+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1L2Y_micro.inp
- Output file : 1L2Y_micro.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: 0.01000 natural units
- 0.48900 fs
-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
-Microcanonical mode calculation
-
-============================== 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
-Initial geometry will be read in.
-
-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 1.684 102.356 -82.317
-LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685
-TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090
-ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666
-GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945
-TRP 7 3.800 84.466 51.434 2.605 152.178 38.024
-LEU 8 3.800 83.945 53.508 1.939 159.052 179.471
-LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090
-ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797
-GLY 11 3.800 94.602 67.604 0.000 0.000 0.000
-GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000
-PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163
-SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659
-SER 15 3.800 96.264 67.358 1.150 146.290 -130.305
-GLY 16 3.800 138.119 129.701 0.000 0.000 0.000
-ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747
-PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641
-PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.044
-PRO 20 3.800 106.349 -122.306 1.345 93.778 -102.374
-SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303
-D 22 3.800 108.718 92.113 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:
- 7.350442094070002E-018 -1.983088023295969E-017 2.245968417632500E-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 4.19395 0.15176 1.63022
-LEU( 3) 4.77894 -3.67174 0.00000 6.45470 -4.61120 -0.26262
-TYR( 4) 5.40376 -3.34701 3.73419 6.99608 -4.40943 5.31723
-ILE( 5) 1.60715 -3.20688 3.81267 0.66846 -2.00631 2.90072
-GLN( 6) 1.94839 -6.79081 2.59652 1.67496 -6.00460 0.51692
-TRP( 7) 4.28674 -7.18710 5.56554 6.06986 -8.42183 7.00843
-LEU( 8) 1.35234 -5.80840 7.54758 1.66208 -4.14953 8.50254
-LYS( 9) -0.53224 -8.86183 6.29662 0.02805 -9.25716 3.84989
-ASP( 10) 2.43549 -11.11658 7.03737 3.20275 -10.98938 5.51559
-GLY( 11) 2.18504 -10.72111 10.80843 2.18504 -10.72111 10.80843
-GLY( 12) 3.43786 -7.16826 11.30614 3.43786 -7.16826 11.30614
-PRO( 13) 6.99461 -6.28836 10.29851 6.42185 -5.11686 9.96902
-SER( 14) 8.57536 -7.97729 13.31326 8.31540 -7.39705 14.27151
-SER( 15) 7.65918 -11.53050 12.32568 6.78456 -11.09058 11.72234
-GLY( 16) 9.38152 -14.89751 11.95581 9.38152 -14.89751 11.95581
-ARG( 17) 10.03694 -14.62275 8.22286 7.37409 -13.20714 8.38321
-PRO( 18) 12.21420 -12.16088 6.31531 11.85460 -12.99540 5.32369
-PRO( 19) 10.48638 -8.77881 6.18806 11.49173 -8.46972 7.02636
-PRO( 20) 10.10763 -7.90895 2.50840 8.81244 -7.79183 2.85161
-SER( 21) 11.17729 -4.27813 2.17220 10.31507 -3.69519 2.66134
-D ( 22) 14.88269 -4.17086 1.33644 14.88269 -4.17086 1.33644
-
-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 1.684 102.356 -82.317
-LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685
-TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090
-ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666
-GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945
-TRP 7 3.800 84.466 51.434 2.605 152.178 38.024
-LEU 8 3.800 83.945 53.508 1.939 159.052 179.471
-LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090
-ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797
-GLY 11 3.800 94.602 67.604 0.000 180.000 180.000
-GLY 12 3.800 101.862 -72.814 0.000 180.000 180.000
-PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163
-SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659
-SER 15 3.800 96.264 67.358 1.150 146.290 -130.306
-GLY 16 3.800 138.119 129.701 0.000 180.000 180.000
-ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747
-PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641
-PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.045
-PRO 20 3.800 106.349 -122.306 1.345 93.777 -102.374
-SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303
-D 22 3.800 108.718 92.113 0.000 180.000 180.000
- Potential energy and its components
-
-Virtual-chain energies:
-
-EVDW= -4.436790E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching)
-EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.338619E+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= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -7.304754E+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= -5.145065E+01 (total)
-
-Initial:
- Kinetic energy 3.24616E+01
- potential energy -5.14506E+01
- total energy -1.89891E+01
-
- maximum acceleration 1.98994E-01
-
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 2.64738E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 2.96723E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 298.832031250000 sec
projects / unres.git / blobdiff