 6.70 0.000 1.000 0.250 2.820 8566.069 300.000 8.445 7 + 680000 68000.00 1231.742 532.806 1764.548 9.62 0.000 NaN NaN 5.112 11175.003 300.000 13.385 7 + 690000 69000.00 1409.935 551.966 1961.901 4.02 0.000 1.000 0.159 5.052 12791.659 300.000 8.829 7 + 700000 70000.00 1034.961 757.248 1792.210 9.67 0.000 NaN NaN 1.289 9389.703 300.000 12.825 7 + 710000 71000.00 943.511 513.066 1456.577 7.59 0.071 0.500 0.227 2.163 8560.020 300.000 11.191 7 + 720000 72000.00 1021.604 515.837 1537.441 6.59 0.000 NaN NaN 5.090 9268.523 300.000 11.238 7 + 730000 73000.00 1033.918 453.933 1487.851 4.62 0.000 1.000 0.345 3.775 9380.236 300.000 7.779 7 + 740000 74000.00 1110.657 682.858 1793.515 9.36 0.000 NaN NaN 4.617 10076.452 300.000 13.304 7 + 750000 75000.00 1030.399 543.252 1573.651 6.28 0.143 0.500 0.170 6.393 9348.309 300.000 8.864 7 + 760000 76000.00 843.705 553.989 1397.694 8.72 0.000 1.000 0.152 4.319 7654.526 300.000 12.249 7 + 770000 77000.00 1095.760 532.784 1628.544 8.52 0.000 1.000 0.352 3.708 9941.298 300.000 10.416 7 + 780000 78000.00 1179.967 537.697 1717.664 8.54 0.000 1.000 0.136 3.176 10705.269 300.000 12.564 7 + 790000 79000.00 1216.721 567.511 1784.232 7.34 0.000 NaN NaN 5.518 11038.722 300.000 11.292 7 + 800000 80000.00 956.459 532.368 1488.826 5.68 0.000 1.000 0.333 4.238 8677.487 300.000 9.295 7 + 810000 81000.00 932.535 449.945 1382.480 6.96 0.000 1.000 0.182 4.218 8460.439 300.000 10.654 7 + 820000 82000.00 1087.929 564.570 1652.499 7.15 0.000 1.000 0.258 4.307 9870.251 300.000 9.355 7 + 830000 83000.00 993.836 631.221 1625.057 8.86 0.000 1.000 0.167 4.598 9016.595 300.000 11.316 7 + 840000 84000.00 1115.389 633.615 1749.004 9.97 0.071 0.667 0.136 2.329 10119.390 300.000 13.602 7 + 850000 85000.00 1465.214 551.090 2016.304 7.88 0.071 0.667 0.152 0.752 13293.182 300.000 12.194 7 + 860000 86000.00 1003.989 556.487 1560.476 8.69 0.000 1.000 0.152 5.057 9108.710 300.000 11.652 7 + 870000 87000.00 1103.240 625.213 1728.452 10.31 0.000 1.000 0.136 2.749 10009.159 300.000 13.283 7 + 880000 88000.00 961.057 624.327 1585.384 6.61 0.000 1.000 0.258 3.160 8719.205 300.000 8.825 7 + 890000 89000.00 891.788 674.056 1565.843 7.58 0.071 0.800 0.245 4.253 8090.760 300.000 9.369 7 + 900000 90000.00 1081.040 401.393 1482.433 6.40 0.071 0.667 0.182 3.238 9807.754 300.000 8.861 7 + 910000 91000.00 1001.937 560.221 1562.158 7.51 0.000 NaN NaN 3.155 9090.093 300.000 9.671 7 + 920000 92000.00 861.017 600.335 1461.352 5.54 0.000 NaN NaN 4.157 7811.590 300.000 9.483 7 + 930000 93000.00 966.183 688.969 1655.152 5.94 0.000 1.000 0.307 5.604 8765.709 300.000 7.749 7 + 940000 94000.00 975.496 557.047 1532.543 8.73 0.000 1.000 0.136 3.976 8850.200 300.000 11.204 7 + 950000 95000.00 924.207 666.841 1591.048 9.61 0.000 NaN NaN 3.520 8384.880 300.000 12.302 7 + 960000 96000.00 1037.910 587.810 1625.720 7.24 0.143 0.714 0.169 3.170 9416.455 300.000 10.147 7 + 970000 97000.00 1199.307 469.590 1668.897 9.57 0.000 NaN NaN 5.835 10880.733 300.000 12.600 7 + 980000 98000.00 1014.361 738.072 1752.433 7.61 0.071 0.500 0.136 3.909 9202.810 300.000 9.388 7 + 990000 99000.00 1162.913 596.107 1759.021 6.14 0.000 1.000 0.182 8.051 10550.552 300.000 9.419 7 + 1000000 100000.00 1158.798 376.611 1535.409 7.74 0.000 1.000 0.136 5.323 10513.214 300.000 9.818 7 diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD000.cx b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD000.cx index a5b4bc5..f1725e9 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD000.cx and b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD000.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD001.cx b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD001.cx index f711575..cf79c08 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD001.cx and b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD001.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD002.cx b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD002.cx index 1ca4ff7..d814f3e 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD002.cx and b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD002.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD003.cx b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD003.cx index 583b686..32fb3c9 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD003.cx and b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD003.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD004.cx b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD004.cx index c031c31..bc96a17 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD004.cx and b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD004.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD005.cx b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD005.cx index aac14ac..426078b 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD005.cx and b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD005.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD006.cx b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD006.cx index 212d092..24a4e67 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD006.cx and b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD006.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD007.cx b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD007.cx index b5edea9..54fde9a 100644 Binary files a/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD007.cx and b/examples/unres/new/microcanonical/RESPA/ff_gab/1L2Y_micro_MD007.cx differ diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 b/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 deleted file mode 100644 index ab6aaee..0000000 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/fort.2 +++ /dev/null @@ -1,1190 +0,0 @@ -====================MD calculation start==================== -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 - acceleration/energy drift too large 15.030Momenta 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 - acceleration/energy drift too large 10.8419463548504 - 13.0028622840329 split increased to 2 itime 34735 - itsplit 1 -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 -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 - acceleration/energy drift too large 10.4510216742182 - 33.6134182993920 split increased to 2 itime 81334 - itsplit 1 -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 -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 10.0423940124104 Velocities reset to random values, time 13999.90 -Momenta zeroed out, time 13999.90 -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 - acceleration/energy drift too large 10.7392559950983 - 18.8763756991492 split increased to 2 itime 231267 - itsplit 1 -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 - acceleration/energy drift too large 16.8385519363776 - 23.8103553668110 split increased to 2 itime 281760 - itsplit 1 -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 - acceleration/energy drift too large 10.8763026044751 - 13.8419707872511 split increased to 2 itime 342553 - itsplit 1 -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 - acceleration/energy drift too large 14.2514662479387 - 19.9974723546334 split increased to 2 itime 439651 - itsplit 1 -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 -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 -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 - acceleration/energy drift too large 5.88578703999204 - 10.5295730963670 split increased to 2 itime 539255 - itsplit 1 -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 -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 - acceleration/energy drift too large 5.74118683160867 - 11.4988462379421 split increased to 2 itime 567593 - itsplit 1 -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 -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 - acceleration/energy drift too large 11.4247690173388 - 14.2412343120624 split increased to 2 itime 649964 - itsplit 1 -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 - acceleration/energy drift too large 15.1333986044294 - 20.7881572994164 split increased to 2 itime 661122 - itsplit 1 -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 -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 - acceleration/energy drift too large 6.93225730799773 - 15.9216311969012 split increased to 2 itime 682721 - itsplit 1 -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 68MomentaMomenta zeroed out, time 69MomentaMomenta zeroed out, time 69VelocitMomenta 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 69MomentaMomenta zeroed out, time 70MomentaMomenta 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 -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 70MomentaMomenta zeroed out, time 71099.90 -Momenta zeroed out, time 71199.90 -Momenta zeroed out, time 71299.90 - acceleration/energy drift too large 10.561Momenta 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 - acceleration/energy drift too large 10.0170763907631 - 14.0676770718192 split increased to 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 - acceleration/energy drift too large 6.13569716502020 - 13.4878161765984 split increased to 2 itime 759848 - itsplit Momenta zerVelocities reset to random values,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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time Momenta zerVelocities reset to random values,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 randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time 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 -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 - acceleration/energy drift too large 10.3879357431735 - 12.5183801324118 split increased to 2 itime 864636 - itsplit 1 -Momenta zeroed out, time 86499.90 -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 - acceleration/energy drift too large 9.06007402796256 - 11.3587332805837 split increased to 2 itime 890425 - itsplit 1 -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 - acceleration/energy drift too large 7.52281367786442 - 22.7186482742590 split increased to 2 itime 901855 - itsplit 1 -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 -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: 7.81250E-03 - Energy & gradient evaluation: 3.08855E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.27176E+02 - - -============================ End of MD calculation =========================== -98999.90 -Momenta zeroed out, time 99099.90 -Momenta zeroed out, time 99199.90 - acceleration/energy drift too large 9.12586406008590 - 10.2724657242954 split increased to 2 itime 992846 - itsplit 1 -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: 7.81250E-03 - Energy & gradient evaluation: 3.10367E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.28727E+02 - - -============================ End of MD calculation =========================== -setup: 0.00000E+00 - MD steps: 3.25055E+02 - - -============================ End of MD calculation =========================== -t, 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: 7.81250E-03 - Energy & gradient evaluation: 3.07465E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.26270E+02 - - -============================ End of MD calculation =========================== diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh b/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh index f8c2a4a..68f562a 100755 --- a/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh +++ b/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh @@ -6,8 +6,7 @@ setenv OUT1FILE YES #----------------------------------------------------------------------------- setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe #----------------------------------------------------------------------------- -setenv UNRES_ROOT /users/adam/unres/ -setenv DD $UNRES_ROOT/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM setenv BONDPAR $DD/bond.parm setenv THETPAR $DD/thetaml.5parm setenv ROTPAR $DD/scgauss.parm @@ -16,7 +15,8 @@ setenv TORDPAR $DD/torsion_double_631Gdp.parm setenv ELEPAR $DD/electr_631Gdp.parm setenv SIDEPAR $DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 -setenv SCCORPAR $DD/rotcorr_AM1.parm +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat setenv SCPPAR $DD/scp.parm setenv PATTERN $DD/patterns.cart #----------------------------------------------------------------------------- diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp index 6c16dfd..594cf5c 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.inp @@ -1,7 +1,7 @@ 1L2Y microcanonical simulation with VTS algorithm in ff_1l2y SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 -nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf & -tau_bath=1.0 t_bath=300 reset_vel=10000 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & +tau_bath=1.0 t_bath=300 reset_vel=0 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.out_GB000 index 01b8618..1612412 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.out_GB000 +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro.out_GB000 @@ -30,8 +30,8 @@ United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ - Version 2.5 build 298 - compiled Thu Jul 5 05:49:13 2012 + Version 2.5 build 303 + compiled Mon Jul 23 17:44:56 2012 compiled by jal47@matrix.chem.cornell.edu OS name: Linux OS release: 2.6.34.9-69.fc13.x86_64 @@ -90,11 +90,7 @@ Maximum predicted energy drift to reduce the timestep/increase split number: 10 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 +Microcanonical mode calculation ============================== End of MD run setup ============================= @@ -396,1117 +392,17 @@ Initial: maximum acceleration 4.85027E+00 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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: 3.90625E-03 - Energy & gradient evaluation: 2.74480E+02 + MD calculations setup: 1.17188E-02 + Energy & gradient evaluation: 4.71867E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 3.06910E+02 + MD steps: 5.30824E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. - Total wall clock time 309.003906250000 sec + Total wall clock time 541.898437500000 sec diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst index bb5a0d1..c5cd584 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 100000.000001333 32.3915266235736 -27.1878905506641 - 5.20363607290945 300.000000000000 + 13066.0736971021 1912.47599900802 1397.50807707475 + 3309.98407608277 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.79449E-01 0.13077E-01 -0.80661E-01 - -0.73110E-01 -0.18301E+00 -0.17492E+00 - -0.22646E+00 0.11150E+00 0.25973E+00 - 0.45099E+00 0.95345E-02 -0.74749E-01 - -0.29926E+00 0.12195E+00 -0.19633E-01 - 0.12776E+00 0.15862E-01 0.19771E+00 - 0.29078E+00 -0.44818E-01 -0.47948E-01 - -0.37535E+00 0.10156E-01 -0.71451E-01 - -0.71556E-01 -0.17745E+00 0.80092E-01 - 0.21751E+00 0.11774E+00 -0.82523E-01 - -0.10722E+00 0.89936E-03 0.10856E+00 - -0.13742E+00 0.30178E+00 -0.70194E-01 - 0.21594E+00 -0.28440E+00 -0.22100E-01 - -0.46900E-01 0.70506E-01 -0.91810E-01 - 0.69207E-01 -0.21539E+00 0.14274E-01 - -0.13458E+00 0.14386E+00 -0.15449E-01 - 0.54497E-01 0.92630E-01 0.59473E-01 - -0.94090E-01 -0.21647E-01 0.71473E-01 - 0.93531E-01 0.16710E+00 0.43092E-01 + -0.37077E+01 0.87280E+00 0.67933E-01 + 0.15652E+01 0.26803E+00 0.10615E+01 + -0.34493E+00 0.14240E+01 0.16578E+01 + 0.62759E+00 -0.24139E+01 -0.13334E+01 + 0.15803E+00 0.10216E+01 -0.12958E+00 + -0.74786E+00 0.74361E+00 0.16643E+01 + 0.44027E+00 -0.18538E+01 -0.18142E+01 + 0.37625E+00 0.19493E+01 0.12265E+01 + -0.17928E+00 -0.17348E+01 -0.53784E+00 + -0.10115E+00 -0.78286E+00 -0.50403E-01 + 0.22147E+00 0.46658E+01 -0.10641E+01 + -0.26530E+00 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13066.07 1909.852 1400.132 3309.984 6.01 0.000 NaN NaN 0.000 17327.161 300.000 10.845 0 + 700000 13066.07 1909.952 1400.032 3309.984 6.01 0.000 NaN NaN 0.000 17328.073 300.000 10.845 0 + 710000 13066.07 1910.053 1399.931 3309.984 6.01 0.000 NaN NaN 0.000 17328.985 300.000 10.845 0 + 720000 13066.07 1910.153 1399.831 3309.984 6.01 0.000 NaN NaN 0.000 17329.897 300.000 10.845 0 + 730000 13066.07 1910.254 1399.730 3309.984 6.01 0.000 NaN NaN 0.000 17330.809 300.000 10.845 0 + 740000 13066.07 1910.354 1399.630 3309.984 6.01 0.000 NaN NaN 0.000 17331.720 300.000 10.845 0 + 750000 13066.07 1910.455 1399.529 3309.984 6.01 0.000 NaN NaN 0.000 17332.632 300.000 10.845 0 + 760000 13066.07 1910.555 1399.429 3309.984 6.01 0.000 NaN NaN 0.000 17333.543 300.000 10.845 0 + 770000 13066.07 1910.656 1399.329 3309.984 6.01 0.000 NaN NaN 0.000 17334.454 300.000 10.845 0 + 780000 13066.07 1910.756 1399.228 3309.984 6.01 0.000 NaN NaN 0.000 17335.365 300.000 10.845 0 + 790000 13066.07 1910.856 1399.128 3309.984 6.01 0.000 NaN NaN 0.000 17336.276 300.000 10.845 0 + 800000 13066.07 1910.957 1399.027 3309.984 6.01 0.000 NaN NaN 0.000 17337.187 300.000 10.845 0 + 810000 13066.07 1911.057 1398.927 3309.984 6.01 0.000 NaN NaN 0.000 17338.098 300.000 10.845 0 + 820000 13066.07 1911.157 1398.827 3309.984 6.01 0.000 NaN NaN 0.000 17339.008 300.000 10.844 0 + 830000 13066.07 1911.258 1398.726 3309.984 6.01 0.000 NaN NaN 0.000 17339.918 300.000 10.844 0 + 840000 13066.07 1911.358 1398.626 3309.984 6.01 0.000 NaN NaN 0.000 17340.829 300.000 10.844 0 + 850000 13066.07 1911.458 1398.526 3309.984 6.01 0.000 NaN NaN 0.000 17341.739 300.000 10.844 0 + 860000 13066.07 1911.559 1398.425 3309.984 6.01 0.000 NaN NaN 0.000 17342.648 300.000 10.844 0 + 870000 13066.07 1911.659 1398.325 3309.984 6.01 0.000 NaN NaN 0.000 17343.558 300.000 10.844 0 + 880000 13066.07 1911.759 1398.225 3309.984 6.01 0.000 NaN NaN 0.000 17344.467 300.000 10.844 0 + 890000 13066.07 1911.859 1398.125 3309.984 6.01 0.000 NaN NaN 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0 + 1000000 13066.07 1912.476 1397.508 3309.984 6.01 0.000 NaN NaN 0.000 17350.970 300.000 10.844 0 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB001.stat b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB001.stat index 7d01425..fb0b619 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB001.stat +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB001.stat @@ -1,101 +1,101 @@ 0 0.00 30.401 115.074 145.475 12.87 0.000 NaN NaN 4.850 275.816 300.000 15.552 1 - 10000 1000.00 32.824 -24.048 8.776 3.19 0.214 0.700 0.286 0.094 297.797 300.000 6.659 1 - 20000 2000.00 31.781 -20.558 11.223 4.48 0.214 0.625 0.250 0.254 288.330 300.000 7.059 1 - 30000 3000.00 33.879 -31.321 2.557 2.43 0.357 0.500 0.282 0.184 307.366 300.000 7.151 1 - 40000 4000.00 32.422 -22.174 10.248 3.81 0.143 0.800 0.277 0.290 294.151 300.000 6.784 1 - 50000 5000.00 32.222 -28.031 4.191 2.90 0.571 0.467 0.248 0.402 292.334 300.000 6.564 1 - 60000 6000.00 32.342 -20.167 12.175 3.16 0.357 0.583 0.231 0.246 293.424 300.000 7.092 1 - 70000 7000.00 32.678 -16.391 16.287 4.52 0.214 0.700 0.214 0.111 296.470 300.000 8.144 1 - 80000 8000.00 33.166 -29.241 3.925 3.09 0.286 0.750 0.259 0.167 300.897 300.000 6.933 1 - 90000 9000.00 31.884 -22.077 9.807 2.62 0.214 0.571 0.175 0.311 289.272 300.000 7.290 1 - 100000 10000.00 33.418 -19.199 14.219 4.15 0.143 0.800 0.314 0.209 303.183 300.000 6.879 1 - 110000 11000.00 32.563 -18.178 14.385 3.92 0.143 0.800 0.445 0.253 295.426 300.000 6.735 1 - 120000 12000.00 32.384 -27.884 4.499 3.14 0.214 0.727 0.372 0.249 293.801 300.000 6.576 1 - 130000 13000.00 33.407 -34.490 -1.084 3.65 0.286 0.714 0.390 0.140 303.081 300.000 6.602 1 - 140000 14000.00 33.771 -33.216 0.555 3.91 0.286 0.750 0.403 0.158 306.387 300.000 6.629 1 - 150000 15000.00 33.135 -28.328 4.807 2.56 0.429 0.455 0.335 0.263 300.619 300.000 6.839 1 - 160000 16000.00 34.539 -23.150 11.389 3.12 0.357 0.643 0.321 0.209 313.355 300.000 6.980 1 - 170000 17000.00 32.974 -25.503 7.471 3.99 0.286 0.556 0.232 0.193 299.155 300.000 7.345 1 - 180000 18000.00 32.358 -32.528 -0.169 3.03 0.071 0.929 0.357 0.174 293.572 300.000 6.308 1 - 190000 19000.00 32.467 -22.803 9.664 3.49 0.214 0.727 0.281 0.156 294.556 300.000 6.850 1 - 200000 20000.00 33.670 -31.186 2.484 2.74 0.357 0.500 0.218 0.150 305.468 300.000 7.143 1 - 210000 21000.00 33.299 -34.288 -0.990 2.89 0.357 0.643 0.263 0.181 302.105 300.000 6.686 1 - 220000 22000.00 33.249 -28.287 4.962 2.64 0.571 0.429 0.192 0.161 301.654 300.000 6.796 1 - 230000 23000.00 33.296 -22.798 10.498 4.45 0.286 0.500 0.159 0.384 302.079 300.000 7.942 1 - 240000 24000.00 32.307 -23.326 8.981 3.46 0.357 0.667 0.364 0.483 293.106 300.000 6.632 1 - 250000 25000.00 31.872 -23.391 8.482 3.15 0.286 0.636 0.269 0.328 289.163 300.000 6.548 1 - 260000 26000.00 33.054 -20.849 12.205 3.11 0.357 0.667 0.318 0.146 299.885 300.000 6.915 1 - 270000 27000.00 32.035 -14.648 17.387 3.89 0.357 0.545 0.302 0.427 290.641 300.000 7.162 1 - 280000 28000.00 34.012 -26.590 7.423 3.28 0.214 0.700 0.377 0.152 308.578 300.000 6.741 1 - 290000 29000.00 32.612 -31.531 1.080 3.29 0.214 0.750 0.360 0.160 295.870 300.000 6.643 1 - 300000 30000.00 33.356 -22.593 10.763 3.38 0.286 0.600 0.268 0.525 302.623 300.000 7.439 1 - 310000 31000.00 33.191 -20.653 12.538 3.48 0.286 0.500 0.273 0.369 301.125 300.000 6.851 1 - 320000 32000.00 33.156 -26.781 6.375 3.97 0.143 0.846 0.346 0.236 300.812 300.000 6.560 1 - 330000 33000.00 32.717 -31.892 0.826 4.07 0.214 0.842 0.289 0.247 296.827 300.000 6.421 1 - 340000 34000.00 33.484 -31.238 2.246 3.94 0.143 0.857 0.390 0.283 303.781 300.000 7.075 1 - 350000 35000.00 32.691 -29.995 2.697 3.59 0.143 0.778 0.328 0.340 296.594 300.000 6.636 1 - 360000 36000.00 33.158 -31.365 1.793 2.57 0.357 0.615 0.227 0.460 300.827 300.000 6.998 1 - 370000 37000.00 34.221 -14.147 20.074 3.10 0.214 0.750 0.277 0.140 310.472 300.000 6.935 1 - 380000 38000.00 33.069 -23.071 9.998 3.98 0.214 0.786 0.383 0.177 300.022 300.000 6.989 1 - 390000 39000.00 31.981 -27.126 4.856 2.90 0.500 0.500 0.273 0.309 290.151 300.000 7.169 1 - 400000 40000.00 32.797 -29.587 3.210 3.40 0.143 0.867 0.376 0.219 297.551 300.000 6.606 1 - 410000 41000.00 33.752 -33.460 0.292 3.09 0.214 0.700 0.255 0.174 306.213 300.000 7.322 1 - 420000 42000.00 33.486 -32.364 1.122 2.82 0.357 0.444 0.172 0.156 303.803 300.000 7.546 1 - 430000 43000.00 32.431 -19.637 12.794 3.27 0.286 0.600 0.282 0.166 294.230 300.000 7.122 1 - 440000 44000.00 33.455 -21.212 12.243 3.21 0.071 0.923 0.241 0.082 303.522 300.000 7.340 1 - 450000 45000.00 32.767 -28.636 4.131 3.07 0.286 0.714 0.305 0.145 297.281 300.000 6.578 1 - 460000 46000.00 33.299 -23.439 9.859 2.62 0.214 0.727 0.215 0.414 302.104 300.000 7.014 1 - 470000 47000.00 33.696 -26.591 7.104 3.50 0.286 0.750 0.341 0.430 305.703 300.000 6.577 1 - 480000 48000.00 33.102 -30.179 2.923 2.74 0.357 0.444 0.177 0.148 300.319 300.000 7.131 1 - 490000 49000.00 32.595 -19.736 12.858 2.85 0.214 0.700 0.295 0.143 295.715 300.000 7.020 1 - 500000 50000.00 32.415 -25.808 6.608 3.35 0.286 0.600 0.191 0.323 294.087 300.000 7.667 1 - 510000 51000.00 31.765 -32.649 -0.884 2.38 0.429 0.500 0.303 0.348 288.184 300.000 6.977 1 - 520000 52000.00 32.754 -32.988 -0.234 3.06 0.357 0.688 0.355 0.214 297.160 300.000 6.730 1 - 530000 53000.00 34.437 -22.096 12.341 3.18 0.214 0.625 0.182 0.261 312.433 300.000 7.242 1 - 540000 54000.00 33.408 -32.831 0.577 2.68 0.286 0.765 0.267 0.238 303.095 300.000 6.574 1 - 550000 55000.00 33.006 -33.036 -0.031 3.24 0.286 0.733 0.433 0.098 299.443 300.000 6.351 1 - 560000 56000.00 32.728 -28.295 4.433 6.73 0.143 0.714 0.195 0.409 296.925 300.000 8.826 1 - 570000 57000.00 32.467 -28.200 4.268 2.75 0.357 0.444 0.338 0.367 294.562 300.000 7.041 1 - 580000 58000.00 32.820 -26.233 6.587 5.87 0.214 0.625 0.170 0.077 297.764 300.000 8.582 1 - 590000 59000.00 34.748 -31.763 2.985 3.23 0.357 0.688 0.310 0.325 315.252 300.000 6.525 1 - 600000 60000.00 33.452 -12.882 20.570 3.18 0.286 0.500 0.182 0.109 303.497 300.000 7.521 1 - 610000 61000.00 32.303 -23.481 8.822 6.63 0.286 0.667 0.193 0.159 293.072 300.000 8.143 1 - 620000 62000.00 32.729 -19.413 13.316 5.08 0.071 0.750 0.159 0.104 296.933 300.000 8.677 1 - 630000 63000.00 31.902 -23.915 7.986 5.62 0.143 0.833 0.261 0.353 289.428 300.000 6.636 1 - 640000 63999.90 32.689 -25.619 7.069 6.58 0.143 0.714 0.208 0.467 296.570 300.000 6.978 1 - 650000 64999.90 33.086 -37.166 -4.080 5.45 0.143 0.833 0.280 0.554 300.174 300.000 6.839 1 - 660000 65999.90 32.791 -21.270 11.521 5.78 0.214 0.700 0.282 0.663 297.499 300.000 7.695 1 - 670000 66999.90 32.396 -23.781 8.616 5.78 0.214 0.700 0.255 0.390 293.917 300.000 7.069 1 - 680000 67999.90 31.789 -26.184 5.605 6.16 0.000 1.000 0.237 0.417 288.407 300.000 7.514 1 - 690000 68999.90 32.187 -22.317 9.870 6.40 0.143 0.818 0.231 0.626 292.014 300.000 7.409 1 - 700000 69999.90 33.160 -24.343 8.817 6.48 0.286 0.556 0.197 0.201 300.843 300.000 7.301 1 - 710000 70999.90 32.440 -17.495 14.945 5.05 0.000 1.000 0.182 0.347 294.315 300.000 7.395 1 - 720000 71999.90 32.336 -23.730 8.606 2.88 0.286 0.733 0.291 0.355 293.366 300.000 6.712 1 - 730000 72999.90 32.469 -22.016 10.453 2.58 0.357 0.615 0.301 0.518 294.574 300.000 6.911 1 - 740000 73999.90 33.056 -23.182 9.874 2.98 0.357 0.583 0.273 0.151 299.901 300.000 6.629 1 - 750000 74999.90 32.803 -19.334 13.469 4.19 0.286 0.765 0.316 0.653 297.604 300.000 6.342 1 - 760000 75999.90 33.584 -28.631 4.953 3.27 0.429 0.538 0.297 0.323 304.692 300.000 6.640 1 - 770000 76999.90 32.505 -18.348 14.157 3.17 0.286 0.600 0.218 0.237 294.900 300.000 7.514 1 - 780000 77999.90 33.173 -30.010 3.163 2.89 0.429 0.455 0.215 0.405 300.964 300.000 7.049 1 - 790000 78999.90 31.221 -27.586 3.635 2.53 0.571 0.467 0.245 0.411 283.256 300.000 6.700 1 - 800000 79999.90 32.376 -28.812 3.564 3.05 0.357 0.583 0.208 0.414 293.733 300.000 7.404 1 - 810000 80999.90 33.842 -27.237 6.605 3.63 0.143 0.857 0.354 0.398 307.034 300.000 6.862 1 - 820000 81999.90 31.896 -27.349 4.547 3.72 0.286 0.778 0.318 0.465 289.374 300.000 6.532 1 - 830000 82999.90 33.472 -21.054 12.417 5.99 0.214 0.625 0.170 0.259 303.672 300.000 9.186 1 - 840000 83999.90 33.547 -29.293 4.253 3.09 0.143 0.778 0.242 0.144 304.352 300.000 6.973 1 - 850000 84999.90 33.079 -26.188 6.891 3.40 0.286 0.636 0.264 0.242 300.111 300.000 6.789 1 - 860000 85999.90 31.710 -14.547 17.163 2.67 0.071 0.889 0.217 0.430 287.690 300.000 7.522 1 - 870000 86999.90 32.663 -29.145 3.518 2.95 0.286 0.600 0.241 0.304 296.338 300.000 7.162 1 - 880000 87999.90 33.247 -23.337 9.910 3.24 0.357 0.615 0.280 0.364 301.637 300.000 6.596 1 - 890000 88999.90 32.288 -25.172 7.116 2.46 0.429 0.500 0.242 0.208 292.933 300.000 7.189 1 - 900000 89999.90 32.639 -29.765 2.875 3.91 0.357 0.667 0.333 0.266 296.121 300.000 6.630 1 - 910000 90999.90 32.385 -25.940 6.446 3.35 0.357 0.375 0.170 0.096 293.817 300.000 7.785 1 - 920000 91999.90 33.341 -24.659 8.682 2.79 0.357 0.706 0.340 0.422 302.485 300.000 6.905 1 - 930000 92999.90 32.305 -16.423 15.883 3.70 0.357 0.615 0.364 0.402 293.090 300.000 6.879 1 - 940000 93999.90 32.670 -18.650 14.020 3.38 0.214 0.625 0.222 0.121 296.403 300.000 7.353 1 - 950000 94999.90 33.380 -24.611 8.770 3.31 0.214 0.727 0.264 0.215 302.845 300.000 6.993 1 - 960000 95999.90 32.934 -30.355 2.579 2.53 0.357 0.615 0.234 0.103 298.793 300.000 7.217 1 - 970000 96999.90 32.403 -35.503 -3.099 2.75 0.429 0.647 0.294 0.383 293.979 300.000 6.836 1 - 980000 97999.90 33.142 -32.041 1.101 2.49 0.500 0.588 0.289 0.278 300.681 300.000 6.772 1 - 990000 98999.90 33.063 -16.155 16.908 3.70 0.214 0.700 0.182 0.112 299.963 300.000 7.684 1 - 1000000 99999.90 33.456 -26.768 6.688 3.06 0.143 0.833 0.284 0.182 303.527 300.000 6.629 1 + 10000 999.95 100.462 52.804 153.266 4.50 0.143 0.500 0.295 0.441 911.447 300.000 7.627 1 + 20000 1999.90 107.218 65.226 172.444 4.35 0.000 1.000 0.182 0.811 972.740 300.000 9.122 1 + 30000 2999.90 110.448 80.569 191.017 5.32 0.071 0.000 0.136 0.281 1002.039 300.000 9.540 1 + 40000 3999.90 140.467 69.072 209.539 5.55 0.071 0.000 0.136 0.516 1274.388 300.000 9.455 1 + 50000 4999.90 129.575 86.308 215.883 9.07 0.000 NaN NaN 1.386 1175.572 300.000 12.896 1 + 60000 5999.20 163.436 132.573 296.009 8.19 0.071 0.667 0.136 0.428 1482.771 300.000 10.448 1 + 70000 6998.03 224.914 91.536 316.450 10.81 0.071 0.000 0.136 0.703 2040.536 300.000 13.758 1 + 80000 7997.94 306.269 127.182 433.451 10.00 0.000 NaN NaN 0.263 2778.628 300.000 13.271 1 + 90000 8988.64 466.928 259.921 726.848 7.65 0.000 1.000 0.227 0.523 4236.210 300.000 8.689 1 + 100000 9984.04 896.020 441.299 1337.319 7.90 0.000 1.000 0.318 2.442 8129.154 300.000 10.982 1 + 110000 10933.28 1030.782 853.857 1884.640 8.11 0.000 1.000 0.205 0.000 9351.791 300.000 11.384 1 + 120000 11683.55 1504.457 887.305 2391.762 7.47 0.071 0.800 0.191 3.697 13649.210 300.000 9.477 1 + 130000 11813.50 2013.733 714.729 2728.462 7.61 0.000 1.000 0.159 0.000 18269.622 300.000 10.550 1 + 140000 11813.51 2012.744 715.717 2728.462 7.61 0.000 1.000 0.159 0.000 18260.656 300.000 10.549 1 + 150000 11813.51 2012.181 716.281 2728.462 7.61 0.000 1.000 0.159 0.000 18255.545 300.000 10.549 1 + 160000 11813.51 2011.660 716.801 2728.462 7.61 0.000 1.000 0.159 0.000 18250.822 300.000 10.549 1 + 170000 11813.51 2011.336 717.125 2728.462 7.61 0.000 1.000 0.159 0.000 18247.883 300.000 10.549 1 + 180000 11813.51 2011.043 717.418 2728.462 7.61 0.000 1.000 0.159 0.000 18245.223 300.000 10.549 1 + 190000 11813.51 2010.737 717.725 2728.462 7.61 0.000 1.000 0.159 0.000 18242.441 300.000 10.549 1 + 200000 11813.52 2010.416 718.046 2728.462 7.61 0.000 1.000 0.159 0.000 18239.530 300.000 10.549 1 + 210000 11813.52 2010.207 718.254 2728.462 7.61 0.000 1.000 0.159 0.000 18237.639 300.000 10.549 1 + 220000 11813.52 2010.037 718.425 2728.462 7.61 0.000 1.000 0.159 0.000 