+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1L2Y_MD.inp
- Output file : 1L2Y_MD.out_GB000
-
- Sidechain potential file :
- /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
- p8g-sc
- SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
- Electrostatic potential file :
- /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file :
- /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
- Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm
- Bending parameter file :
- /users/pk376/unres-git/unres/PARAM/thetaml.5parm
- Rotamer parameter file :
- /users/pk376/unres-git/unres/PARAM/scgauss.parm
- Threading database :
- /users/pk376/unres-git/unres/PARAM/patterns.cart
---------------------------------------------------------------------------------
-********************************************************************************
-United-residue force field calculation - parallel job.
-********************************************************************************
- ### LAST MODIFIED 03/28/12 23:29 by czarek
- ++++ Compile info ++++
- Version 2.5 build 302
- compiled Mon Jul 23 17:42:12 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 ++++
-
-Potential is GB , exponents are 6 12
-
-Disulfide bridge parameters:
-S-S bridge energy: -5.50
-d0cm: 3.78 akcm: 15.10
-akth: 11.00 akct: 12.00
-v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
- MPI: node= 0 iseed(4)= 0 0 -46
- -45086
- ran_num 6.422640197456531E-013
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 960.0
- RESCALE_MODE 2
-Library routine used to diagonalize matrices.
-
-=========================== Parameters of the MD run ===========================
-
-The units are:
-positions: angstrom, time: 48.9 fs
-velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
-energy: kcal/mol, temperature: K
-
- Number of time steps: 1000000
- Initial time step of numerical integration: 0.20000 natural units
- 9.78000 fs
-A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
-Short-range force cutoff 2.00 lambda 0.30
-Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
-Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
- Maximum velocity threshold to reduce velocities: 20.00000
- Frequency of property output: 10000
- Frequency of coordinate output: 10000
-
-Langevin dynamics calculation with direct integration of Langevin equations
-
- Temperature: 300.00000
- Viscosity of the solvent: 0.89040
- Radius of solvent molecule: 1.40000
- Scaling factor of the friction forces: 0.02000
- Eta of the solvent in natural units: 49.27846
-
-Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites
-
- p 5.00 6.30764 6.13033
- CYS 5.00 6.30764 6.13033
- MET 6.20 7.49033 6.68037
- PHE 6.80 8.08167 6.93906
- ILE 6.20 7.49033 6.68037
- LEU 6.30 7.58888 6.72418
- VAL 5.80 7.09610 6.50220
- TRP 7.20 8.47589 7.10629
- TYR 6.90 8.18022 6.98124
- ALA 4.60 5.91342 5.93567
- GLY 3.80 5.12496 5.52580
- THR 5.60 6.89898 6.41125
- SER 4.80 6.11053 6.03378
- GLN 6.10 7.39177 6.63628
- ASN 5.70 6.99754 6.45688
- GLU 6.10 7.39177 6.63628
- ASP 5.60 6.89898 6.41125
- HIS 6.20 7.49033 6.68037
- ARG 6.80 8.08167 6.93906
- LYS 6.30 7.58888 6.72418
- PRO 5.60 6.89898 6.41125
-
-============================== 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:
- 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= -1.680592E+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
-
- acceleration/energy drift too large 5.53334427250612
- 14.0333749201923 split increased to 2 itime 691
- itsplit 1
- acceleration/energy drift too large 3.01926621757694
- 12.4435653655930 split increased to 2 itime 760
- itsplit 1
- acceleration/energy drift too large 6.99336597524701
- 40.0073284011889 split increased to 2 itime 858
- itsplit 1
- acceleration/energy drift too large 2.61411008309278
- 18.8713939712841 split increased to 2 itime 903
- itsplit 1
- acceleration/energy drift too large 5.25779594945681
