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
+ /users/aks255/newUNRES/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
+ p8g-sc
+ 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/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm
+ /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/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
+ /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.parm
+ Bending parameter file :
+ /users/aks255/newUNRES/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/aks255/newUNRES/unres/PARAM/scgauss.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 62
- compiled Sun May 13 16:07:22 2012
- compiled by adam@matrix.chem.cornell.edu
+ Version 2.5 build 300
+ compiled Thu Jul 5 03:59:46 2012
+ compiled by aks255@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
+ 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
energy: kcal/mol, temperature: K
Number of time steps: 1000000
- Initial time step of numerical integration: 0.10000 natural units
- 4.89000 fs
+ Initial time step of numerical integration: 0.01000 natural units
+ 0.48900 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 acceleration threshold to reduce the time step/increase split number: 20.00000
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
+Microcanonical mode calculation
============================== End of MD run setup =============================
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
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
+GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 0.000 0.000
********************************************************************************
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
+ 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019
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
+ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
+LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
+TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
+ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
+GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
+TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
+LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
+LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
+ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
+GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
+GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
+PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
+SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
+SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
+GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
+ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
+PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
+PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
+PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
+SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
+D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
Geometry of the virtual chain.
Res d Theta Gamma Dsc Alpha Beta
D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 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
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 180.000 180.000
+GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 180.000 180.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 180.000 180.000
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)
+EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p)
+EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching)
+EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending)
+ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.006444E+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)
+ECORR4= -6.528803E+01 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)
+EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= 6.580750E-01 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)
+ETOT= 6.628097E+02 (total)
Initial:
- Kinetic energy 3.16218E+01
- potential energy 2.48280E+01
- total energy 5.64498E+01
+ Kinetic energy 3.07644E+01
+ potential energy 6.62810E+02
+ total energy 6.93574E+02
- maximum acceleration 7.07629E-01
+ maximum acceleration 8.66045E+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
- acceleration/energy drift too large 11.5210688476196
- 18.0306750683316 split increased to 2 itime 57117
+ acceleration/energy drift too large 6734279.41463274
+ 54738311078.4543 split increased to 2 itime 200118
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
+ acceleration/energy drift too large 24.4895369028038
+ 1.32821218845467 split increased to 2 itime 266081
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
+ acceleration/energy drift too large 44.4311917664969
+ 4.57319205143200 split increased to 2 itime 402601
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
+ acceleration/energy drift too large 28.7572428909513
+ 0.788936299146734 split increased to 2 itime 442590
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
+ acceleration/energy drift too large 20.2089764275842
+ 0.691673346201888 split increased to 2 itime 500270
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
+ acceleration/energy drift too large 88.4493437373067
+ 9.37101357246886 split increased to 2 itime 507636
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
+ acceleration/energy drift too large 21.6111228162178
+ 0.788433998481953 split increased to 2 itime 593794
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
+ acceleration/energy drift too large 45.1553522760112
+ 1.55936649601761 split increased to 2 itime 649983
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
+ acceleration/energy drift too large 20.6831475552737
+ 0.213878726179870 split increased to 2 itime 655014
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
+ acceleration/energy drift too large 26.2212647543526
+ 1.13468372407443 split increased to 2 itime 745766
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
+ acceleration/energy drift too large 21.7231442885384
+ 0.800053830161955 split increased to 2 itime 753149
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
+ acceleration/energy drift too large 20.2313659174623
+ 0.170161192756919 split increased to 2 itime 786929
+ itsplit 1
+ acceleration/energy drift too large 46.0826648400908
+ 1.73113689064057 split increased to 2 itime 843183
+ itsplit 1
+ acceleration/energy drift too large 59.0640848256989
+ 7.53088041329393 split increased to 2 itime 897348
+ itsplit 1
+ acceleration/energy drift too large 21.0228612878638
+ 1.14611488476855 split increased to 2 itime 922019
+ itsplit 1
+ acceleration/energy drift too large 26.5185743531151
+ 1.60871726136454 split increased to 2 itime 979841
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
+ Energy & gradient evaluation: 3.50645E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 3.22336E+02
+ MD steps: 3.79141E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 328.765625000000 sec
+ Total wall clock time 384.445312500000 sec
projects / unres.git / blobdiff