18236.090 300.000 10.549 1 + 230000 11813.52 2009.862 718.600 2728.462 7.61 0.000 1.000 0.159 0.000 18234.504 300.000 10.549 1 + 240000 11813.52 2009.683 718.779 2728.462 7.61 0.000 1.000 0.159 0.000 18232.882 300.000 10.549 1 + 250000 11813.52 2009.500 718.962 2728.462 7.61 0.000 1.000 0.159 0.000 18231.221 300.000 10.549 1 + 260000 11813.52 2009.313 719.149 2728.462 7.61 0.000 1.000 0.159 0.000 18229.522 300.000 10.549 1 + 270000 11813.52 2009.121 719.341 2728.462 7.61 0.000 1.000 0.159 0.000 18227.782 300.000 10.549 1 + 280000 11813.52 2008.925 719.537 2728.462 7.61 0.000 1.000 0.159 0.000 18226.002 300.000 10.549 1 + 290000 11813.52 2008.724 719.738 2728.462 7.61 0.000 1.000 0.159 0.000 18224.179 300.000 10.549 1 + 300000 11813.52 2008.620 719.842 2728.462 7.61 0.000 1.000 0.159 0.000 18223.236 300.000 10.549 1 + 310000 11813.52 2008.516 719.945 2728.462 7.61 0.000 1.000 0.159 0.000 18222.297 300.000 10.549 1 + 320000 11813.52 2008.411 720.050 2728.462 7.61 0.000 1.000 0.159 0.000 18221.347 300.000 10.549 1 + 330000 11813.52 2008.306 720.156 2728.462 7.61 0.000 1.000 0.159 0.000 18220.385 300.000 10.549 1 + 340000 11813.52 2008.198 720.263 2728.462 7.61 0.000 1.000 0.159 0.000 18219.412 300.000 10.549 1 + 350000 11813.52 2008.090 720.372 2728.462 7.61 0.000 1.000 0.159 0.000 18218.427 300.000 10.549 1 + 360000 11813.52 2007.980 720.482 2728.462 7.61 0.000 1.000 0.159 0.000 18217.431 300.000 10.549 1 + 370000 11813.52 2007.869 720.593 2728.462 7.61 0.000 1.000 0.159 0.000 18216.422 300.000 10.549 1 + 380000 11813.52 2007.756 720.705 2728.462 7.61 0.000 1.000 0.159 0.000 18215.401 300.000 10.549 1 + 390000 11813.52 2007.642 720.819 2728.462 7.61 0.000 1.000 0.159 0.000 18214.368 300.000 10.549 1 + 400000 11813.52 2007.527 720.935 2728.462 7.61 0.000 1.000 0.159 0.000 18213.323 300.000 10.549 1 + 410000 11813.52 2007.410 721.051 2728.462 7.61 0.000 1.000 0.159 0.000 18212.264 300.000 10.549 1 + 420000 11813.52 2007.292 721.169 2728.462 7.61 0.000 1.000 0.159 0.000 18211.193 300.000 10.549 1 + 430000 11813.52 2007.173 721.289 2728.462 7.61 0.000 1.000 0.159 0.000 18210.108 300.000 10.549 1 + 440000 11813.52 2007.052 721.410 2728.462 7.61 0.000 1.000 0.159 0.000 18209.010 300.000 10.549 1 + 450000 11813.52 2006.929 721.532 2728.462 7.61 0.000 1.000 0.159 0.000 18207.899 300.000 10.549 1 + 460000 11813.52 2006.805 721.656 2728.462 7.61 0.000 1.000 0.159 0.000 18206.774 300.000 10.549 1 + 470000 11813.52 2006.680 721.782 2728.462 7.61 0.000 1.000 0.159 0.000 18205.635 300.000 10.549 1 + 480000 11813.52 2006.553 721.909 2728.462 7.61 0.000 1.000 0.159 0.000 18204.482 300.000 10.549 1 + 490000 11813.52 2006.428 722.034 2728.462 7.61 0.000 1.000 0.159 0.000 18203.348 300.000 10.549 1 + 500000 11813.52 2006.363 722.099 2728.462 7.61 0.000 1.000 0.159 0.000 18202.759 300.000 10.549 1 + 510000 11813.52 2006.297 722.164 2728.462 7.61 0.000 1.000 0.159 0.000 18202.166 300.000 10.549 1 + 520000 11813.52 2006.232 722.230 2728.462 7.61 0.000 1.000 0.159 0.000 18201.570 300.000 10.549 1 + 530000 11813.52 2006.165 722.296 2728.462 7.61 0.000 1.000 0.159 0.000 18200.970 300.000 10.549 1 + 540000 11813.53 2006.099 722.363 2728.462 7.61 0.000 1.000 0.159 0.000 18200.366 300.000 10.549 1 + 550000 11813.53 2006.032 722.430 2728.462 7.61 0.000 1.000 0.159 0.000 18199.758 300.000 10.549 1 + 560000 11813.53 2005.965 722.497 2728.462 7.61 0.000 1.000 0.159 0.000 18199.147 300.000 10.549 1 + 570000 11813.53 2005.897 722.565 2728.462 7.61 0.000 1.000 0.159 0.000 18198.532 300.000 10.549 1 + 580000 11813.53 2005.829 722.633 2728.462 7.61 0.000 1.000 0.159 0.000 18197.913 300.000 10.549 1 + 590000 11813.53 2005.760 722.702 2728.462 7.61 0.000 1.000 0.159 0.000 18197.290 300.000 10.549 1 + 600000 11813.53 2005.691 722.771 2728.462 7.61 0.000 1.000 0.159 0.000 18196.663 300.000 10.549 1 + 610000 11813.53 2005.621 722.840 2728.462 7.61 0.000 1.000 0.159 0.000 18196.032 300.000 10.549 1 + 620000 11813.53 2005.551 722.910 2728.462 7.61 0.000 1.000 0.159 0.000 18195.397 300.000 10.549 1 + 630000 11813.53 2005.481 722.981 2728.462 7.61 0.000 1.000 0.159 0.000 18194.758 300.000 10.549 1 + 640000 11813.53 2005.410 723.052 2728.462 7.61 0.000 1.000 0.159 0.000 18194.115 300.000 10.549 1 + 650000 11813.53 2005.339 723.123 2728.462 7.61 0.000 1.000 0.159 0.000 18193.468 300.000 10.549 1 + 660000 11813.53 2005.267 723.195 2728.462 7.61 0.000 1.000 0.159 0.000 18192.817 300.000 10.549 1 + 670000 11813.53 2005.195 723.267 2728.462 7.61 0.000 1.000 0.159 0.000 18192.162 300.000 10.549 1 + 680000 11813.53 2005.122 723.340 2728.462 7.61 0.000 1.000 0.159 0.000 18191.502 300.000 10.549 1 + 690000 11813.53 2005.049 723.413 2728.462 7.61 0.000 1.000 0.159 0.000 18190.839 300.000 10.549 1 + 700000 11813.53 2004.975 723.486 2728.462 7.61 0.000 1.000 0.159 0.000 18190.171 300.000 10.549 1 + 710000 11813.53 2004.901 723.560 2728.462 7.61 0.000 1.000 0.159 0.000 18189.499 300.000 10.549 1 + 720000 11813.53 2004.827 723.635 2728.462 7.61 0.000 1.000 0.159 0.000 18188.822 300.000 10.549 1 + 730000 11813.53 2004.752 723.710 2728.462 7.61 0.000 1.000 0.159 0.000 18188.142 300.000 10.549 1 + 740000 11813.53 2004.676 723.786 2728.462 7.61 0.000 1.000 0.159 0.000 18187.456 300.000 10.549 1 + 750000 11813.53 2004.600 723.862 2728.462 7.61 0.000 1.000 0.159 0.000 18186.767 300.000 10.549 1 + 760000 11813.53 2004.524 723.938 2728.462 7.61 0.000 1.000 0.159 0.000 18186.073 300.000 10.549 1 + 770000 11813.53 2004.447 724.015 2728.462 7.61 0.000 1.000 0.159 0.000 18185.374 300.000 10.549 1 + 780000 11813.53 2004.369 724.093 2728.462 7.61 0.000 1.000 0.159 0.000 18184.671 300.000 10.549 1 + 790000 11813.53 2004.291 724.171 2728.462 7.61 0.000 1.000 0.159 0.000 18183.964 300.000 10.549 1 + 800000 11813.53 2004.213 724.249 2728.462 7.61 0.000 1.000 0.159 0.000 18183.252 300.000 10.549 1 + 810000 11813.53 2004.134 724.328 2728.462 7.61 0.000 1.000 0.159 0.000 18182.535 300.000 10.549 1 + 820000 11813.53 2004.054 724.408 2728.462 7.61 0.000 1.000 0.159 0.000 18181.814 300.000 10.549 1 + 830000 11813.53 2003.974 724.488 2728.462 7.61 0.000 1.000 0.159 0.000 18181.088 300.000 10.549 1 + 840000 11813.53 2003.893 724.568 2728.462 7.61 0.000 1.000 0.159 0.000 18180.357 300.000 10.549 1 + 850000 11813.53 2003.812 724.649 2728.462 7.61 0.000 1.000 0.159 0.000 18179.621 300.000 10.549 1 + 860000 11813.53 2003.731 724.731 2728.462 7.61 0.000 1.000 0.159 0.000 18178.881 300.000 10.549 1 + 870000 11813.53 2003.649 724.813 2728.462 7.61 0.000 1.000 0.159 0.000 18178.136 300.000 10.549 1 + 880000 11813.53 2003.566 724.896 2728.462 7.61 0.000 1.000 0.159 0.000 18177.386 300.000 10.549 1 + 890000 11813.53 2003.483 724.979 2728.462 7.61 0.000 1.000 0.159 0.000 18176.631 300.000 10.549 1 + 900000 11813.53 2003.399 725.063 2728.462 7.61 0.000 1.000 0.159 0.000 18175.871 300.000 10.549 1 + 910000 11813.53 2003.315 725.147 2728.462 7.61 0.000 1.000 0.159 0.000 18175.106 300.000 10.549 1 + 920000 11813.53 2003.230 725.232 2728.462 7.61 0.000 1.000 0.159 0.000 18174.336 300.000 10.549 1 + 930000 11813.53 2003.144 725.317 2728.462 7.61 0.000 1.000 0.159 0.000 18173.561 300.000 10.549 1 + 940000 11813.53 2003.058 725.403 2728.462 7.61 0.000 1.000 0.159 0.000 18172.781 300.000 10.549 1 + 950000 11813.53 2002.972 725.490 2728.462 7.61 0.000 1.000 0.159 0.000 18171.995 300.000 10.549 1 + 960000 11813.53 2002.885 725.577 2728.462 7.61 0.000 1.000 0.159 0.000 18171.205 300.000 10.549 1 + 970000 11813.53 2002.797 725.665 2728.462 7.61 0.000 1.000 0.159 0.000 18170.409 300.000 10.549 1 + 980000 11813.53 2002.709 725.753 2728.462 7.61 0.000 1.000 0.159 0.000 18169.608 300.000 10.549 1 + 990000 11813.53 2002.620 725.842 2728.462 7.61 0.000 1.000 0.159 0.000 18168.802 300.000 10.549 1 + 1000000 11813.53 2002.530 725.931 2728.462 7.61 0.000 1.000 0.159 0.000 18167.990 300.000 10.549 1 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB002.stat b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB002.stat index 26db136..4088c6e 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB002.stat +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB002.stat @@ -1,101 +1,101 @@ 0 0.00 33.444 115.074 148.518 12.87 0.000 NaN NaN 4.850 303.422 300.000 15.552 2 - 10000 1000.00 33.395 -8.506 24.889 6.25 0.143 0.750 0.330 0.178 302.981 300.000 7.340 2 - 20000 2000.00 33.129 -29.422 3.707 6.21 0.000 1.000 0.350 0.120 300.560 300.000 6.549 2 - 30000 3000.00 34.213 -14.553 19.659 7.12 0.071 0.857 0.351 0.213 310.396 300.000 6.867 2 - 40000 4000.00 32.850 -16.491 16.359 5.90 0.071 0.857 0.286 0.366 298.030 300.000 7.328 2 - 50000 5000.00 33.227 -24.980 8.247 6.63 0.071 0.900 0.232 0.150 301.457 300.000 7.333 2 - 60000 6000.00 32.083 -22.676 9.408 5.37 0.143 0.833 0.235 0.139 291.075 300.000 7.249 2 - 70000 7000.00 33.078 -21.218 11.860 7.45 0.000 1.000 0.330 0.213 300.098 300.000 7.897 2 - 80000 8000.00 33.665 -16.895 16.769 7.15 0.071 0.857 0.240 0.251 305.423 300.000 9.256 2 - 90000 9000.00 33.249 -33.373 -0.124 4.57 0.286 0.667 0.227 0.165 301.655 300.000 6.611 2 - 100000 10000.00 33.652 -26.681 6.971 4.11 0.143 0.750 0.364 0.157 305.305 300.000 6.793 2 - 110000 11000.00 34.222 -23.310 10.913 3.42 0.214 0.750 0.314 0.376 310.484 300.000 6.614 2 - 120000 12000.00 32.979 -26.016 6.962 4.41 0.214 0.750 0.254 0.247 299.199 300.000 6.787 2 - 130000 13000.00 33.707 -17.493 16.214 4.11 0.214 0.667 0.237 0.099 305.806 300.000 7.071 2 - 140000 14000.00 34.365 -26.199 8.166 6.85 0.143 0.818 0.227 0.212 311.773 300.000 8.086 2 - 150000 15000.00 31.126 -20.705 10.422 6.23 0.000 1.000 0.253 0.706 282.393 300.000 7.826 2 - 160000 16000.00 32.827 -25.606 7.221 6.54 0.214 0.727 0.215 0.199 297.820 300.000 7.838 2 - 170000 17000.00 33.029 -25.093 7.935 4.91 0.143 0.714 0.240 0.115 299.653 300.000 7.550 2 - 180000 18000.00 33.847 -33.250 0.597 6.16 0.071 0.900 0.245 0.187 307.074 300.000 7.534 2 - 190000 19000.00 32.730 -16.337 16.393 6.22 0.143 0.778 0.227 0.208 296.942 300.000 7.946 2 - 200000 20000.00 33.111 -20.405 12.706 6.84 0.071 0.857 0.240 0.334 300.399 300.000 8.156 2 - 210000 21000.00 31.907 -27.291 4.617 5.98 0.000 1.000 0.246 0.340 289.479 300.000 7.876 2 - 220000 22000.00 32.305 -31.477 0.828 6.61 0.071 0.909 0.252 0.230 293.092 300.000 7.695 2 - 230000 23000.00 33.516 -31.792 1.724 6.72 0.071 0.923 0.269 0.386 304.073 300.000 7.881 2 - 240000 24000.00 33.711 -24.981 8.729 5.96 0.000 1.000 0.277 0.491 305.840 300.000 8.070 2 - 250000 25000.00 33.270 -18.234 15.036 4.03 0.071 0.909 0.211 0.185 301.841 300.000 7.428 2 - 260000 26000.00 34.670 -12.827 21.843 4.31 0.071 0.833 0.348 0.278 314.545 300.000 7.566 2 - 270000 27000.00 32.587 -13.118 19.469 4.14 0.000 1.000 0.295 0.328 295.645 300.000 7.197 2 - 280000 28000.00 33.038 -31.877 1.161 3.16 0.214 0.700 0.336 0.214 299.740 300.000 6.860 2 - 290000 29000.00 33.455 -29.117 4.337 3.47 0.286 0.765 0.353 0.188 303.520 300.000 6.514 2 - 300000 30000.00 32.455 -25.279 7.176 2.56 0.214 0.769 0.290 0.273 294.451 300.000 6.884 2 - 310000 31000.00 32.846 -25.869 6.978 3.01 0.286 0.556 0.237 0.335 297.999 300.000 7.344 2 - 320000 32000.00 34.110 -26.174 7.936 3.24 0.286 0.667 0.208 0.206 309.463 300.000 7.379 2 - 330000 33000.00 31.945 -22.724 9.221 3.66 0.286 0.714 0.425 0.183 289.817 300.000 6.553 2 - 340000 34000.00 33.396 -34.697 -1.301 3.84 0.214 0.812 0.355 0.244 302.982 300.000 6.482 2 - 350000 35000.00 33.895 -33.697 0.198 3.06 0.357 0.667 0.297 0.291 307.512 300.000 6.842 2 - 360000 36000.00 33.351 -28.708 4.643 4.68 0.357 0.545 0.182 0.272 302.577 300.000 7.353 2 - 370000 37000.00 31.957 -18.474 13.483 2.91 0.357 0.500 0.186 0.188 289.930 300.000 7.314 2 - 380000 38000.00 31.550 -27.974 3.576 2.54 0.143 0.800 0.314 0.299 286.238 300.000 7.000 2 - 390000 39000.00 31.623 -22.530 9.092 5.71 0.286 0.600 0.200 0.256 286.896 300.000 7.829 2 - 400000 40000.00 33.466 -13.679 19.786 6.44 0.214 0.571 0.156 0.339 303.617 300.000 8.697 2 - 410000 41000.00 33.662 -24.109 9.553 5.25 0.071 0.900 0.223 0.335 305.398 300.000 7.134 2 - 420000 42000.00 32.047 -14.262 17.785 7.00 0.071 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90000 9000.00 32.895 -24.363 8.532 5.00 0.143 0.800 0.300 0.241 298.438 300.000 6.817 4 - 100000 10000.00 33.262 -21.474 11.788 6.81 0.357 0.615 0.175 0.497 301.770 300.000 8.971 4 - 110000 11000.00 33.506 -24.071 9.435 4.40 0.286 0.600 0.173 0.236 303.988 300.000 8.196 4 - 120000 12000.00 33.259 -21.211 12.048 7.46 0.357 0.583 0.239 0.329 301.741 300.000 7.980 4 - 130000 13000.00 32.422 -18.571 13.851 4.24 0.286 0.692 0.329 0.262 294.147 300.000 7.539 4 - 140000 14000.00 32.084 -0.909 31.175 5.26 0.143 0.778 0.212 0.178 291.081 300.000 7.726 4 - 150000 15000.00 32.648 -26.338 6.310 4.78 0.143 0.750 0.278 0.422 296.198 300.000 7.415 4 - 160000 16000.00 32.312 -23.930 8.382 6.85 0.214 0.800 0.267 0.231 293.153 300.000 7.021 4 - 170000 17000.00 32.569 -12.485 20.084 3.94 0.071 0.900 0.405 0.192 295.484 300.000 7.459 4 - 180000 18000.00 32.371 -32.013 0.359 2.56 0.429 0.571 0.292 0.122 293.691 300.000 6.921 4 - 190000 19000.00 31.842 -19.524 12.318 2.85 0.286 0.667 0.265 0.211 288.889 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630000 62999.92 32.865 -26.681 6.184 3.33 0.286 0.692 0.276 0.395 298.167 300.000 7.215 4 - 640000 63999.92 32.820 -22.559 10.260 2.93 0.071 0.917 0.254 0.209 297.757 300.000 6.692 4 - 650000 64999.92 33.541 -30.953 2.588 2.90 0.429 0.400 0.236 0.121 304.303 300.000 7.377 4 - 660000 65999.92 32.674 -26.092 6.582 2.94 0.286 0.636 0.298 0.540 296.437 300.000 6.986 4 - 670000 66999.92 32.645 -25.309 7.336 3.25 0.286 0.636 0.273 0.118 296.173 300.000 6.757 4 - 680000 67999.92 33.132 -28.191 4.942 3.01 0.357 0.667 0.315 0.295 300.593 300.000 6.619 4 - 690000 68999.92 32.431 -26.499 5.933 3.73 0.286 0.667 0.265 0.275 294.234 300.000 6.625 4 - 700000 69999.92 32.243 -23.544 8.699 3.64 0.000 1.000 0.288 0.172 292.528 300.000 7.361 4 - 710000 70999.92 33.316 -25.048 8.268 2.86 0.214 0.769 0.325 0.105 302.257 300.000 6.862 4 - 720000 71999.92 32.459 -24.721 7.738 5.14 0.214 0.625 0.165 0.240 294.485 300.000 8.730 4 - 730000 72999.92 32.225 -29.048 3.176 2.79 0.286 0.692 0.259 0.322 292.358 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-20.560 13.796 5.20 0.214 0.727 0.194 0.122 311.700 300.000 7.991 6 - 290000 29000.00 31.788 -18.673 13.115 2.51 0.357 0.667 0.236 0.397 288.394 300.000 6.944 6 - 300000 30000.00 32.492 -27.987 4.505 3.21 0.500 0.462 0.210 0.284 294.787 300.000 7.451 6 - 310000 31000.00 32.833 -32.253 0.580 2.93 0.214 0.727 0.314 0.458 297.881 300.000 6.754 6 - 320000 32000.00 31.386 -21.867 9.519 3.27 0.357 0.545 0.269 0.494 284.752 300.000 6.530 6 - 330000 33000.00 32.428 -23.105 9.323 3.63 0.214 0.625 0.205 0.354 294.208 300.000 7.833 6 - 340000 34000.00 34.963 -20.581 14.382 6.18 0.071 0.857 0.201 0.260 317.202 300.000 8.396 6 - 350000 35000.00 33.663 -20.744 12.920 2.94 0.357 0.545 0.194 0.363 305.412 300.000 7.136 6 - 360000 36000.00 32.797 -29.411 3.387 3.07 0.214 0.400 0.155 0.218 297.555 300.000 7.477 6 - 370000 37000.00 32.085 -32.978 -0.894 2.68 0.357 0.545 0.264 0.124 291.091 300.000 7.158 6 - 380000 38000.00 33.153 -19.271 13.881 4.41 0.357 0.545 0.372 0.163 300.777 300.000 6.999 6 - 390000 39000.00 32.113 -21.668 10.445 4.53 0.214 0.750 0.318 0.340 291.344 300.000 6.958 6 - 400000 40000.00 34.298 -29.734 4.564 7.87 0.214 0.700 0.168 0.396 311.167 300.000 8.789 6 - 410000 41000.00 33.899 -11.374 22.524 4.05 0.357 0.500 0.173 0.165 307.545 300.000 7.878 6 - 420000 42000.00 32.946 -24.941 8.005 4.50 0.357 0.688 0.224 0.366 298.907 300.000 7.507 6 - 430000 43000.00 33.030 -20.845 12.185 4.39 0.214 0.667 0.232 0.359 299.662 300.000 7.534 6 - 440000 44000.00 33.650 -22.679 10.972 5.44 0.286 0.667 0.269 0.236 305.292 300.000 7.463 6 - 450000 45000.00 33.885 -11.050 22.835 5.12 0.286 0.429 0.162 0.300 307.422 300.000 8.235 6 - 460000 46000.00 32.815 1.893 34.708 4.50 0.286 0.556 0.253 0.339 297.714 300.000 8.167 6 - 470000 47000.00 32.761 -18.078 14.683 5.82 0.357 0.583 0.223 0.143 297.222 300.000 7.590 6 - 480000 48000.00 33.291 -15.275 18.015 6.95 0.214 0.500 0.159 0.317 302.031 300.000 9.080 6 - 490000 49000.00 31.974 -15.091 16.883 6.92 0.214 0.500 0.159 0.279 290.087 300.000 9.524 6 - 500000 50000.00 32.563 -20.513 12.050 4.55 0.214 0.700 0.295 0.116 295.432 300.000 7.178 6 - 510000 51000.00 32.955 -31.655 1.300 3.98 0.357 0.688 0.310 0.216 298.987 300.000 6.722 6 - 520000 52000.00 33.314 -33.990 -0.676 3.46 0.500 0.500 0.192 0.434 302.241 300.000 7.286 6 - 530000 53000.00 32.033 -19.189 12.844 4.14 0.214 0.625 0.182 0.204 290.616 300.000 7.725 6 - 540000 54000.00 31.512 -6.601 24.910 7.06 0.000 1.000 0.197 0.273 285.892 300.000 9.562 6 - 550000 55000.00 32.734 -16.387 16.347 5.47 0.286 0.692 0.259 0.178 296.983 300.000 6.374 6 - 560000 56000.00 33.241 -19.967 13.274 4.16 0.143 0.778 0.278 0.146 301.577 300.000 7.144 6 - 570000 57000.00 33.622 -17.890 15.732 5.02 0.214 0.667 0.268 0.211 305.032 300.000 7.077 6 - 580000 58000.00 32.273 -25.902 6.371 5.06 0.214 0.727 0.285 0.458 292.796 300.000 6.463 6 - 590000 59000.00 33.619 -17.532 16.086 4.17 0.214 0.769 0.241 0.274 305.005 300.000 6.690 6 - 600000 60000.00 33.206 -25.372 7.834 4.04 0.286 0.600 0.191 0.148 301.263 300.000 7.700 6 - 610000 61000.00 32.413 -17.564 14.850 4.03 0.071 0.909 0.264 0.219 294.069 300.000 7.018 6 - 620000 62000.00 33.728 -28.028 5.700 4.73 0.286 0.750 0.401 0.417 305.994 300.000 6.493 6 - 630000 63000.00 32.847 -23.135 9.712 5.97 0.143 0.846 0.248 0.288 298.001 300.000 7.083 6 - 640000 64000.00 31.999 -26.745 5.254 4.91 0.286 0.714 0.390 0.425 290.309 300.000 6.687 6 - 650000 65000.00 32.630 -24.135 8.495 6.01 0.143 0.818 0.310 0.332 296.034 300.000 7.364 6 - 660000 66000.00 33.308 -21.074 12.234 4.44 0.214 0.700 0.236 0.270 302.189 300.000 7.333 6 - 670000 67000.00 32.292 -16.216 16.076 4.27 0.143 0.778 0.237 0.131 292.968 300.000 7.000 6 - 680000 68000.00 33.139 -21.757 11.382 4.89 0.214 0.667 0.162 0.340 300.652 300.000 8.075 6 - 690000 69000.00 33.478 -24.617 8.862 3.52 0.214 0.750 0.250 0.114 303.734 300.000 7.285 6 - 700000 70000.00 33.981 -20.119 13.862 5.68 0.214 0.700 0.155 0.492 308.292 300.000 8.688 6 - 710000 71000.00 33.601 -19.493 14.107 6.39 0.214 0.625 0.165 0.178 304.842 300.000 9.600 6 - 720000 72000.00 33.467 -22.321 11.146 5.19 0.214 0.667 0.177 0.212 303.629 300.000 8.947 6 - 730000 73000.00 33.418 -11.515 21.903 7.41 0.214 0.500 0.144 0.196 303.182 300.000 10.046 6 - 740000 74000.00 32.390 -23.829 8.561 6.26 0.429 0.400 0.168 0.257 293.858 300.000 9.453 6 - 750000 75000.00 34.543 -14.078 20.465 5.21 0.286 0.600 0.191 0.253 313.394 300.000 8.557 6 - 760000 76000.00 31.487 -14.372 17.115 4.23 0.214 0.571 0.195 0.383 285.669 300.000 7.660 6 - 770000 77000.00 33.527 -15.734 17.793 6.68 0.143 0.667 0.197 0.096 304.174 300.000 9.505 6 - 780000 78000.00 33.159 -29.439 3.720 6.22 0.214 0.571 0.175 0.134 300.835 300.000 9.328 6 - 790000 79000.00 32.593 -21.005 11.588 3.46 0.286 0.636 0.285 0.390 295.703 300.000 6.679 6 - 800000 80000.00 32.475 -30.464 2.011 2.12 0.357 0.667 0.303 0.371 294.627 300.000 6.914 6 - 810000 81000.00 33.275 -29.779 3.496 3.68 0.214 0.769 0.343 0.254 301.886 300.000 6.297 6 - 820000 82000.00 32.590 -25.195 7.394 3.15 0.143 0.750 0.278 0.429 295.670 300.000 7.311 6 - 830000 83000.00 34.069 -27.099 6.970 2.85 0.357 0.583 0.277 0.324 309.092 300.000 7.414 6 - 840000 84000.00 33.197 -39.880 -6.683 2.76 0.429 0.571 0.266 0.366 301.180 300.000 6.969 6 - 850000 85000.00 33.612 -23.248 10.364 2.58 0.286 0.733 0.315 0.119 304.946 300.000 6.968 6 - 860000 86000.00 32.890 -27.330 5.560 3.84 0.214 0.700 0.245 0.172 298.392 300.000 7.315 6 - 870000 87000.00 32.861 -29.065 3.795 2.86 0.286 0.714 0.224 0.230 298.128 300.000 7.316 6 - 880000 88000.00 33.562 -33.129 0.434 2.90 0.286 0.750 0.295 0.169 304.496 300.000 6.720 6 - 890000 89000.00 33.542 -23.329 10.212 2.55 0.429 0.500 0.212 0.164 304.306 300.000 6.787 6 - 900000 90000.00 33.151 -24.762 8.389 3.54 0.357 0.500 0.191 0.310 300.764 300.000 7.697 6 - 910000 91000.00 34.046 -11.411 22.635 5.78 0.214 0.625 0.182 0.232 308.880 300.000 8.647 6 - 920000 91999.91 32.811 -32.220 0.591 5.88 0.214 0.769 0.241 0.206 297.682 300.000 6.901 6 - 930000 92999.91 33.332 -28.976 4.356 3.52 0.500 0.588 0.291 0.290 302.406 300.000 6.056 6 - 940000 93999.91 34.092 -27.432 6.661 4.19 0.357 0.545 0.178 0.160 309.305 300.000 7.409 6 - 950000 94999.91 32.767 -20.126 12.642 3.34 0.071 0.875 0.341 0.311 297.283 300.000 6.795 6 - 960000 95999.91 32.893 -22.698 10.196 6.51 0.286 0.636 0.186 0.347 298.424 300.000 8.842 6 - 970000 96999.91 34.145 -33.802 0.343 2.88 0.357 0.545 0.318 0.222 309.783 300.000 7.107 6 - 980000 97999.91 32.572 -17.800 14.773 4.48 0.071 0.917 0.261 0.197 295.514 300.000 7.752 6 - 990000 98999.91 32.909 -21.798 11.111 3.91 0.286 0.636 0.194 0.290 298.567 300.000 7.542 6 - 1000000 99999.91 33.773 -28.983 4.790 2.70 0.286 0.667 0.265 0.256 306.408 300.000 6.739 6 + 10000 1000.00 91.203 61.810 153.012 6.73 0.000 NaN NaN 0.505 827.439 300.000 8.903 6 + 20000 1996.23 167.045 84.803 251.848 9.30 0.000 1.000 0.136 0.853 1515.516 300.000 12.564 6 + 30000 2995.63 148.735 135.678 284.413 4.99 0.071 0.667 0.152 0.244 1349.396 300.000 9.332 6 + 40000 3994.94 202.778 152.555 355.333 6.34 0.000 1.000 0.455 0.427 1839.711 300.000 8.776 6 + 50000 4994.62 226.954 123.802 350.757 9.19 0.071 0.500 0.136 0.541 2059.048 300.000 12.559 6 + 60000 5993.42 285.742 116.875 402.618 10.07 0.071 0.000 0.136 1.420 2592.403 300.000 12.356 6 + 70000 6993.37 289.923 155.093 445.016 9.44 0.071 0.750 0.148 0.970 2630.327 300.000 11.825 6 + 80000 7992.91 342.307 202.390 544.697 8.32 0.000 1.000 0.159 0.927 3105.587 300.000 11.363 6 + 90000 8989.47 365.286 279.424 644.711 5.87 0.000 1.000 0.205 0.823 3314.068 300.000 10.632 6 + 100000 9982.97 788.300 431.229 1219.529 9.31 0.071 0.667 0.182 0.524 7151.869 300.000 11.949 6 + 110000 10975.33 763.367 681.293 1444.660 6.51 0.000 1.000 0.258 1.088 6925.660 300.000 11.124 6 + 120000 11895.54 1433.172 770.538 2203.710 9.90 0.071 0.667 0.182 1.620 13002.477 300.000 13.094 6 + 130000 12138.14 1713.701 952.100 2665.801 7.63 0.071 0.500 0.136 0.000 15547.585 300.000 11.783 6 + 140000 12138.15 1703.030 962.771 2665.801 7.63 0.071 0.500 0.136 0.000 15450.766 300.000 11.785 6 + 150000 12138.16 1686.046 979.755 2665.801 7.63 0.071 0.500 0.136 0.000 15296.681 300.000 11.787 6 + 160000 12359.21 2041.143 1034.616 3075.760 6.81 0.071 0.750 0.227 0.000 18518.308 300.000 9.436 6 + 170000 12379.70 1994.329 1210.232 3204.561 7.20 0.000 1.000 0.159 0.000 18093.584 300.000 10.937 6 + 180000 12379.71 1994.785 1209.775 3204.561 7.20 0.000 1.000 0.159 0.000 18097.723 300.000 10.937 6 + 190000 12379.71 1994.914 1209.647 3204.561 7.20 0.000 1.000 0.159 0.000 18098.888 300.000 10.937 6 + 200000 12379.71 1994.988 1209.573 3204.561 7.20 0.000 1.000 0.159 0.000 18099.563 300.000 10.938 6 + 210000 12379.71 1995.035 1209.525 3204.561 7.20 0.000 1.000 0.159 0.000 18099.992 300.000 10.938 6 + 220000 12379.71 1995.079 1209.482 3204.561 7.20 0.000 1.000 0.159 0.000 18100.387 300.000 10.938 6 + 230000 12379.71 1995.100 1209.460 3204.561 7.20 0.000 1.000 0.159 0.000 18100.581 300.000 10.938 6 + 240000 12379.71 1995.119 1209.441 3204.561 7.20 0.000 1.000 0.159 0.000 18100.754 300.000 10.938 6 + 250000 12379.71 1995.137 1209.423 3204.561 7.20 0.000 1.000 0.159 0.000 18100.918 300.000 10.938 6 + 260000 12379.71 1995.154 1209.406 3204.561 7.20 0.000 1.000 0.159 0.000 18101.072 300.000 10.938 6 + 270000 12379.71 1995.170 1209.391 3204.561 7.20 0.000 1.000 0.159 0.000 18101.215 300.000 10.938 6 + 280000 12379.71 1995.179 1209.381 3204.561 7.20 0.000 1.000 0.159 0.000 18101.298 300.000 10.938 6 + 290000 12379.71 1995.186 1209.374 3204.561 7.20 0.000 1.000 0.159 0.000 18101.362 300.000 10.938 6 + 300000 12379.71 1995.193 1209.367 3204.561 7.20 0.000 1.000 0.159 0.000 18101.423 300.000 10.938 6 + 310000 12379.71 1995.200 1209.361 3204.561 7.20 0.000 1.000 0.159 0.000 18101.482 300.000 10.938 6 + 320000 12379.71 1995.206 1209.355 3204.561 7.20 0.000 1.000 0.159 0.000 18101.537 300.000 10.938 6 + 330000 12379.71 1995.212 1209.349 3204.561 7.20 0.000 1.000 0.159 0.000 18101.590 300.000 10.938 6 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10.938 6 + 440000 12379.72 1995.245 1209.316 3204.561 7.20 0.000 1.000 0.159 0.000 18101.891 300.000 10.938 6 + 450000 12379.72 1995.246 1209.315 3204.561 7.20 0.000 1.000 0.159 0.000 18101.903 300.000 10.938 6 + 460000 12379.72 1995.247 1209.313 3204.561 7.20 0.000 1.000 0.159 0.000 18101.915 300.000 10.938 6 + 470000 12379.72 1995.249 1209.312 3204.561 7.20 0.000 1.000 0.159 0.000 18101.926 300.000 10.938 6 + 480000 12379.72 1995.250 1209.311 3204.561 7.20 0.000 1.000 0.159 0.000 18101.936 300.000 10.938 6 + 490000 12379.72 1995.251 1209.310 3204.561 7.20 0.000 1.000 0.159 0.000 18101.945 300.000 10.938 6 + 500000 12379.72 1995.252 1209.309 3204.561 7.20 0.000 1.000 0.159 0.000 18101.953 300.000 10.938 6 + 510000 12379.72 1995.252 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.960 300.000 10.938 6 + 520000 12379.72 1995.253 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.966 300.000 10.938 6 + 530000 12379.72 1995.254 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.972 300.000 10.938 6 + 540000 12379.72 1995.254 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.976 300.000 10.938 6 + 550000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.980 300.000 10.938 6 + 560000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.982 300.000 10.938 6 + 570000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.984 300.000 10.938 6 + 580000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.985 300.000 10.938 6 + 590000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.985 300.000 10.938 6 + 600000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.984 300.000 10.938 6 + 610000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.984 300.000 10.938 6 + 620000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.983 300.000 10.938 6 + 630000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.982 300.000 10.938 6 + 640000 12379.72 1995.255 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.981 300.000 10.938 6 + 650000 12379.72 1995.254 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.979 300.000 10.938 6 + 660000 12379.72 1995.254 1209.306 3204.561 7.20 0.000 1.000 0.159 0.000 18101.977 300.000 10.938 6 + 670000 12379.72 1995.254 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.975 300.000 10.938 6 + 680000 12379.72 1995.254 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.973 300.000 10.938 6 + 690000 12379.72 1995.253 1209.307 3204.561 7.20 0.000 1.000 0.159 0.000 18101.970 300.000 10.938 6 + 700000 12379.72 1995.253 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.968 300.000 10.938 6 + 710000 12379.72 1995.253 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.965 300.000 10.938 6 + 720000 12379.72 1995.252 1209.308 3204.561 7.20 0.000 1.000 0.159 0.000 18101.961 300.000 10.938 6 + 730000 12379.72 1995.252 1209.309 3204.561 7.20 0.000 1.000 0.159 0.000 18101.958 300.000 10.938 6 + 740000 12379.72 1995.252 1209.309 3204.561 7.20 0.000 1.000 0.159 0.000 18101.954 300.000 10.938 6 + 750000 12379.72 1995.251 1209.309 3204.561 7.20 0.000 1.000 0.159 0.000 18101.950 300.000 10.938 6 + 760000 12379.72 1995.251 1209.310 3204.561 7.20 0.000 1.000 0.159 0.000 18101.946 300.000 10.938 6 + 770000 12379.72 1995.250 1209.310 3204.561 7.20 0.000 1.000 0.159 0.000 18101.941 300.000 10.938 6 + 780000 12379.72 1995.250 1209.311 3204.561 7.20 0.000 1.000 0.159 0.000 18101.936 300.000 10.938 6 + 790000 12379.72 1995.249 1209.312 3204.561 7.20 0.000 1.000 0.159 0.000 18101.931 300.000 10.938 6 + 800000 12379.72 1995.249 1209.312 3204.561 7.20 0.000 1.000 0.159 0.000 18101.926 300.000 10.938 6 + 810000 12379.72 1995.248 1209.313 3204.561 7.20 0.000 1.000 0.159 0.000 18101.920 300.000 10.938 6 + 820000 12379.72 1995.247 1209.313 3204.561 7.20 0.000 1.000 0.159 0.000 18101.914 300.000 10.938 6 + 830000 12379.72 1995.247 1209.314 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1209.323 3204.561 7.20 0.000 1.000 0.159 0.000 18101.831 300.000 10.938 6 + 940000 12379.72 1995.237 1209.324 3204.561 7.20 0.000 1.000 0.159 0.000 18101.822 300.000 10.938 6 + 950000 12379.72 1995.236 1209.325 3204.561 7.20 0.000 1.000 0.159 0.000 18101.813 300.000 10.938 6 + 960000 12379.72 1995.235 1209.326 3204.561 7.20 0.000 1.000 0.159 0.000 18101.803 300.000 10.938 6 + 970000 12379.72 1995.234 1209.327 3204.561 7.20 0.000 1.000 0.159 0.000 18101.793 300.000 10.938 6 + 980000 12379.72 1995.233 1209.328 3204.561 7.20 0.000 1.000 0.159 0.000 18101.782 300.000 10.938 6 + 990000 12379.72 1995.232 1209.329 3204.561 7.20 0.000 1.000 0.159 0.000 18101.772 300.000 10.938 6 + 1000000 12379.72 1995.230 1209.330 3204.561 7.20 0.000 1.000 0.159 0.000 18101.762 300.000 10.938 6 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB007.stat b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB007.stat index 944762d..9b7b977 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB007.stat +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_GB007.stat @@ -1,101 +1,101 @@ 0 0.00 37.313 115.074 152.387 12.87 0.000 NaN NaN 4.850 338.523 300.000 15.552 7 - 10000 1000.00 32.494 -24.400 8.094 5.47 0.071 0.875 0.193 0.160 294.803 300.000 8.692 7 - 20000 2000.00 32.331 -24.591 7.741 4.21 0.286 0.600 0.405 0.426 293.328 300.000 6.741 7 - 30000 3000.00 33.395 -17.208 16.187 4.33 0.000 1.000 0.330 0.283 302.974 300.000 7.395 7 - 40000 4000.00 32.166 -17.629 14.537 5.63 0.357 0.583 0.223 0.126 291.823 300.000 6.786 7 - 50000 5000.00 