- 33.9160029310141 split increased to 2 itime 1014
- itsplit 1
- acceleration/energy drift too large 10.2022012449163
- 37.0305314146081 split increased to 2 itime 1163
- itsplit 1
- acceleration/energy drift too large 2.31793673205906
- 11.4527183262993 split increased to 2 itime 1225
- itsplit 1
- acceleration/energy drift too large 3.24285407795580
- 18.2763716902980 split increased to 2 itime 1736
- itsplit 1
- acceleration/energy drift too large 6.92003143874492
- 16.2280569830541 split increased to 2 itime 1852
- itsplit 1
- acceleration/energy drift too large 2.78843633163088
- 11.1144283631456 split increased to 2 itime 1955
- itsplit 1
- acceleration/energy drift too large 3.34585378888907
- 15.6317112181760 split increased to 2 itime 1994
- itsplit 1
- acceleration/energy drift too large 3.35100158536561
- 10.4039895077980 split increased to 2 itime 2270
- itsplit 1
- acceleration/energy drift too large 3.81336548546242
- 11.0572402296664 split increased to 2 itime 2289
- itsplit 1
- acceleration/energy drift too large 7.36302894130634
- 24.4615067706451 split increased to 2 itime 3233
- itsplit 1
- acceleration/energy drift too large 7.23852326571972
- 11.4143733491347 split increased to 2 itime 3386
- itsplit 1
- acceleration/energy drift too large 5.30598268401108
- 11.4965425963762 split increased to 2 itime 3622
- itsplit 1
- acceleration/energy drift too large 4.33370446791498
- 17.2292209651819 split increased to 2 itime 3632
- itsplit 1
- acceleration/energy drift too large 4.37560081008054
- 11.9714610201356 split increased to 2 itime 3989
- itsplit 1
- acceleration/energy drift too large 2.98903915872598
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- acceleration/energy drift too large 3.49774381023371
- 21.3001721209115 split increased to 2 itime 932069
- itsplit 1
- acceleration/energy drift too large 3.17881468417621
- 10.3766724212571 split increased to 2 itime 932855
- itsplit 1
- acceleration/energy drift too large 10.5647329418149
- 47.0017876680999 split increased to 2 itime 933954
- itsplit 1
- acceleration/energy drift too large 2.40675908836518
- 10.3057643102416 split increased to 2 itime 933955
- itsplit 1
- acceleration/energy drift too large 6.62668012168393
- 45.9588034506534 split increased to 2 itime 934821
- itsplit 1
- acceleration/energy drift too large 6.43957350145344
- 19.4010132799943 split increased to 2 itime 935506
- itsplit 1
- acceleration/energy drift too large 5.71860500964154
- 16.5575288515181 split increased to 2 itime 937304
- itsplit 1
- acceleration/energy drift too large 7.23663671041621
- 14.3726061791374 split increased to 2 itime 937322
- itsplit 1
- acceleration/energy drift too large 4.23054110057630
- 10.2805460148185 split increased to 2 itime 939540
- itsplit 1
- acceleration/energy drift too large 6.26246102922956
- 37.2990197900776 split increased to 2 itime 941377
- itsplit 1
- acceleration/energy drift too large 6.13760307844570
- 15.9794829669390 split increased to 2 itime 941557
- itsplit 1
- acceleration/energy drift too large 2.65823343099662
- 13.3849610477891 split increased to 2 itime 941634
- itsplit 1
- acceleration/energy drift too large 2.05897227352542
- 10.9111227274114 split increased to 2 itime 941665
- itsplit 1
- acceleration/energy drift too large 3.88049698137017
- 10.9297790783641 split increased to 2 itime 942016
- itsplit 1
- acceleration/energy drift too large 4.28431368707399
- 23.4630579456613 split increased to 2 itime 942058
- itsplit 1
- acceleration/energy drift too large 2.75768396093618
- 10.2828625054991 split increased to 2 itime 942446
- itsplit 1
- acceleration/energy drift too large 2.71290209917851
- 10.1139330277582 split increased to 2 itime 945584
- itsplit 1
- acceleration/energy drift too large 5.63929655216255
- 16.9073292206884 split increased to 2 itime 945761
- itsplit 1
- acceleration/energy drift too large 5.21731183496987
