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 &
+++ /dev/null
---------------------------------------------------------------------------------
- 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
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-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
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-Momenta zeroed out, time 59399.90
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-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
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-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
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-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
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-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
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-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
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-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
- 100000.000001333 32.5689843500475 -24.7063624228651
- 7.86262192718240 300.000000000000
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+ 3812.85342674917 300.000000000000
0.00000E+00 0.00000E+00 0.00000E+00
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- -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
- -0.36917E+00 -0.35566E-01 -0.41539E-01
- -0.17320E-01 -0.17099E+00 0.69206E-01
- 0.10989E+00 0.16130E+00 -0.10253E+00
- -0.46355E-01 -0.28837E-01 0.85130E-01
- -0.13440E+00 0.30703E+00 -0.30542E-01
- 0.19607E+00 -0.28227E+00 -0.49325E-01
- 0.19746E-01 0.70927E-01 -0.63641E-01
- 0.52108E-02 -0.21548E+00 0.10868E-01
- -0.15782E+00 0.12738E+00 -0.18665E-01
- 0.14783E+00 0.10248E+00 0.12219E-01
- -0.15077E+00 -0.63653E-01 0.13498E+00
- 0.91612E-01 0.21047E+00 0.33202E-01
+ -0.28287E+00 0.12620E+01 -0.84755E+00
+ -0.79436E+00 0.13794E+01 0.27060E+00
+ -0.15268E+01 -0.21810E+01 -0.23297E+00
+ 0.37289E+01 0.14143E+01 0.43467E-02
+ -0.35470E+01 -0.17542E+01 0.14071E+00
+ 0.11919E+01 0.70447E-01 -0.10011E+00
+ -0.30517E+00 0.12337E+01 -0.11972E+01
+ -0.26839E+00 -0.15233E+01 0.99370E+00
+ 0.62602E+00 0.18650E+01 0.59165E+00
+ -0.65074E+00 -0.17051E+01 -0.17248E+00
+ -0.33398E+00 0.20857E+01 0.71056E+00
+ 0.49028E+00 -0.21999E+00 -0.86985E+00
+ -0.89351E+00 -0.27157E+01 0.22492E+00
+ 0.22584E+01 0.37896E+01 -0.10341E+01
+ -0.11391E+01 -0.27639E+01 0.76458E+00
+ -0.15086E+00 -0.28459E+00 -0.23734E-01
+ -0.43541E+00 0.18339E+01 0.22373E+01
+ 0.52960E-01 -0.24041E+01 -0.23587E+01
+ 0.40331E+01 -0.53801E+00 -0.85528E+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
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- Start reading THETA_PDB
- End reading THETA_PDB
-====================MD calculation start====================
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-Momenta zeroed out, time 51099.90
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-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
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-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
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-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 ===========================
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 &
+++ /dev/null
---------------------------------------------------------------------------------
- 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
- 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
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+ 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
+++ /dev/null
-====================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
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-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 ===========================
#-----------------------------------------------------------------------------
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
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
#-----------------------------------------------------------------------------
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 &
********************************************************************************
### 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
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 =============================
maximum acceleration 4.85027E+00
-Momenta zeroed out, time 99.90
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-Velocities reset to random values, time 999.90
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-Velocities reset to random values, time 1999.90
-Momenta zeroed out, time 1999.90
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-Velocities reset to random values, time 2999.90
-Momenta zeroed out, time 2999.90
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-Momenta zeroed out, time 3899.90
-Velocities reset to random values, time 3999.90
-Momenta zeroed out, time 3999.90
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-Velocities reset to random values, time 4999.90
-Momenta zeroed out, time 4999.90
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-Momenta zeroed out, time 5199.90
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-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
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-Momenta zeroed out, time 6899.90
-Velocities reset to random values, time 6999.90
-Momenta zeroed out, time 6999.90
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-Velocities reset to random values, time 7999.90
-Momenta zeroed out, time 7999.90
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-Momenta zeroed out, time 8199.90
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-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
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-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
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-Velocities reset to random values, time 10999.90
-Momenta zeroed out, time 10999.90
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-Velocities reset to random values, time 11999.90
-Momenta zeroed out, time 11999.90
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-Momenta zeroed out, time 12199.90
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-Velocities reset to random values, time 12999.90
-Momenta zeroed out, time 12999.90
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-Velocities reset to random values, time 13999.90
-Momenta zeroed out, time 13999.90
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-Velocities reset to random values, time 14999.90
-Momenta zeroed out, time 14999.90
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-Velocities reset to random values, time 15999.90
-Momenta zeroed out, time 15999.90
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-Velocities reset to random values, time 16999.90
-Momenta zeroed out, time 16999.90
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-Velocities reset to random values, time 17999.90
-Momenta zeroed out, time 17999.90
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-Velocities reset to random values, time 18999.90
-Momenta zeroed out, time 18999.90
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-Velocities reset to random values, time 19999.90
-Momenta zeroed out, time 19999.90
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-Velocities reset to random values, time 20999.90
-Momenta zeroed out, time 20999.90
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-Velocities reset to random values, time 21999.90
-Momenta zeroed out, time 21999.90
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-Velocities reset to random values, time 22999.90
-Momenta zeroed out, time 22999.90
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-Velocities reset to random values, time 23999.90
-Momenta zeroed out, time 23999.90
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-Velocities reset to random values, time 24999.90
-Momenta zeroed out, time 24999.90
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-Velocities reset to random values, time 25999.90
-Momenta zeroed out, time 25999.90
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-Velocities reset to random values, time 26999.90
-Momenta zeroed out, time 26999.90
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-Velocities reset to random values, time 27999.90
-Momenta zeroed out, time 27999.90
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-Velocities reset to random values, time 28999.90
-Momenta zeroed out, time 28999.90
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-Velocities reset to random values, time 29999.90
-Momenta zeroed out, time 29999.90
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-Velocities reset to random values, time 30999.90
-Momenta zeroed out, time 30999.90
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-Velocities reset to random values, time 31999.90
-Momenta zeroed out, time 31999.90
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-Velocities reset to random values, time 32999.90
-Momenta zeroed out, time 32999.90
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-Velocities reset to random values, time 33999.90
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-Velocities reset to random values, time 34999.90
-Momenta zeroed out, time 34999.90
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-Velocities reset to random values, time 35999.90
-Momenta zeroed out, time 35999.90
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-Velocities reset to random values, time 36999.90
-Momenta zeroed out, time 36999.90
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-Velocities reset to random values, time 37999.90
-Momenta zeroed out, time 37999.90
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-Velocities reset to random values, time 38999.90
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-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
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+ 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
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 ===========================
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 &
+++ /dev/null
---------------------------------------------------------------------------------
- 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
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+++ /dev/null
-====================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 ===========================
#-----------------------------------------------------------------------------
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
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
#-----------------------------------------------------------------------------
projects / unres.git / commitdiff