33.220 -16.384 16.836 4.74 0.286 0.500 0.233 0.231 301.386 300.000 7.358 7 - 60000 6000.00 32.974 -27.421 5.553 3.86 0.214 0.700 0.423 0.194 299.155 300.000 6.744 7 - 70000 7000.00 31.355 -19.984 11.371 5.75 0.286 0.600 0.159 0.210 284.472 300.000 8.893 7 - 80000 8000.00 32.930 -21.588 11.342 3.99 0.357 0.583 0.193 0.351 298.759 300.000 7.988 7 - 90000 9000.00 33.258 -25.865 7.393 4.48 0.357 0.615 0.234 0.245 301.730 300.000 7.544 7 - 100000 10000.00 33.440 -17.720 15.720 5.98 0.214 0.500 0.189 0.215 303.383 300.000 8.812 7 - 110000 11000.00 32.839 -27.425 5.414 4.71 0.214 0.750 0.280 0.091 297.935 300.000 6.848 7 - 120000 12000.00 33.004 -26.513 6.491 4.55 0.286 0.750 0.233 0.473 299.428 300.000 6.728 7 - 130000 13000.00 33.736 -23.335 10.401 4.13 0.143 0.750 0.159 0.151 306.067 300.000 8.249 7 - 140000 14000.00 33.151 -25.902 7.249 3.62 0.214 0.700 0.223 0.472 300.765 300.000 7.631 7 - 150000 15000.00 33.340 -26.352 6.987 3.91 0.357 0.643 0.286 0.130 302.476 300.000 7.150 7 - 160000 16000.00 33.178 -19.106 14.072 3.99 0.286 0.600 0.223 0.267 301.004 300.000 6.903 7 - 170000 17000.00 32.894 -22.414 10.480 4.28 0.214 0.667 0.237 0.221 298.430 300.000 7.486 7 - 180000 18000.00 32.673 -15.952 16.721 5.02 0.143 0.846 0.360 0.277 296.427 300.000 6.388 7 - 190000 19000.00 32.925 -22.999 9.926 6.65 0.143 0.833 0.167 0.175 298.716 300.000 8.481 7 - 200000 20000.00 33.910 -22.863 11.047 4.22 0.286 0.600 0.168 0.313 307.654 300.000 7.406 7 - 210000 21000.00 30.316 -23.399 6.917 5.48 0.214 0.800 0.303 0.294 275.046 300.000 6.607 7 - 220000 22000.00 32.842 -30.356 2.487 4.71 0.357 0.688 0.261 0.399 297.963 300.000 6.671 7 - 230000 23000.00 31.617 -23.606 8.011 4.16 0.143 0.750 0.199 0.138 286.845 300.000 7.600 7 - 240000 24000.00 32.793 -19.431 13.362 4.29 0.143 0.800 0.314 0.151 297.515 300.000 7.376 7 - 250000 25000.00 32.738 -30.974 1.765 4.07 0.357 0.688 0.341 0.193 297.019 300.000 6.921 7 - 260000 26000.00 34.187 -24.379 9.808 4.38 0.143 0.833 0.208 0.064 310.164 300.000 7.599 7 - 270000 27000.00 32.357 -27.023 5.335 4.41 0.286 0.500 0.148 0.336 293.563 300.000 8.157 7 - 280000 28000.00 31.560 -16.199 15.361 4.83 0.214 0.750 0.246 0.196 286.327 300.000 7.658 7 - 290000 29000.00 32.608 -13.259 19.349 5.83 0.214 0.667 0.162 0.590 295.833 300.000 9.087 7 - 300000 30000.00 31.890 -22.403 9.487 4.46 0.286 0.500 0.182 0.477 289.323 300.000 7.068 7 - 310000 31000.00 32.799 -24.319 8.480 5.47 0.214 0.625 0.278 0.226 297.568 300.000 7.318 7 - 320000 32000.00 33.108 -23.813 9.295 4.96 0.214 0.800 0.255 0.159 300.373 300.000 7.148 7 - 330000 33000.00 34.518 -24.841 9.677 4.20 0.286 0.636 0.264 0.206 313.167 300.000 7.549 7 - 340000 34000.00 33.277 -20.487 12.790 7.22 0.357 0.444 0.162 0.241 301.902 300.000 9.564 7 - 350000 35000.00 33.822 -19.736 14.087 6.00 0.214 0.571 0.182 0.219 306.853 300.000 8.519 7 - 360000 36000.00 33.214 -19.709 13.504 5.10 0.286 0.556 0.162 0.133 301.332 300.000 7.715 7 - 370000 37000.00 32.678 -15.687 16.990 5.25 0.143 0.778 0.177 0.599 296.471 300.000 8.657 7 - 380000 38000.00 33.173 -14.089 19.084 5.91 0.214 0.750 0.269 0.388 300.960 300.000 6.791 7 - 390000 39000.00 32.672 -23.841 8.831 4.97 0.286 0.667 0.330 0.156 296.418 300.000 7.561 7 - 400000 40000.00 33.854 -21.204 12.649 4.42 0.071 0.917 0.348 0.293 307.137 300.000 7.089 7 - 410000 41000.00 32.789 -21.849 10.940 5.39 0.214 0.727 0.302 0.272 297.482 300.000 6.966 7 - 420000 42000.00 33.502 -20.635 12.867 4.99 0.143 0.750 0.205 0.228 303.950 300.000 7.963 7 - 430000 43000.00 32.540 -22.792 9.748 4.95 0.214 0.750 0.492 0.628 295.223 300.000 7.272 7 - 440000 44000.00 33.296 -26.345 6.950 6.17 0.214 0.750 0.205 0.323 302.075 300.000 7.633 7 - 450000 45000.00 32.461 -16.202 16.259 7.54 0.143 0.800 0.218 0.153 294.500 300.000 8.601 7 - 460000 46000.00 33.156 -20.378 12.777 4.93 0.143 0.750 0.278 0.238 300.805 300.000 7.311 7 - 470000 47000.00 32.797 -25.481 7.316 6.96 0.214 0.500 0.159 0.261 297.548 300.000 9.384 7 - 480000 48000.00 31.925 -11.539 20.386 5.81 0.143 0.800 0.177 0.211 289.638 300.000 8.570 7 - 490000 48992.32 33.028 -15.364 17.664 5.08 0.214 0.571 0.175 0.195 299.647 300.000 8.612 7 - 500000 49992.32 33.286 -21.352 11.934 5.87 0.143 0.867 0.442 0.441 301.990 300.000 6.315 7 - 510000 50992.32 33.583 -23.723 9.861 4.86 0.143 0.714 0.208 0.098 304.685 300.000 7.620 7 - 520000 51992.32 32.984 -13.958 19.026 4.90 0.214 0.571 0.169 0.357 299.244 300.000 9.081 7 - 530000 52992.32 32.482 -11.050 21.432 4.93 0.286 0.429 0.175 0.253 294.695 300.000 8.513 7 - 540000 53992.32 33.218 -27.575 5.644 4.62 0.286 0.500 0.222 0.191 301.375 300.000 7.566 7 - 550000 54992.32 33.853 -20.715 13.138 4.85 0.286 0.692 0.364 0.532 307.136 300.000 7.152 7 - 560000 55992.32 32.275 -19.805 12.469 3.28 0.071 0.857 0.182 0.347 292.813 300.000 7.569 7 - 570000 56992.32 32.240 -16.253 15.987 4.30 0.214 0.667 0.227 0.178 292.495 300.000 7.493 7 - 580000 57992.32 32.469 -28.994 3.475 4.08 0.214 0.727 0.322 0.228 294.574 300.000 7.008 7 - 590000 58992.32 32.916 -22.386 10.530 5.29 0.357 0.583 0.208 0.227 298.631 300.000 7.574 7 - 600000 59992.32 33.583 -23.408 10.175 3.98 0.214 0.700 0.327 0.274 304.686 300.000 7.023 7 - 610000 60992.32 33.451 -17.407 16.043 5.68 0.286 0.600 0.209 0.080 303.481 300.000 8.264 7 - 620000 61992.32 34.279 -21.041 13.238 3.78 0.214 0.667 0.399 0.332 310.997 300.000 6.798 7 - 630000 62992.32 33.206 -25.514 7.692 5.37 0.214 0.769 0.290 0.350 301.258 300.000 7.241 7 - 640000 63992.32 33.163 -18.502 14.661 6.68 0.143 0.846 0.325 0.313 300.874 300.000 6.845 7 - 650000 64992.32 33.877 -17.276 16.601 7.01 0.071 0.900 0.405 0.436 307.349 300.000 6.776 7 - 660000 65992.32 32.377 -13.776 18.601 4.07 0.429 0.500 0.208 0.198 293.744 300.000 7.945 7 - 670000 66992.32 31.932 -27.857 4.075 4.83 0.357 0.444 0.162 0.144 289.705 300.000 8.507 7 - 680000 67992.32 33.221 -15.343 17.878 4.09 0.071 0.833 0.212 0.312 301.397 300.000 7.742 7 - 690000 68992.32 32.948 -15.352 17.596 4.63 0.214 0.667 0.182 0.198 298.923 300.000 8.240 7 - 700000 69992.32 32.525 -20.873 11.652 5.75 0.214 0.727 0.198 0.552 295.084 300.000 7.402 7 - 710000 70992.32 32.969 -24.437 8.532 6.35 0.214 0.700 0.159 0.277 299.110 300.000 9.599 7 - 720000 71992.32 33.002 -24.514 8.488 4.22 0.214 0.750 0.239 0.206 299.412 300.000 7.494 7 - 730000 72992.32 33.822 -12.895 20.927 5.33 0.286 0.636 0.264 0.447 306.848 300.000 7.127 7 - 740000 73992.32 32.923 -29.497 3.427 3.89 0.286 0.750 0.321 0.280 298.698 300.000 6.654 7 - 750000 74992.32 32.204 -22.914 9.290 4.22 0.286 0.556 0.414 0.181 292.176 300.000 6.872 7 - 760000 75992.32 33.997 -19.205 14.792 3.81 0.286 0.556 0.273 0.262 308.438 300.000 7.082 7 - 770000 76992.32 31.961 -21.187 10.774 5.54 0.214 0.727 0.202 0.215 289.966 300.000 8.197 7 - 780000 77992.32 33.438 -9.611 23.827 6.57 0.143 0.750 0.193 0.347 303.370 300.000 8.906 7 - 790000 78992.32 31.646 -10.613 21.033 7.01 0.071 0.875 0.170 0.175 287.112 300.000 8.852 7 - 800000 79992.32 32.979 -30.051 2.928 4.08 0.286 0.750 0.295 0.220 299.205 300.000 6.499 7 - 810000 80992.32 33.213 -19.589 13.624 5.39 0.143 0.833 0.231 0.187 301.328 300.000 7.897 7 - 820000 81992.32 31.631 -8.046 23.584 5.76 0.071 0.833 0.189 0.284 286.968 300.000 8.924 7 - 830000 82992.32 33.711 -16.583 17.128 4.65 0.214 0.700 0.359 0.134 305.845 300.000 7.379 7 - 840000 83992.32 33.286 -25.080 8.206 4.60 0.286 0.500 0.227 0.159 301.984 300.000 7.188 7 - 850000 84992.32 33.523 -29.085 4.438 3.64 0.214 0.800 0.291 0.131 304.134 300.000 7.092 7 - 860000 85992.32 33.046 -22.340 10.706 4.74 0.214 0.750 0.314 0.393 299.814 300.000 7.049 7 - 870000 86992.32 31.716 -14.436 17.279 4.97 0.286 0.692 0.182 0.308 287.742 300.000 7.518 7 - 880000 87992.32 31.884 -15.654 16.230 4.03 0.143 0.800 0.186 0.274 289.272 300.000 7.980 7 - 890000 88992.32 32.600 -21.374 11.226 5.77 0.143 0.833 0.235 0.249 295.767 300.000 7.394 7 - 900000 89992.32 33.511 -19.584 13.927 6.38 0.214 0.500 0.136 0.209 304.029 300.000 8.946 7 - 910000 90992.32 33.510 -26.771 6.739 4.62 0.286 0.667 0.341 0.205 304.024 300.000 6.841 7 - 920000 91992.32 33.259 -32.505 0.754 5.87 0.286 0.636 0.174 0.202 301.744 300.000 8.162 7 - 930000 92992.32 32.559 -14.245 18.314 4.15 0.429 0.455 0.256 0.233 295.393 300.000 7.034 7 - 940000 93992.32 34.366 -24.271 10.095 4.19 0.286 0.636 0.269 0.352 311.783 300.000 7.019 7 - 950000 94992.32 33.516 -13.686 19.830 4.89 0.286 0.692 0.220 0.514 304.072 300.000 7.730 7 - 960000 95992.32 33.720 -25.344 8.376 4.08 0.143 0.833 0.277 0.394 305.922 300.000 6.730 7 - 970000 96992.32 32.865 -21.778 11.087 4.45 0.214 0.727 0.306 0.189 298.170 300.000 6.757 7 - 980000 97992.32 32.676 -36.009 -3.333 4.25 0.429 0.667 0.232 0.183 296.453 300.000 6.950 7 - 990000 98992.32 32.348 -22.666 9.682 4.30 0.357 0.706 0.337 0.146 293.473 300.000 6.792 7 - 1000000 99992.32 33.114 -18.459 14.654 5.76 0.214 0.750 0.239 0.186 300.424 300.000 7.410 7 + 10000 1000.00 101.829 52.182 154.012 7.20 0.143 0.714 0.227 0.289 923.848 300.000 9.196 7 + 20000 1999.95 114.724 62.851 177.575 4.67 0.071 0.500 0.227 0.539 1040.838 300.000 8.711 7 + 30000 2999.95 118.547 71.357 189.904 9.31 0.000 NaN NaN 0.313 1075.521 300.000 13.118 7 + 40000 3999.95 133.459 68.839 202.298 6.76 0.000 1.000 0.288 0.748 1210.809 300.000 8.992 7 + 50000 4999.55 138.938 85.947 224.885 7.84 0.000 1.000 0.136 0.783 1260.516 300.000 10.082 7 + 60000 5999.55 144.799 93.584 238.383 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3739.630 9.01 0.071 0.750 0.216 0.000 20392.547 300.000 11.439 7 + 670000 17794.04 2247.701 1491.929 3739.630 9.01 0.071 0.750 0.216 0.000 20392.306 300.000 11.439 7 + 680000 17794.04 2247.674 1491.956 3739.630 9.01 0.071 0.750 0.216 0.000 20392.056 300.000 11.439 7 + 690000 17794.04 2247.645 1491.985 3739.630 9.01 0.071 0.750 0.216 0.000 20391.798 300.000 11.439 7 + 700000 17794.04 2247.616 1492.014 3739.630 9.01 0.071 0.750 0.216 0.000 20391.531 300.000 11.439 7 + 710000 17794.05 2247.585 1492.045 3739.630 9.01 0.071 0.750 0.216 0.000 20391.255 300.000 11.439 7 + 720000 17794.05 2247.554 1492.076 3739.630 9.01 0.071 0.750 0.216 0.000 20390.970 300.000 11.439 7 + 730000 17794.05 2247.522 1492.108 3739.630 9.01 0.071 0.750 0.216 0.000 20390.676 300.000 11.439 7 + 740000 17794.05 2247.488 1492.142 3739.630 9.01 0.071 0.750 0.216 0.000 20390.372 300.000 11.439 7 + 750000 17794.05 2247.453 1492.177 3739.630 9.01 0.071 0.750 0.216 0.000 20390.059 300.000 11.439 7 + 760000 17794.05 2247.418 1492.212 3739.630 9.01 0.071 0.750 0.216 0.000 20389.736 300.000 11.439 7 + 770000 17794.05 2247.381 1492.249 3739.630 9.01 0.071 0.750 0.216 0.000 20389.402 300.000 11.439 7 + 780000 17794.05 2247.343 1492.287 3739.630 9.01 0.071 0.750 0.216 0.000 20389.058 300.000 11.440 7 + 790000 17794.05 2247.304 1492.326 3739.630 9.01 0.071 0.750 0.216 0.000 20388.704 300.000 11.440 7 + 800000 17794.05 2247.264 1492.366 3739.630 9.01 0.071 0.750 0.216 0.000 20388.339 300.000 11.440 7 + 810000 17794.05 2247.222 1492.408 3739.630 9.01 0.071 0.750 0.216 0.000 20387.963 300.000 11.440 7 + 820000 17794.05 2247.180 1492.450 3739.630 9.01 0.071 0.750 0.216 0.000 20387.576 300.000 11.440 7 + 830000 17794.05 2247.136 1492.494 3739.630 9.01 0.071 0.750 0.216 0.000 20387.177 300.000 11.440 7 + 840000 17794.05 2247.091 1492.539 3739.630 9.01 0.071 0.750 0.216 0.000 20386.767 300.000 11.440 7 + 850000 17794.05 2247.044 1492.586 3739.630 9.01 0.071 0.750 0.216 0.000 20386.345 300.000 11.440 7 + 860000 17794.05 2246.996 1492.634 3739.630 9.01 0.071 0.750 0.216 0.000 20385.911 300.000 11.440 7 + 870000 17794.05 2246.947 1492.683 3739.630 9.01 0.071 0.750 0.216 0.000 20385.464 300.000 11.440 7 + 880000 17794.05 2246.896 1492.734 3739.630 9.01 0.071 0.750 0.216 0.000 20385.005 300.000 11.440 7 + 890000 17794.05 2246.844 1492.786 3739.630 9.01 0.071 0.750 0.216 0.000 20384.533 300.000 11.440 7 + 900000 17794.05 2246.791 1492.839 3739.630 9.01 0.071 0.750 0.216 0.000 20384.048 300.000 11.440 7 + 910000 17794.05 2246.736 1492.894 3739.630 9.01 0.071 0.750 0.216 0.000 20383.550 300.000 11.441 7 + 920000 17794.05 2246.680 1492.950 3739.630 9.01 0.071 0.750 0.216 0.000 20383.038 300.000 11.441 7 + 930000 17794.05 2246.622 1493.008 3739.630 9.01 0.071 0.750 0.216 0.000 20382.512 300.000 11.441 7 + 940000 17794.05 2246.562 1493.068 3739.630 9.01 0.071 0.750 0.216 0.000 20381.972 300.000 11.441 7 + 950000 17794.05 2246.501 1493.129 3739.630 9.01 0.071 0.750 0.216 0.000 20381.417 300.000 11.441 7 + 960000 17794.05 2246.438 1493.192 3739.630 9.01 0.071 0.750 0.216 0.000 20380.848 300.000 11.441 7 + 970000 17794.05 2246.374 1493.256 3739.630 9.01 0.071 0.750 0.216 0.000 20380.264 300.000 11.441 7 + 980000 17794.05 2246.308 1493.322 3739.630 9.01 0.071 0.750 0.216 0.000 20379.664 300.000 11.441 7 + 990000 17794.05 2246.240 1493.390 3739.630 9.01 0.071 0.750 0.216 0.000 20379.049 300.000 11.441 7 + 1000000 17794.05 2246.170 1493.460 3739.630 9.01 0.071 0.750 0.216 0.000 20378.418 300.000 11.441 7 diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD000.cx b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD000.cx index dfe30be..c95984e 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD000.cx and b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD000.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD001.cx b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD001.cx index a9910ca..51c3fc0 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD001.cx and b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD001.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD002.cx b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD002.cx index 530e789..8cf5903 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD002.cx and b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD002.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD003.cx b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD003.cx index ba98573..14ed8d2 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD003.cx and b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD003.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD004.cx b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD004.cx index e69c8f4..bb01859 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD004.cx and b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD004.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD005.cx b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD005.cx index eec8fc4..87fa293 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD005.cx and b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD005.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD006.cx b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD006.cx index 8c9b134..c9bb453 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD006.cx and b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD006.