- 27.8201446163954 split increased to 2 itime 945897
- itsplit 1
- acceleration/energy drift too large 2.26379692259353
- 10.1003254539823 split increased to 2 itime 947041
- itsplit 1
- acceleration/energy drift too large 2.23423667178090
- 10.1720256242983 split increased to 2 itime 947050
- itsplit 1
- acceleration/energy drift too large 6.21914302589276
- 14.8000550406884 split increased to 2 itime 947120
- itsplit 1
- acceleration/energy drift too large 3.29753546611968
- 10.5317450977789 split increased to 2 itime 950402
- itsplit 1
- acceleration/energy drift too large 5.19201785118253
- 36.8320449447814 split increased to 2 itime 950417
- itsplit 1
- acceleration/energy drift too large 3.79192960161155
- 10.1138807326648 split increased to 2 itime 950422
- itsplit 1
- acceleration/energy drift too large 3.14927657879197
- 11.5533751085467 split increased to 2 itime 950427
- itsplit 1
- acceleration/energy drift too large 3.76210237040068
- 15.6244060581021 split increased to 2 itime 951933
- itsplit 1
- acceleration/energy drift too large 4.89346687780957
- 15.5957565097781 split increased to 2 itime 952625
- itsplit 1
- acceleration/energy drift too large 3.65817680294836
- 19.6956910051903 split increased to 2 itime 952777
- itsplit 1
- acceleration/energy drift too large 6.10750801604981
- 16.6293328591927 split increased to 2 itime 952890
- itsplit 1
- acceleration/energy drift too large 3.84343709096945
- 17.2109335098699 split increased to 2 itime 954364
- itsplit 1
- acceleration/energy drift too large 2.70376413273304
- 10.3652566278844 split increased to 2 itime 955263
- itsplit 1
- acceleration/energy drift too large 3.83717174956343
- 10.7143380873027 split increased to 2 itime 955304
- itsplit 1
- acceleration/energy drift too large 2.26755485585266
- 10.8293687827481 split increased to 2 itime 955311
- itsplit 1
- acceleration/energy drift too large 6.95548979273794
- 16.8105524732651 split increased to 2 itime 955874
- itsplit 1
- acceleration/energy drift too large 9.25661398300905
- 43.9325246941520 split increased to 2 itime 956668
- itsplit 1
- acceleration/energy drift too large 4.85003530967593
- 13.0994394949449 split increased to 2 itime 958025
- itsplit 1
- acceleration/energy drift too large 2.23143155224183
- 10.7318352896524 split increased to 2 itime 958026
- itsplit 1
- acceleration/energy drift too large 2.41672418814812
- 11.2664490551750 split increased to 2 itime 959864
- itsplit 1
- acceleration/energy drift too large 3.05321930702689
- 10.3809375734803 split increased to 2 itime 960260
- itsplit 1
- acceleration/energy drift too large 8.98443243944735
- 43.0859914465485 split increased to 2 itime 960330
- itsplit 1
- acceleration/energy drift too large 4.63110319075570
- 18.1405286804149 split increased to 2 itime 963229
- itsplit 1
- acceleration/energy drift too large 6.66671676356532
- 22.2024443477918 split increased to 2 itime 963703
- itsplit 1
- acceleration/energy drift too large 5.06008308404469
- 24.7462226734358 split increased to 2 itime 964867
- itsplit 1
- acceleration/energy drift too large 4.76658066628069
- 11.5686407255504 split increased to 2 itime 965116
- itsplit 1
- acceleration/energy drift too large 6.12968707899417
- 14.5692320712788 split increased to 2 itime 965254
- itsplit 1
- acceleration/energy drift too large 7.09195017570335
- 24.4486585277880 split increased to 2 itime 966437
- itsplit 1
- acceleration/energy drift too large 5.61464951526882
- 32.5547867032439 split increased to 2 itime 966581
- itsplit 1
- acceleration/energy drift too large 3.39708996421329
- 10.9914794895934 split increased to 2 itime 969847
- itsplit 1
- acceleration/energy drift too large 3.68846137633974
- 11.0730744879604 split increased to 2 itime 969898
- itsplit 1
- acceleration/energy drift too large 1.90423023473038
- 10.9194748620188 split increased to 2 itime 969942
- itsplit 1