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD007.cx b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD007.cx index f0b6cf7..344d35d 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD007.cx and b/examples/unres/new/microcanonical/VTS/ff_1l2y/1L2Y_micro_MD007.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 b/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 index 2cfe31d..e74d2d9 100644 --- a/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 +++ b/examples/unres/new/microcanonical/VTS/ff_1l2y/fort.2 @@ -1,1115 +1,15 @@ Start reading THETA_PDB End reading THETA_PDB ====================MD calculation start==================== -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 -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 -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 -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 -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 -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 -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 -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 63299.80 -Momenta zeroed out, time 63399.80 -Momenta zeroed out, time 63499.80 -Momenta zeroed out, time 63599.80 -Momenta zeroed out, time 63699.80 -Momenta zeroed out, time 63799.80 -Momenta zeroed out, time 63899.80 -Velocities reset to random values, time 63999.80 -Momenta zeroed out, time 63999.80 -Momenta zeroed out, time 64099.80 -Momenta zeroed out, time 64199.80 -Momenta zeroed out, time 64299.80 -Momenta zeroed out, time 64399.80 -Momenta zeroed out, time 64499.80 -Momenta zeroed out, time 64599.80 -Momenta zeroed out, time 64699.80 -Momenta zeroed out, time 64799.80 -Momenta zeroed out, time 64899.80 -Velocities reset to random values, time 64999.80 -Momenta zeroed out, time 64999.80 -Momenta zeroed out, time 65099.80 -Momenta zeroed out, time 65199.80 -Momenta zeroed out, time 65299.80 -Momenta zeroed out, time 65399.80 -Momenta zeroed out, time 65499.80 -Momenta zeroed out, time 65599.80 -Momenta zeroed out, time 65699.80 -Momenta zeroed out, time 65799.80 -Momenta zeroed out, time 65899.80 -Velocities reset to random values, time 65999.80 -Momenta zeroed out, time 65999.80 -Momenta zeroed out, time 66099.80 -Momenta zeroed out, time 66199.80 -Momenta zeroed out, time 66299.80 -Momenta zeroed out, time 66399.80 -Momenta zeroed out, time 66499.80 -Momenta zeroed out, time 66599.80 -Momenta zeroed out, time 66699.80 -Momenta zeroed out, time 66799.80 -Momenta zeroed out, time 66899.80 -Velocities reset to random values, time 66999.80 -Momenta zeroed out, time 66999.80 -Momenta zeroed out, time 67099.80 -Momenta zeroed out, time 67199.80 -Momenta zeroed out, time 67299.80 -Momenta zeroed out, time 67399.80 -Momenta zeroed out, time 67499.80 -Momenta zeroed out, time 67599.80 -Momenta zeroed out, time 67699.80 -Momenta zeroed out, time 67799.80 -Momenta zeroed out, time 67899.80 -Velocities reset to random values, time 67999.80 -Momenta zeroed out, time 67999.80 -Momenta zeroed out, time 68099.80 -Momenta zeroed out, time 68199.80 -Momenta zeroed out, time 68299.80 -Momenta zeroed out, time 68399.80 -Momenta zeroed out, time 68499.80 -Momenta zeroed out, time 68599.80 -Momenta zeroed out, time 68699.80 -Momenta zeroed out, time 68799.80 -Momenta zeroed out, time 68899.80 -Velocities reset to random values, time 68999.80 -Momenta zeroed out, time 68999.80 -Momenta zeroed out, time 69099.80 -Momenta zeroed out, time 69199.80 -Momenta zeroed out, time 69299.80 -Momenta zeroed out, time 69399.80 -Momenta zeroed out, time 69499.80 -Momenta zeroed out, time 69599.80 -Momenta zeroed out, time 69699.80 -Momenta zeroed out, time 69799.80 -Momenta zeroed out, time 69899.80 -Velocities reset to random values, time 69999.80 -Momenta zeroed out, time 69999.80 -Momenta zeroed out, time 70099.80 -Momenta zeroed out, time 70199.80 -Momenta zeroed out, time 70299.80 -Momenta zeroed out, time 70399.80 -Momenta zeroed out, time 70499.80 -Momenta zeroed out, time 70599.80 -Momenta zeroed out, time 70699.80 -Momenta zeroed out, time 70799.80 -Momenta zeroed out, time 70899.80 -Velocities reset to random values, time 70999.80 -Momenta zeroed out, time 70999.80 -Momenta zeroed out, time 71099.80 -Momenta zeroed out, time 71199.80 -Momenta zeroed out, time 71299.80 -Momenta zeroed out, time 71399.80 -Momenta zeroed out, time 71499.80 -Momenta zeroed out, time 71599.80 -Momenta zeroed out, time 71699.80 -Momenta zeroed out, time 71799.80 -Momenta zeroed out, time 71899.80 -Velocities reset to random values, time 71999.80 -Momenta zeroed out, time 71999.80 -Momenta zeroed out, time 72099.80 -Momenta zeroed out, time 72199.80 -Momenta zeroed out, time 72299.80 -Momenta zeroed out, time 72399.80 -Momenta zeroed out, time 72499.80 -Momenta zeroed out, time 72599.80 -Momenta zeroed out, time 72699.80 -Momenta zeroed out, time 72799.80 -Momenta zeroed out, time 72899.80 -Velocities reset to random values, time 72999.80 -Momenta zeroed out, time 72999.80 -Momenta zeroed out, time 73099.80 -Momenta zeroed out, time 73199.80 -Momenta zeroed out, time 73299.80 -Momenta zeroed out, time 73399.80 -Momenta zeroed out, time 73499.80 -Momenta zeroed out, time 73599.80 -Momenta zeroed out, time 73699.80 -Momenta zeroed out, time 73799.80 -Momenta zeroed out, time 73899.80 -Velocities reset to random values, time 73999.80 -Momenta zeroed out, time 73999.80 -Momenta zeroed out, time 74099.80 -Momenta zeroed out, time 74199.80 -Momenta zeroed out, time 74299.80 -Momenta zeroed out, time 74399.80 -Momenta zeroed out, time 74499.80 -Momenta zeroed out, time 74599.80 -Momenta zeroed out, time 74699.80 -Momenta zeroed out, time 74799.80 -Momenta zeroed out, time 74899.80 -Velocities reset to random values, time 74999.80 -Momenta zeroed out, time 74999.80 -Momenta zeroed out, time 75099.80 -Momenta zeroed out, time 75199.80 -Momenta zeroed out, time 75299.80 -Momenta zeroed out, time 75399.80 -Momenta zeroed out, time 75499.80 -Momenta zeroed out, time 75599.80 -Momenta zeroed out, time 75699.80 -Momenta zeroed out, time 75799.80 -Momenta zeroed out, time 75899.80 -Velocities reset to random values, time 75999.80 -Momenta zeroed out, time 75999.80 -Momenta zeroed out, time 76099.80 -Momenta zeroed out, time 76199.80 -Momenta zeroed out, time 76299.80 -Momenta zeroed out, time 76399.80 -Momenta zeroed out, time 76499.80 -Momenta zeroed out, time 76599.80 -Momenta zeroed out, time 76699.80 -Momenta zeroed out, time 76799.80 -Momenta zeroed out, time 76899.80 -Velocities reset to random values, time 76999.80 -Momenta zeroed out, time 76999.80 -Momenta zeroed out, time 77099.80 -Momenta zeroed out, time 77199.80 -Momenta zeroed out, time 77299.80 -Momenta zeroed out, time 77399.80 -Momenta zeroed out, time 77499.80 -Momenta zeroed out, time 77599.80 -Momenta zeroed out, time 77699.80 -Momenta zeroed out, time 77799.80 -Momenta zeroed out, time 77899.80 -Velocities reset to random values, time 77999.80 -Momenta zeroed out, time 77999.80 -Momenta zeroed out, time 78099.80 -Momenta zeroed out, time 78199.80 -Momenta zeroed out, time 78299.80 -Momenta zeroed out, time 78399.80 -Momenta zeroed out, time 78499.80 -Momenta zeroed out, time 78599.80 -Momenta zeroed out, time 78699.80 -Momenta zeroed out, time 78799.80 -Momenta zeroed out, time 78899.80 -Velocities reset to random values, time 78999.80 -Momenta zeroed out, time 78999.80 -Momenta zeroed out, time 79099.80 -Momenta zeroed out, time 79199.80 -Momenta zeroed out, time 79299.80 -Momenta zeroed out, time 79399.80 -Momenta zeroed out, time 79499.80 -Momenta zeroed out, time 79599.80 -Momenta zeroed out, time 79699.80 -Momenta zeroed out, time 79799.80 -Momenta zeroed out, time 79899.80 -Velocities reset to random values, time 79999.80 -Momenta zeroed out, time 79999.80 -Momenta zeroed out, time 80099.80 -Momenta zeroed out, time 80199.80 -Momenta zeroed out, time 80299.80 -Momenta zeroed out, time 80399.80 -Momenta zeroed out, time 80499.80 -Momenta zeroed out, time 80599.80 -Momenta zeroed out, time 80699.80 -Momenta zeroed out, time 80799.80 -Momenta zeroed out, time 80899.80 -Velocities reset to random values, time 80999.80 -Momenta zeroed out, time 80999.80 -Momenta zeroed out, time 81099.80 -Momenta zeroed out, time 81199.80 -Momenta zeroed out, time 81299.80 -Momenta zeroed out, time 81399.80 -Momenta zeroed out, time 81499.80 -Momenta zeroed out, time 81599.80 -Momenta zeroed out, time 81699.80 -Momenta zeroed out, time 81799.80 -Momenta zeroed out, time 81899.80 -Velocities reset to random values, time 81999.80 -Momenta zeroed out, time 81999.80 -Momenta zeroed out, time 82099.80 -Momenta zeroed out, time 82199.80 -Momenta zeroed out, time 82299.80 -Momenta zeroed out, time 82399.80 -Momenta zeroed out, time 82499.80 -Momenta zeroed out, time 82599.80 -Momenta zeroed out, time 82699.80 -Momenta zeroed out, time 82799.80 -Momenta zeroed out, time 82899.80 -Velocities reset to random values, time 82999.80 -Momenta zeroed out, time 82999.80 -Momenta zeroed out, time 83099.80 -Momenta zeroed out, time 83199.80 -Momenta zeroed out, time 83299.80 -Momenta zeroed out, time 83399.80 -Momenta zeroed out, time 83499.80 -Momenta zeroed out, time 83599.80 -Momenta zeroed out, time 83699.80 -Momenta zeroed out, time 83799.80 -Momenta zeroed out, time 83899.80 -Velocities reset to random values, time 83999.80 -Momenta zeroed out, time 83999.80 -Momenta zeroed out, time 84099.80 -Momenta zeroed out, time 84199.80 -Momenta zeroed out, time 84299.80 -Momenta zeroed out, time 84399.80 -Momenta zeroed out, time 84499.80 -Momenta zeroed out, time 84599.80 -Momenta zeroed out, time 84699.80 -Momenta zeroed out, time 84799.80 -Momenta zeroed out, time 84899.80 -Velocities reset to random values, time 84999.80 -Momenta zeroed out, time 84999.80 -Momenta zeroed out, time 85099.80 -Momenta zeroed out, time 85199.80 -Momenta zeroed out, time 85299.80 -Momenta zeroed out, time 85399.80 -Momenta zeroed out, time 85499.80 -Momenta zeroed out, time 85599.80 -Momenta zeroed out, time 85699.80 -Momenta zeroed out, time 85799.80 -Momenta zeroed out, time 85899.80 -Velocities reset to random values, time 85999.80 -Momenta zeroed out, time 85999.80 -Momenta zeroed out, time 86099.80 -Momenta zeroed out, time 86199.80 -Momenta zeroed out, time 86299.80 -Momenta zeroed out, time 86399.80 -Momenta zeroed out, time 86499.80 -Momenta zeroed out, time 86599.80 -Momenta zeroed out, time 86699.80 -Momenta zeroed out, time 86799.80 -Momenta zeroed out, time 86899.80 -Velocities reset to random values, time 86999.80 -Momenta zeroed out, time 86999.80 -Momenta zeroed out, time 87099.80 -Momenta zeroed out, time 87199.80 -Momenta zeroed out, time 87299.80 -Momenta zeroed out, time 87399.80 -Momenta zeroed out, time 87499.80 -Momenta zeroed out, time 87599.80 -Momenta zeroed out, time 87699.80 -Momenta zeroed out, time 87799.80 -Momenta zeroed out, time 87899.80 -Velocities reset to random values, time 87999.80 -Momenta zeroed out, time 87999.80 -Momenta zeroed out, time 88099.80 -Momenta zeroed out, time 88199.80 -Momenta zeroed out, time 88299.80 -Momenta zeroed out, time 88399.80 -Momenta zeroed out, time 88499.80 -Momenta zeroed out, time 88599.80 -Momenta zeroed out, time 88699.80 -Momenta zeroed out, time 88799.80 -Momenta zeroed out, time 88899.80 -Velocities reset to random values, time 88999.80 -Momenta zeroed out, time 88999.80 -Momenta zeroed out, time 89099.80 -Momenta zeroed out, time 89199.80 -Momenta zeroed out, time 89299.80 -Momenta zeroed out, time 89399.80 -Momenta zeroed out, time 89499.80 -Momenta zeroed out, time 89599.80 -Momenta zeroed out, time 89699.80 -Momenta zeroed out, time 89799.80 -Momenta zeroed out, time 89899.80 -Velocities reset to random values, time 89999.80 -Momenta zeroed out, time 89999.80 -Momenta zeroed out, time 90099.80 -Momenta zeroed out, time 90199.80 -Momenta zeroed out, time 90299.80 -Momenta zeroed out, time 90399.80 -Momenta zeroed out, time 90499.80 -Momenta zeroed out, time 90599.80 -Momenta zeroed out, time 90699.80 -Momenta zeroed out, time 90799.80 -Momenta zeroed out, time 90899.80 -Velocities reset to random values, time 90999.80 -Momenta zeroed out, time 90999.80 -Momenta zeroed out, time 91099.80 -Momenta zeroed out, time 91199.80 -Momenta zeroed out, time 91299.80 -Momenta zeroed out, time 91399.80 -Momenta zeroed out, time 91499.80 -Momenta zeroed out, time 91599.80 -Momenta zeroed out, time 91699.80 -Momenta zeroed out, time 91799.80 -Momenta zeroed out, time 91899.80 -Velocities reset to random values, time 91999.80 -Momenta zeroed out, time 91999.80 -Momenta zeroed out, time 92099.80 -Momenta zeroed out, time 92199.80 -Momenta zeroed out, time 92299.80 -Momenta zeroed out, time 92399.80 -Momenta zeroed out, time 92499.80 -Momenta zeroed out, time 92599.80 -Momenta zeroed out, time 92699.80 -Momenta zeroed out, time 92799.80 -Momenta zeroed out, time 92899.80 -Velocities reset to random values, time 92999.80 -Momenta zeroed out, time 92999.80 -Momenta zeroed out, time 93099.80 -Momenta zeroed out, time 93199.80 -Momenta zeroed out, time 93299.80 -Momenta zeroed out, time 93399.80 -Momenta zeroed out, time 93499.80 -Momenta zeroed out, time 93599.80 -Momenta zeroed out, time 93699.80 -Momenta zeroed out, time 93799.80 -Momenta zeroed out, time 93899.80 -Velocities reset to random values, time 93999.80 -Momenta zeroed out, time 93999.80 -Momenta zeroed out, time 94099.80 -Momenta zeroed out, time 94199.80 -Momenta zeroed out, time 94299.80 -Momenta zeroed out, time 94399.80 -Momenta zeroed out, time 94499.80 -Momenta zeroed out, time 94599.80 -Momenta zeroed out, time 94699.80 -Momenta zeroed out, time 94799.80 -Momenta zeroed out, time 94899.80 -Velocities reset to random values, time 94999.80 -Momenta zeroed out, time 94999.80 -Momenta zeroed out, time 95099.80 -Momenta zeroed out, time 95199.80 -Momenta zeroed out, time 95299.80 -Momenta zeroed out, time 95399.80 -Momenta zeroed out, time 95499.80 -Momenta zeroed out, time 95599.80 -Momenta zeroed out, time 95699.80 -Momenta zeroed out, time 95799.80 -Momenta zeroed out, time 95899.80 -Velocities reset to random values, time 95999.80 -Momenta zeroed out, time 95999.80 -Momenta zeroed out, time 96099.80 -Momenta zeroed out, time 96199.80 -Momenta zeroed out, time 96299.80 -Momenta zeroed out, time 96399.80 -Momenta zeroed out, time 96499.80 -Momenta zeroed out, time 96599.80 -Momenta zeroed out, time 96699.80 -Momenta zeroed out, time 96799.80 -Momenta zeroed out, time 96899.80 -Velocities reset to random values, time 96999.80 -Momenta zeroed out, time 96999.80 -Momenta zeroed out, time 97099.80 -Momenta zeroed out, time 97199.80 -Momenta zeroed out, time 97299.80 -Momenta zeroed out, time 97399.80 -Momenta zeroed out, time 97499.80 -Momenta zeroed out, time 97599.80 -Momenta