- acceleration/energy drift too large 2.73713080821078
- 11.0171181735411 split increased to 2 itime 969987
- itsplit 1
- acceleration/energy drift too large 2.81259226942623
- 11.4065900472226 split increased to 2 itime 969996
- itsplit 1
- acceleration/energy drift too large 4.73867666081667
- 18.0776162697588 split increased to 2 itime 970292
- itsplit 1
- acceleration/energy drift too large 3.51436466644628
- 13.2883998878812 split increased to 2 itime 970295
- itsplit 1
- acceleration/energy drift too large 3.40867642511960
- 11.2493364392307 split increased to 2 itime 970313
- itsplit 1
- acceleration/energy drift too large 2.92880493525295
- 11.0108560101918 split increased to 2 itime 970494
- itsplit 1
- acceleration/energy drift too large 3.05523698836872
- 12.1941718232799 split increased to 2 itime 970501
- itsplit 1
- acceleration/energy drift too large 3.60357161176681
- 11.1415300683023 split increased to 2 itime 970508
- itsplit 1
- acceleration/energy drift too large 4.52365722371801
- 10.4471707449250 split increased to 2 itime 970515
- itsplit 1
- acceleration/energy drift too large 6.57884695163983
- 24.2067828455252 split increased to 2 itime 970692
- itsplit 1
- acceleration/energy drift too large 6.70797038528302
- 29.7291873356049 split increased to 2 itime 970709
- itsplit 1
- acceleration/energy drift too large 5.25800419477508
- 14.1754048533426 split increased to 2 itime 971364
- itsplit 1
- acceleration/energy drift too large 5.44578370258092
- 11.5175802308023 split increased to 2 itime 972010
- itsplit 1
- acceleration/energy drift too large 6.52812732863437
- 11.3804193637843 split increased to 2 itime 972393
- itsplit 1
- acceleration/energy drift too large 6.14847449728934
- 36.1895565616727 split increased to 2 itime 973466
- itsplit 1
- acceleration/energy drift too large 3.67903868125630
- 14.7736896939687 split increased to 2 itime 974138
- itsplit 1
- acceleration/energy drift too large 2.85028139520032
- 11.8675712226183 split increased to 2 itime 974180
- itsplit 1
- acceleration/energy drift too large 5.47535739006355
- 19.1902803989828 split increased to 2 itime 975128
- itsplit 1
- acceleration/energy drift too large 2.32412443624487
- 12.7875149448808 split increased to 2 itime 975731
- itsplit 1
- acceleration/energy drift too large 3.48428383448174
- 11.1824486181054 split increased to 2 itime 976535
- itsplit 1
- acceleration/energy drift too large 5.98165921781052
- 14.8776444890492 split increased to 2 itime 977459
- itsplit 1
- acceleration/energy drift too large 3.85517529389511
- 10.1526611789920 split increased to 2 itime 979261
- itsplit 1
- acceleration/energy drift too large 9.01454236469507
- 27.1375657053852 split increased to 2 itime 979677
- itsplit 1
- acceleration/energy drift too large 5.24510245565200
- 13.3943351568228 split increased to 2 itime 979958
- itsplit 1
- acceleration/energy drift too large 2.40715254002950
- 16.3841718005069 split increased to 2 itime 983592
- itsplit 1
- acceleration/energy drift too large 3.00288669680510
- 19.1556242559903 split increased to 2 itime 984052
- itsplit 1
- acceleration/energy drift too large 9.48930981095274
- 21.1656403912469 split increased to 2 itime 984520
- itsplit 1
- acceleration/energy drift too large 4.72696768277236
- 13.3173169580896 split increased to 2 itime 984897
- itsplit 1
- acceleration/energy drift too large 5.92365937434052
- 40.2305027849092 split increased to 2 itime 985365
- itsplit 1
- acceleration/energy drift too large 15.2048479746033
- 91.6058315360149 split increased to 2 itime 985566
- itsplit 1
- acceleration/energy drift too large 3.26728403928987
- 18.1183594156918 split increased to 2 itime 986763
- itsplit 1
- acceleration/energy drift too large 2.52653617294802
- 12.4804585989620 split increased to 2 itime 988460
- itsplit 1
- acceleration/energy drift too large 8.45138167764666
- 37.3467534037684 split increased to 2 itime 988891
- itsplit 1
- acceleration/energy drift too large 5.63562004067085
- 14.5431897767931 split increased to 2 itime 989182
- itsplit 1
- acceleration/energy drift too large 2.26272700029862
- 14.5566674052688 split increased to 2 itime 989191
- itsplit 1
- acceleration/energy drift too large 7.30742294164982
- 16.9302200290616 split increased to 2 itime 990000
- itsplit 1
- acceleration/energy drift too large 9.70794692699452
- 44.3698359142259 split increased to 2 itime 990441
- itsplit 1
- acceleration/energy drift too large 4.48626451932829
- 13.8800364105763 split increased to 2 itime 991025
- itsplit 1
- acceleration/energy drift too large 4.57700468135434
- 10.1908070184490 split increased to 2 itime 991060
- itsplit 1
- acceleration/energy drift too large 4.85105881750206
- 11.2324114901099 split increased to 2 itime 991070
- itsplit 1
- acceleration/energy drift too large 4.16578074996824
- 10.0739188227877 split increased to 2 itime 991077
- itsplit 1
- acceleration/energy drift too large 4.81713883246598
- 15.9692305561881 split increased to 2 itime 991134
- itsplit 1
- acceleration/energy drift too large 4.25885087899889
- 20.5418200664395 split increased to 2 itime 991948
- itsplit 1
- acceleration/energy drift too large 4.48600391312312
- 14.9188028707810 split increased to 2 itime 991970
- itsplit 1
- acceleration/energy drift too large 8.03319242506169
- 24.0881046011112 split increased to 2 itime 992285
- itsplit 1
- acceleration/energy drift too large 3.08290677558195
- 12.7949864775884 split increased to 2 itime 992783
- itsplit 1
- acceleration/energy drift too large 9.25275884100284
- 21.4817645503669 split increased to 2 itime 992806
- itsplit 1
- acceleration/energy drift too large 4.36990330320023
- 11.7312878441455 split increased to 2 itime 992881
- itsplit 1
- acceleration/energy drift too large 3.81921461464124
- 21.3118181001291 split increased to 2 itime 993329
- itsplit 1
- acceleration/energy drift too large 5.94652973885705
- 22.5382076652320 split increased to 2 itime 993464
- itsplit 1
- acceleration/energy drift too large 12.3855869730416
- 68.0194215730173 split increased to 2 itime 994068
- itsplit 1
- acceleration/energy drift too large 5.41261602328006
- 10.1206655704759 split increased to 2 itime 994102
- itsplit 1
- acceleration/energy drift too large 10.1127595312257
- 64.2626533892509 split increased to 2 itime 994197
- itsplit 1
- acceleration/energy drift too large 5.80171427370408
- 13.6454412634390 split increased to 2 itime 994988
- itsplit 1
- acceleration/energy drift too large 5.58852065303078
- 11.3737264657111 split increased to 2 itime 996259
- itsplit 1
- acceleration/energy drift too large 6.59698027023623
- 34.9949616879112 split increased to 2 itime 997263
- itsplit 1
- acceleration/energy drift too large 3.99317829574637
- 14.7016787137828 split increased to 2 itime 997322
- itsplit 1
- acceleration/energy drift too large 4.50688928011690
- 23.0093476234979 split increased to 2 itime 997471
- itsplit 1
- acceleration/energy drift too large 5.58167724847710
- 27.5281523990072 split increased to 2 itime 997485
- itsplit 1
- acceleration/energy drift too large 3.74404136525639
- 26.8334233818698 split increased to 2 itime 997486
- itsplit 1
- acceleration/energy drift too large 4.10132398619029
- 12.3892089516366 split increased to 2 itime 997869
- itsplit 1
- acceleration/energy drift too large 1.73705221697775
- 10.0520615236982 split increased to 2 itime 997903
- itsplit 1
- acceleration/energy drift too large 8.30260722386201
- 18.6265718678973 split increased to 2 itime 998228
- itsplit 1
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 5.46875E-02
- Energy & gradient evaluation: 3.80621E+02
- Stochastic MD setup: 3.90625E-03
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.60289E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 461.593750000000 sec
projects / unres.git / blobdiff