zeroed out, time 97699.80 -Momenta zeroed out, time 97799.80 -Momenta zeroed out, time 97899.80 -Velocities reset to random values, time 97999.80 -Momenta zeroed out, time 97999.80 -Momenta zeroed out, time 98099.80 -Momenta zeroed out, time 98199.80 -Momenta zeroed out, time 98299.80 -Momenta zeroed out, time 98399.80 -Momenta zeroed out, time 98499.80 -Momenta zeroed out, time 98599.80 -Momenta zeroed out, time 98699.80 -Momenta zeroed out, time 98799.80 -Momenta zeroed out, time 98899.80 -Velocities reset to random values, time 98999.80 -Momenta zeroed out, time 98999.80 -Momenta zeroed out, time 99099.80 -Momenta zeroed out, time 99199.80 -Momenta zeroed out, time 99299.80 -Momenta zeroed out, time 99399.80 -Momenta zeroed out, time 99499.80 -Momenta zeroed out, time 99599.80 -Momenta zeroed out, time 99699.80 -Momenta zeroed out, time 99799.80 -Momenta zeroed out, time 99899.80 -Velocities reset to random values, time 99999.80 -Momenta zeroed out, time 99999.80 =================================== Timing =================================== - MD calculations setup: 3.90625E-03 - Energy & gradient evaluation: 2.74824E+02 + MD calculations setup: 1.56250E-02 + Energy & gradient evaluation: 4.82457E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 - MD steps: 3.08977E+02 + MD steps: 5.41137E+02 ============================ End of MD calculation =========================== diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp index cea8267..f62cd55 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp @@ -1,7 +1,7 @@ 1L2Y microcanonical simulation with VTS algorithm in ff_gab SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 -nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf & -tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & +tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=128 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 deleted file mode 100644 index 70f2ed8..0000000 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.out_GB000 +++ /dev/null @@ -1,1542 +0,0 @@ --------------------------------------------------------------------------------- - 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: 3.90625E-03 - Energy & gradient evaluation: 3.04379E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.23145E+02 - - -============================ End of MD calculation =========================== -CG processor 0 is finishing work. - Total wall clock time 334.921875000000 sec diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst index 116f03e..a12a7fa 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_000.rst @@ -1,90 +1,90 @@ - 100000.000001333 32.4550213885225 -51.2561513293638 - -18.8011299408414 300.000000000000 + 100000.000001333 1095.81999395284 515.558952764210 + 1611.37894671705 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.11221E+00 -0.43285E-01 -0.13889E+00 - -0.15759E-01 -0.18857E+00 -0.19887E+00 - -0.20895E+00 0.18793E+00 0.29261E+00 - 0.43295E+00 -0.13764E+00 -0.11761E+00 - -0.33528E+00 0.23137E+00 -0.29538E-02 - 0.10800E+00 -0.11622E-01 0.17368E+00 - 0.29154E+00 -0.20512E-01 -0.41685E-01 - -0.37671E+00 -0.42355E-01 -0.73918E-01 - -0.53054E-01 -0.10498E+00 0.80331E-01 - 0.18471E+00 0.12651E+00 -0.55817E-01 - -0.58655E-01 -0.24581E-01 -0.61734E-01 - -0.19560E+00 0.31378E+00 0.80455E-01 - 0.20976E+00 -0.22716E+00 -0.69896E-01 - 0.25543E-01 0.73301E-01 -0.54612E-01 - -0.22643E-01 -0.26423E+00 0.19902E-01 - -0.88825E-01 0.16067E+00 -0.47207E-01 - 0.11368E+00 -0.13605E-01 0.21439E-01 - -0.87786E-01 0.63862E-01 0.10615E+00 - -0.30894E-01 0.41167E-01 0.88068E-01 + 0.14046E+01 0.10094E+01 0.21023E+01 + -0.95603E+00 -0.32822E+00 0.63181E+00 + 0.82677E-01 -0.39263E+00 -0.70338E+00 + 0.97904E+00 0.92956E+00 0.41891E+00 + -0.17541E+01 -0.51254E+00 -0.20112E-01 + 0.18310E+01 0.14360E+01 -0.39969E+00 + -0.17843E+01 -0.18518E+01 -0.22271E+00 + 0.16669E+01 0.56646E+00 0.92601E+00 + -0.18295E+00 0.14231E-01 -0.25960E+00 + -0.55123E+00 -0.47990E+00 -0.95648E-01 + -0.23424E+00 0.37690E+00 -0.83963E+00 + 0.13569E+01 -0.57667E+00 0.15110E+00 + -0.13430E+01 0.98167E+00 0.52519E+00 + -0.17705E+00 -0.28688E+00 0.59284E+00 + 0.98661E+00 -0.11415E-01 -0.46546E+00 + -0.38119E+00 -0.69867E+00 0.39152E+00 + 0.30156E+00 0.44235E+00 -0.18211E+01 + 0.14074E+01 -0.19986E+00 0.18461E+01 + -0.40669E+01 0.43800E+00 -0.60123E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - -0.18997E+00 0.54891E-01 -0.58644E-01 - -0.13527E-01 0.11547E+00 0.18914E-01 - 0.14599E+00 0.91981E-01 0.13160E+00 - 0.20631E+00 0.21831E-02 -0.25491E-01 - -0.10915E+00 0.11912E+00 0.72133E-01 - 0.13182E+00 -0.79210E-01 0.12751E+00 - -0.50624E-01 0.13101E+00 -0.10002E+00 - -0.28875E+00 0.90369E-01 0.11023E+00 - -0.10610E+00 0.99687E-01 0.54635E-02 + 0.54301E+00 -0.45900E+00 0.15098E+01 + -0.59453E+00 -0.32116E+00 -0.66879E+00 + 0.68158E+00 0.42874E+00 -0.10224E+01 + 0.50947E+00 0.73555E+00 0.28239E+00 + 0.18641E+00 -0.92877E+00 -0.10676E+01 + 0.15793E+01 -0.36749E+00 -0.54202E+00 + -0.22119E+00 -0.16474E+01 -0.68441E-01 + 0.93966E+00 0.22004E+00 0.54721E-01 + 0.73324E+00 0.41127E-01 -0.76941E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.14407E-01 -0.24930E-01 0.53631E-01 - 0.17479E+00 -0.12205E+00 -0.36548E-01 - 0.16595E+00 -0.17925E-01 0.15703E+00 + 0.28921E-01 0.65022E+00 -0.77451E-01 + -0.60253E+00 0.21480E+00 -0.11055E+01 + -0.33901E+00 -0.81098E+00 -0.68459E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.18374E-02 0.34029E-01 0.30558E-01 - -0.11783E-01 0.44438E-01 0.73685E-01 - -0.83195E-01 0.34068E-03 0.14963E+00 - 0.16355E+00 0.50717E-01 -0.42388E-01 - 0.18208E-01 -0.31335E+00 -0.15720E+00 + -0.73030E+00 0.82832E-01 -0.34862E+00 + 0.45298E+00 -0.40724E-02 -0.56627E+00 + -0.62050E+00 0.11440E-01 0.61695E+00 + -0.91234E+00 -0.14382E+00 -0.29188E+00 + 0.18233E+01 -0.15776E+01 -0.31128E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.38000E+01 0.00000E+00 0.00000E+00 - -0.18202E-01 -0.17550E+01 -0.33788E+01 - -0.35342E+01 0.12350E+01 -0.87718E+00 - 0.10445E+01 0.14835E+01 -0.33273E+01 - -0.15178E+01 -0.26127E+01 -0.21989E+01 - -0.32183E+01 0.31243E+00 0.19483E+01 - 0.43875E+00 0.37438E+01 0.33305E+00 - 0.43957E+00 0.52608E+00 -0.37430E+01 - -0.25678E+01 -0.26830E+01 -0.69487E+00 - -0.28885E+01 0.22643E+01 0.93461E+00 - 0.13227E+01 0.35585E+01 -0.17638E+00 - 0.60526E+00 0.10730E+01 0.36467E+01 - -0.34256E+01 -0.91417E+00 0.12911E+01 - 0.71548E+00 -0.36990E+01 0.60925E+00 - -0.90082E+00 -0.17407E+01 0.32563E+01 - 0.33414E+01 0.94002E+00 0.16115E+01 - 0.14402E+01 0.33633E+01 0.10042E+01 - 0.20531E+01 0.20572E+01 -0.24922E+01 - 0.36944E+01 0.53976E+00 0.67093E+00 - 0.19660E+01 0.31913E+01 -0.81247E+00 + 0.20234E+01 0.30087E+01 -0.15371E+01 + -0.32997E+00 0.45453E+00 -0.36383E+01 + 0.15989E+01 -0.34958E+01 -0.90103E+00 + -0.67184E-01 -0.13992E+01 -0.37250E+01 + 0.15737E+01 0.73053E+00 -0.37554E+01 + 0.24212E+01 0.48673E+00 -0.29731E+01 + 0.17177E+01 -0.32993E+01 -0.98482E+00 + 0.25456E+01 -0.29054E+01 -0.18365E+00 + 0.52951E+00 0.32885E+00 0.36554E+01 + 0.25090E+01 -0.24580E+01 0.20006E+01 + 0.27660E+01 0.69779E+00 -0.31103E+01 + 0.23913E+01 -0.44466E+00 -0.29192E+01 + 0.42340E+00 0.13879E+01 -0.36229E+01 + 0.29937E+01 0.72091E+00 -0.18807E+01 + 0.23588E+00 0.35093E+01 -0.85935E+00 + 0.10406E+01 0.29435E+01 0.18918E+01 + 0.29278E+01 -0.15662E+01 0.19559E+01 + 0.17820E+01 -0.15491E+01 -0.24931E+01 + 0.31964E+01 0.22081E+01 0.11561E+01 0.38000E+01 -0.25738E-29 -0.46537E-14 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 - 0.12043E+01 -0.10539E+01 0.44421E+00 - 0.57550E-01 -0.16542E+01 -0.10293E+01 - -0.11010E+01 0.19228E+01 0.11176E+01 - 0.17430E+01 0.37692E+00 -0.17340E+00 - 0.17460E+01 -0.13325E+01 0.50944E+00 - -0.21072E+01 -0.91537E+00 0.11239E+01 - 0.38160E+00 0.15285E+01 0.11079E+01 - 0.23167E+01 0.70192E+00 0.57086E+00 - -0.36857E+00 -0.15912E+01 0.48750E+00 + -0.99404E+00 -0.13076E+01 0.75475E+00 + 0.12284E+01 -0.13814E+01 -0.34046E+00 + 0.20336E+01 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0.89864E+00 0.00000E+00 0.00000E+00 0.00000E+00 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst index b1fe065..dc94442 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_001.rst @@ -1,90 +1,90 @@ - 100000.000001333 27.3635642521498 -26.2215314648052 - 1.14203278734461 300.000000000000 + 100000.000001333 1014.81224733336 568.793052401272 + 1583.60529973463 300.000000000000 0.00000E+00 0.00000E+00 0.00000E+00 - -0.20256E+00 -0.56621E-01 -0.64599E-01 - 0.94593E-01 0.15290E+00 0.35759E+00 - -0.31466E+00 -0.27502E+00 -0.47835E-02 - 0.13190E+00 0.13376E+00 -0.98883E-01 - -0.84582E-01 0.23123E-01 0.42838E-01 - 0.71723E-01 0.84856E-01 -0.15286E+00 - 0.11976E-01 -0.15574E+00 0.11604E+00 - 0.29589E+00 0.61524E-01 -0.18532E+00 - -0.85050E-01 -0.39261E-01 0.22489E+00 - -0.27704E+00 0.69275E-01 -0.24077E+00 - 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0.000 1.000 0.152 7.363 9282.250 300.000 11.966 1 + 320000 32000.00 982.259 579.915 1562.174 4.66 0.000 1.000 0.409 2.348 8911.565 300.000 9.239 1 + 330000 33000.00 1185.268 735.445 1920.713 6.81 0.000 1.000 0.205 4.992 10753.363 300.000 9.251 1 + 340000 34000.00 1054.611 484.550 1539.162 6.11 0.000 1.000 0.409 4.698 9567.980 300.000 7.844 1 + 350000 35000.00 1149.287 551.807 1701.094 9.67 0.000 NaN NaN 5.497 10426.925 300.000 12.195 1 + 360000 36000.00 935.943 492.333 1428.276 5.95 0.000 1.000 0.136 2.133 8491.357 300.000 9.432 1 + 370000 37000.00 893.139 619.379 1512.518 9.34 0.000 NaN NaN 3.374 8103.016 300.000 13.062 1 + 380000 38000.00 1015.689 628.509 1644.198 5.92 0.000 1.000 0.136 4.054 9214.851 300.000 9.793 1 + 390000 39000.00 1016.831 624.102 1640.933 6.32 0.071 0.875 0.267 1.713 9225.215 300.000 8.371 1 + 400000 40000.00 1215.510 541.773 1757.283 9.90 0.071 0.500 0.136 4.622 11027.734 300.000 11.991 1 + 410000 41000.00 1054.864 545.002 1599.865 7.06 0.000 1.000 0.227 3.058 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300.000 11.689 1 + 620000 62000.00 1025.639 636.250 1661.889 7.44 0.071 0.500 0.136 4.292 9305.128 300.000 11.782 1 + 630000 63000.00 986.828 509.521 1496.349 8.11 0.000 1.000 0.136 6.771 8953.014 300.000 11.701 1 + 640000 64000.00 934.750 534.022 1468.772 7.31 0.000 NaN NaN 5.051 8480.539 300.000 9.243 1 + 650000 65000.00 1318.135 471.111 1789.246 8.84 0.000 NaN NaN 5.677 11958.799 300.000 11.083 1 + 660000 66000.00 1017.614 468.628 1486.242 7.64 0.000 1.000 0.182 7.888 9232.319 300.000 9.683 1 + 670000 67000.00 1190.281 526.703 1716.984 9.49 0.000 1.000 0.159 2.817 10798.844 300.000 13.234 1 + 680000 68000.00 1059.587 741.531 1801.118 6.66 0.071 0.000 0.136 0.656 9613.122 300.000 10.102 1 + 690000 69000.00 996.654 514.201 1510.855 11.42 0.071 0.000 0.136 3.401 9042.159 300.000 15.527 1 + 700000 70000.00 1329.437 627.631 1957.069 6.18 0.071 0.667 0.136 4.789 12061.343 300.000 9.405 1 + 710000 71000.00 1196.930 554.332 1751.262 8.00 0.000 1.000 0.182 3.572 10859.168 300.000 11.863 1 + 720000 72000.00 1223.395 500.980 1724.374 8.27 0.000 1.000 0.182 5.766 11099.267 300.000 9.536 1 + 730000 73000.00 1253.656 633.325 1886.981 6.12 0.071 0.667 0.152 5.969 11373.816 300.000 9.824 1 + 740000 74000.00 1224.510 486.941 1711.451 10.04 0.000 1.000 0.136 4.470 11109.383 300.000 12.621 1 + 750000 75000.00 928.777 484.317 1413.095 5.92 0.000 NaN NaN 2.203 8426.347 300.000 10.299 1 + 760000 76000.00 911.892 674.376 1586.268 8.47 0.000 1.000 0.167 1.310 8273.159 300.000 11.511 1 + 770000 77000.00 1283.336 418.040 1701.376 7.53 0.071 0.667 0.167 3.804 11643.089 300.000 11.339 1 + 780000 78000.00 1289.678 619.090 1908.768 9.33 0.000 1.000 0.159 4.964 11700.626 300.000 11.232 1 + 790000 79000.00 929.187 671.257 1600.444 8.17 0.071 0.750 0.239 7.280 8430.067 300.000 10.826 1 + 800000 80000.00 1139.172 509.505 1648.677 6.83 0.000 NaN NaN 0.697 10335.160 300.000 10.066 1 + 810000 81000.00 1061.274 448.568 1509.843 5.45 0.071 0.500 0.182 2.820 9628.430 300.000 9.161 1 + 820000 82000.00 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b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB002.stat index 6661414..f8f67e1 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB002.stat +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB002.stat @@ -1,101 +1,101 @@ 0 0.00 33.444 24.828 58.272 12.87 0.000 NaN NaN 0.708 303.422 300.000 15.552 2 - 10000 1000.00 27.013 -17.035 9.978 6.05 0.143 0.600 0.200 0.882 245.077 300.000 8.861 2 - 20000 2000.00 33.730 -28.373 5.357 4.42 0.214 0.625 0.369 1.009 306.019 300.000 7.114 2 - 30000 3000.00 31.640 -22.545 9.095 4.21 0.286 0.429 0.279 0.918 287.058 300.000 7.458 2 - 40000 4000.00 27.795 -16.954 10.841 4.86 0.143 0.778 0.318 0.685 252.169 300.000 7.671 2 - 50000 5000.00 35.166 -17.701 17.465 3.74 0.143 0.667 0.371 0.772 319.046 300.000 7.707 2 - 60000 6000.00 32.167 -29.744 2.423 4.13 0.143 0.667 0.364 0.299 291.832 300.000 7.480 2 - 70000 7000.00 23.891 -29.704 -5.813 7.00 0.214 0.400 0.182 0.265 216.755 300.000 9.375 2 - 80000 8000.00 36.042 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0.227 0.437 270.649 300.000 7.481 2 - 410000 41000.00 28.840 -29.814 -0.974 6.06 0.214 0.750 0.254 1.193 261.651 300.000 7.824 2 - 420000 42000.00 34.100 -21.615 12.485 7.89 0.286 0.333 0.144 0.385 309.370 300.000 9.517 2 - 430000 43000.00 36.290 -29.570 6.720 4.46 0.286 0.692 0.294 0.783 329.245 300.000 6.664 2 - 440000 44000.00 30.651 -28.311 2.340 4.78 0.143 0.833 0.341 1.458 278.081 300.000 7.118 2 - 450000 45000.00 41.791 -31.169 10.622 4.11 0.143 0.833 0.364 0.686 379.153 300.000 6.730 2 - 460000 46000.00 36.455 -33.581 2.874 5.75 0.214 0.769 0.367 0.672 330.735 300.000 6.916 2 - 470000 47000.00 34.039 -23.575 10.464 5.73 0.143 0.600 0.155 0.745 308.824 300.000 9.862 2 - 480000 48000.00 24.992 -28.439 -3.447 8.89 0.143 0.500 0.216 0.780 226.742 300.000 11.805 2 - 490000 49000.00 33.774 -26.882 6.893 5.89 0.143 0.750 0.295 1.728 306.420 300.000 7.481 2 - 500000 50000.00 37.019 -29.384 7.635 3.80 0.214 0.571 0.247 0.725 335.855 300.000 7.773 2 - 510000 51000.00 31.817 -29.834 1.984 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a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB004.stat b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB004.stat index c9f3502..22c1cf7 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB004.stat +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB004.stat @@ -1,101 +1,101 @@ 0 0.00 28.286 24.828 53.114 12.87 0.000 NaN NaN 0.708 256.624 300.000 15.552 4 - 10000 1000.00 33.692 -20.764 12.928 6.80 0.000 1.000 0.561 0.573 305.673 300.000 8.878 4 - 20000 2000.00 28.849 -27.952 0.897 5.27 0.214 0.571 0.253 0.583 261.729 300.000 7.273 4 - 30000 3000.00 40.431 -15.824 24.607 5.18 0.071 0.750 0.398 1.064 366.810 300.000 8.590 4 - 40000 4000.00 32.969 -22.720 10.249 4.57 0.143 0.846 0.332 0.695 299.108 300.000 7.245 4 - 50000 5000.00 37.568 -32.431 5.137 5.01 0.143 0.833 0.337 0.568 340.841 300.000 6.784 4 - 60000 6000.00 24.278 -27.969 -3.691 4.73 0.071 0.833 0.295 0.712 220.262 300.000 8.027 4 - 70000 7000.00 31.899 -19.926 11.974 4.55 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300.000 10.978 5 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB006.stat b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB006.stat index dac7913..8801c6d 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB006.stat +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_GB006.stat @@ -1,101 +1,101 @@ 0 0.00 35.724 24.828 60.552 12.87 0.000 NaN NaN 0.708 324.108 300.000 15.552 6 - 10000 1000.00 28.199 -27.843 0.356 4.70 0.214 0.667 0.460 0.864 255.833 300.000 7.151 6 - 20000 2000.00 29.950 -27.568 2.382 4.77 0.357 0.444 0.359 0.740 271.722 300.000 7.961 6 - 30000 3000.00 23.812 -36.533 -12.722 3.45 0.286 0.667 0.439 0.518 216.031 300.000 7.583 6 - 40000 4000.00 27.247 -33.135 -5.888 3.63 0.214 0.727 0.384 0.685 247.198 300.000 7.013 6 - 50000 5000.00 21.488 -32.892 -11.404 4.14 0.214 0.667 0.308 0.466 194.951 300.000 7.408 6 - 60000 6000.00 35.945 -33.279 2.667 4.51 0.071 0.889 0.313 0.801 326.115 300.000 8.063 6 - 70000 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+ 490000 49000.00 1101.961 604.812 1706.773 6.07 0.071 0.667 0.197 4.041 9997.562 300.000 9.585 7 + 500000 50000.00 1124.076 532.298 1656.374 8.14 0.143 0.333 0.152 2.215 10198.198 300.000 12.000 7 + 510000 51000.00 1240.034 560.043 1800.077 5.74 0.000 1.000 0.210 4.820 11250.231 300.000 9.393 7 + 520000 52000.00 932.975 692.513 1625.488 8.01 0.000 1.000 0.159 5.000 8464.429 300.000 10.987 7 + 530000 53000.00 1154.483 662.499 1816.982 7.27 0.000 1.000 0.136 6.372 10474.067 300.000 11.752 7 + 540000 54000.00 1104.890 469.050 1573.940 9.92 0.000 1.000 0.136 4.284 10024.136 300.000 13.250 7 + 550000 55000.00 1057.361 443.364 1500.725 8.73 0.071 0.500 0.159 2.931 9592.926 300.000 11.449 7 + 560000 56000.00 1075.460 575.113 1650.573 9.51 0.000 NaN NaN 3.453 9757.130 300.000 13.559 7 + 570000 57000.00 1068.624 675.633 1744.258 8.03 0.000 1.000 0.136 3.261 9695.112 300.000 11.409 7 + 580000 58000.00 1097.870 369.029 1466.898 9.07 0.000 1.000 0.136 3.454 9960.440 300.000 12.744 7 + 590000 59000.00 948.376 594.559 1542.935 7.92 0.000 1.000 0.273 4.098 8604.156 300.000 9.521 7 + 600000 60000.00 1075.226 683.064 1758.290 4.63 0.000 1.000 0.432 3.591 9755.003 300.000 9.155 7 + 610000 61000.00 1139.748 503.786 1643.534 6.89 0.000 NaN NaN 4.930 10340.385 300.000 10.212 7 + 620000 62000.00 977.568 466.005 1443.573 9.56 0.000 1.000 0.136 2.143 8869.005 300.000 12.159 7 + 630000 63000.00 1000.563 672.977 1673.540 10.08 0.071 0.000 0.136 6.112 9077.624 300.000 13.934 7 + 640000 64000.00 1349.674 496.061 1845.735 5.98 0.143 0.500 0.159 3.752 12244.940 300.000 10.105 7 + 650000 65000.00 1042.367 468.533 1510.900 5.41 0.000 1.000 0.288 3.356 9456.890 300.000 9.071 7 + 660000 66000.00 821.161 494.738 1315.900 6.52 0.000 1.000 0.136 3.481 7449.999 300.000 10.577 7 + 670000 67000.00 944.178 540.651 1484.829 6.70 0.000 1.000 0.250 2.820 8566.069 300.000 8.445 7 + 680000 68000.00 1231.742 532.806 1764.548 9.62 0.000 NaN NaN 5.112 11175.003 300.000 13.385 7 + 690000 69000.00 1409.935 551.966 1961.901 4.02 0.000 1.000 0.159 5.052 12791.659 300.000 8.829 7 + 700000 70000.00 1034.961 757.248 1792.210 9.67 0.000 NaN NaN 1.289 9389.703 300.000 12.825 7 + 710000 71000.00 943.511 513.066 1456.577 7.59 0.071 0.500 0.227 2.163 8560.020 300.000 11.191 7 + 720000 72000.00 1021.604 515.837 1537.441 6.59 0.000 NaN NaN 5.090 9268.523 300.000 11.238 7 + 730000 73000.00 1033.918 453.933 1487.851 4.62 0.000 1.000 0.345 3.775 9380.236 300.000 7.779 7 + 740000 74000.00 1110.657 682.858 1793.515 9.36 0.000 NaN NaN 4.617 10076.452 300.000 13.304 7 + 750000 75000.00 1030.399 543.252 1573.651 6.28 0.143 0.500 0.170 6.393 9348.309 300.000 8.864 7 + 760000 76000.00 843.705 553.989 1397.694 8.72 0.000 1.000 0.152 4.319 7654.526 300.000 12.249 7 + 770000 77000.00 1095.760 532.784 1628.544 8.52 0.000 1.000 0.352 3.708 9941.298 300.000 10.416 7 + 780000 78000.00 1179.967 537.697 1717.664 8.54 0.000 1.000 0.136 3.176 10705.269 300.000 12.564 7 + 790000 79000.00 1216.721 567.511 1784.232 7.34 0.000 NaN NaN 5.518 11038.722 300.000 11.292 7 + 800000 80000.00 956.459 532.368 1488.826 5.68 0.000 1.000 0.333 4.238 8677.487 300.000 9.295 7 + 810000 81000.00 932.535 449.945 1382.480 6.96 0.000 1.000 0.182 4.218 8460.439 300.000 10.654 7 + 820000 82000.00 1087.929 564.570 1652.499 7.15 0.000 1.000 0.258 4.307 9870.251 300.000 9.355 7 + 830000 83000.00 993.836 631.221 1625.057 8.86 0.000 1.000 0.167 4.598 9016.595 300.000 11.316 7 + 840000 84000.00 1115.389 633.615 1749.004 9.97 0.071 0.667 0.136 2.329 10119.390 300.000 13.602 7 + 850000 85000.00 1465.214 551.090 2016.304 7.88 0.071 0.667 0.152 0.752 13293.182 300.000 12.194 7 + 860000 86000.00 1003.989 556.487 1560.476 8.69 0.000 1.000 0.152 5.057 9108.710 300.000 11.652 7 + 870000 87000.00 1103.240 625.213 1728.452 10.31 0.000 1.000 0.136 2.749 10009.159 300.000 13.283 7 + 880000 88000.00 961.057 624.327 1585.384 6.61 0.000 1.000 0.258 3.160 8719.205 300.000 8.825 7 + 890000 89000.00 891.788 674.056 1565.843 7.58 0.071 0.800 0.245 4.253 8090.760 300.000 9.369 7 + 900000 90000.00 1081.040 401.393 1482.433 6.40 0.071 0.667 0.182 3.238 9807.754 300.000 8.861 7 + 910000 91000.00 1001.937 560.221 1562.158 7.51 0.000 NaN NaN 3.155 9090.093 300.000 9.671 7 + 920000 92000.00 861.017 600.335 1461.352 5.54 0.000 NaN NaN 4.157 7811.590 300.000 9.483 7 + 930000 93000.00 966.183 688.969 1655.152 5.94 0.000 1.000 0.307 5.604 8765.709 300.000 7.749 7 + 940000 94000.00 975.496 557.047 1532.543 8.73 0.000 1.000 0.136 3.976 8850.200 300.000 11.204 7 + 950000 95000.00 924.207 666.841 1591.048 9.61 0.000 NaN NaN 3.520 8384.880 300.000 12.302 7 + 960000 96000.00 1037.910 587.810 1625.720 7.24 0.143 0.714 0.169 3.170 9416.455 300.000 10.147 7 + 970000 97000.00 1199.307 469.590 1668.897 9.57 0.000 NaN NaN 5.835 10880.733 300.000 12.600 7 + 980000 98000.00 1014.361 738.072 1752.433 7.61 0.071 0.500 0.136 3.909 9202.810 300.000 9.388 7 + 990000 99000.00 1162.913 596.107 1759.021 6.14 0.000 1.000 0.182 8.051 10550.552 300.000 9.419 7 + 1000000 100000.00 1158.798 376.611 1535.409 7.74 0.000 1.000 0.136 5.323 10513.214 300.000 9.818 7 diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD000.cx b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD000.cx index a5b4bc5..f1725e9 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD000.cx and b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD000.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD001.cx b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD001.cx index f711575..cf79c08 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD001.cx and b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD001.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD002.cx b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD002.cx index 1ca4ff7..d814f3e 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD002.cx and b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD002.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD003.cx b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD003.cx index 583b686..32fb3c9 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD003.cx and b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD003.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD004.cx b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD004.cx index c031c31..bc96a17 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD004.cx and b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD004.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD005.cx b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD005.cx index aac14ac..426078b 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD005.cx and b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD005.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD006.cx b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD006.cx index 212d092..24a4e67 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD006.cx and b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD006.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD007.cx b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD007.cx index b5edea9..54fde9a 100644 Binary files a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD007.cx and b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro_MD007.cx differ diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/fort.2 b/examples/unres/new/microcanonical/VTS/ff_gab/fort.2 deleted file mode 100644 index 02faf97..0000000 --- a/examples/unres/new/microcanonical/VTS/ff_gab/fort.2 +++ /dev/null @@ -1,1190 +0,0 @@ -====================MD calculation start==================== -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 - acceleration/energy drift too large 15.030Momenta 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 - acceleration/energy drift too large 10.8419463548504 - 13.0028622840329 split increased to 2 itime 34735 - itsplit 1 -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 -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 - acceleration/energy drift too large 10.4510216742182 - 33.6134182993920 split increased to 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 zerMomenta zeroed out, time Momenta zerMomenta zeroed out, time 11899.90 -Velocities reset to random values, time 11999.90 -Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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 -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 - acceleration/energy drift too large 10.7392559950983 - 18.8763756991492 split increased to 2 itime 231267 - itsplit 1 -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 - acceleration/energy drift too large 16.8385519363776 - 23.8103553668110 split increased to 2 itime 281760 - itsplit 1 -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 - acceleration/energy drift too large 10.8763026044751 - 13.8419707872511 split increased to 2 itime 342553 - itsplit 1 -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 - acceleration/energy drift too large 14.2514662479387 - 19.9974723546334 split increased to 2 itime 439651 - itsplit 1 -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 -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 -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 - acceleration/energy drift too large 5.88578703999204 - 10.5295730963670 split increased to 2 itime 539255 - itsplit 1 -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 -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 - acceleration/energy drift too large 5.74118683160867 - 11.4988462379421 split increased to 2 itime 567593 - itsplit 1 -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 -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 - acceleration/energy drift too large 11.4247690173388 - 14.2412343120624 split increased to 2 itime 649964 - itsplit 1 -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 - acceleration/energy drift too large 15.1333986044294 - 20.7881572994164 split increased to 2 itime 661122 - itsplit 1 -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 -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 - acceleration/energy drift too large 6.93225730799773 - 15.9216311969012 split increased to 2 itime 682721 - itsplit 1 -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 -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 - acceleration/energy drift too large 10.5618881829441 - 10.2712383412949 split increased to 2 itime 713466 - itsplit 1 -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 - acceleration/energy drift too large 6.13569716502020 - 13.4878161765984 split increased to 2 itime 759848 - itsplit 1 -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 -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 - acceleration/energy drift too large 10.3879357431735 - 12.5183801324118 split increased to 2 itime 864636 - itsplit 1 -Momenta zeroed out, time 86499.90 -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 - acceleration/energy drift too large 9.06007402796256 - 11.3587332805837 split increased to 2 itime 890425 - itsplit 1 -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 - acceleration/energy drift too large 7.52281367786442 - 22.7186482742590 split increased to 2 itime 901855 - itsplit 1 -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 -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: 7.81250E-03 - Energy & gradient evaluation: 3.15508E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.34906E+02 - - -============================ End of MD calculation =========================== -setup: 0.00000E+00 - MD steps: 3.28938E+02 - - -============================ End of MD calculation =========================== - 10.2724657242954 split increased to 2 itime Velocities reset to random values, time 98999.90 -Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Momenta zeroed out, time Momenta zeroed out,Velocities reset to randomMomenta 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: 3.90625E-03 - Energy & gradient evaluation: 3.10734E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.31125E+02 - - -============================ End of MD calculation =========================== -t, 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: 7.81250E-03 - Energy & gradient evaluation: 3.10289E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.30230E+02 - - -============================ End of MD calculation =========================== diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/unres.csh b/examples/unres/new/microcanonical/VTS/ff_gab/unres.csh index f8c2a4a..68f562a 100755 --- a/examples/unres/new/microcanonical/VTS/ff_gab/unres.csh +++ b/examples/unres/new/microcanonical/VTS/ff_gab/unres.csh @@ -6,8 +6,7 @@ setenv OUT1FILE YES #----------------------------------------------------------------------------- setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe #----------------------------------------------------------------------------- -setenv UNRES_ROOT /users/adam/unres/ -setenv DD $UNRES_ROOT/PARAM +setenv DD /users/aks255/newUNRES/unres/PARAM setenv BONDPAR $DD/bond.parm setenv THETPAR $DD/thetaml.5parm setenv ROTPAR $DD/scgauss.parm @@ -16,7 +15,8 @@ setenv TORDPAR $DD/torsion_double_631Gdp.parm setenv ELEPAR $DD/electr_631Gdp.parm setenv SIDEPAR $DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 -setenv SCCORPAR $DD/rotcorr_AM1.parm +#setenv SCCORPAR $DD/rotcorr_AM1.parm +setenv SCCORPAR $DD/sccor_pdb_shelly.dat setenv SCPPAR $DD/scp.parm setenv PATTERN $DD/patterns.cart #-----------------------------------------------------------------------------