+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1fsd_CASP5.inp
- Output file : 1fsd_CASP5.out_GB026
-
- Sidechain potential file : /users/adam/UNRES/PARAM/scinter_GB.parm
- SCp potential file : /users/adam/UNRES/PARAM/scp.parm
- Electrostatic potential file : /users/adam/UNRES/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/adam/UNRES/PARAM/fourier_opt.parm.1igd_iter7n_c
- Torsional parameter file : /users/adam/UNRES/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/adam/UNRES/PARAM/torsion_double_631Gdp.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
---------------------------------------------------------------------------------
- ### LAST MODIFIED 7/31/03 10:23PM by czarek
- ++++ Compile info ++++
- Version 2.0 build 1566
- compiled Thu Aug 28 03:23:43 2003
- compiled by czarek@scheraga2
- OS name: Linux
- OS release: 2.4.20-18.7smp
- OS version: #1 SMP Thu May 29 07:49:23 EDT 2003
- flags:
- INSTALL_DIR = /usr/local/mpich-1.2.0
- FC= pgf90
- OPT = -fast -pc 64 -tp p6 \
- -Minline=name:scalar2,scalar,transpose2,matvec2...
- OPT1 = -C -g -fast -pc 64 -tp p6
- FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
- FFLAGS1 = -c ${OPT1} -I$(INSTALL_DIR)/include
- BIN = ${HOME}/UNRES/NEW/bin/unres_pgf90.exe
- LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich
- CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI
- ARCH = LINUX
- PP = /lib/cpp -P
- objectCSA = unres_CSA.o arcos.o cartprint.o cha...
- ++++ End of compile info ++++
- ntortyp 3
-
-Potential is GB , exponents are 6 12
-Random seed: -44865. -44865
- MPI: node= 26 iseed(4)= 0 0 -18
- -31706
- ran_num 0.7329905033111572
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 60.0
-
-********************************************************************************
- Options in energy minimization:
-********************************************************************************
-MaxMin: 2000 MaxFun: 5000 TolF: 1.00000E-02 RTolF: 1.00000E-04
- NCONF_IN 0
-Weights of energy terms:
- Wsc: 1.000 Wscp: 1.549 Welec: 0.200 Wel_loc 1.511 Wstrain: 1.000
-
- Wtor: 1.705 Wtor_d: 1.244 Wang: 1.006 Wscloc: 0.068 Wcorr: 0.916
-
- Wcorr5: 0.006 Wcorr6: 0.023 Wturn3: 2.008 Wturn4: 0.053 Wturn6: 0.053
-
-
-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
- ns= 0 iss:
-Boundaries in phi angle sampling:
-D 1 -180.0 180.0
-GLN 2 -180.0 180.0
-GLN 3 -180.0 180.0
-TYR 4 -180.0 180.0
-THR 5 -180.0 180.0
-ALA 6 -180.0 180.0
-LYS 7 -180.0 180.0
-ILE 8 -180.0 180.0
-LYS 9 -180.0 180.0
-GLY 10 -180.0 180.0
-ARG 11 -180.0 180.0
-THR 12 -180.0 180.0
-PHE 13 -180.0 180.0
-ARG 14 -180.0 180.0
-ASN 15 -180.0 180.0
-GLU 16 -180.0 180.0
-LYS 17 -180.0 180.0
-GLU 18 -180.0 180.0
-LEU 19 -180.0 180.0
-ARG 20 -180.0 180.0
-ASP 21 -180.0 180.0
-PHE 22 -180.0 180.0
-ILE 23 -180.0 180.0
-GLU 24 -180.0 180.0
-LYS 25 -180.0 180.0
-PHE 26 -180.0 180.0
-LYS 27 -180.0 180.0
-GLY 28 -180.0 180.0
-ARG 29 -180.0 180.0
-D 30 -180.0 180.0
- NZ_START= 2 NZ_END= 29
- IZ_SC= 0
-
-Geometry of the virtual chain.
- Res Theta Phi Dsc Alpha Omega
-D 1 0.000 0.000 0.000 0.000 0.000
-GLN 2 0.000 0.000 2.240 0.000 0.000
-GLN 3 0.000 0.000 2.240 0.000 0.000
-TYR 4 0.000 0.000 2.484 0.000 0.000
-THR 5 0.000 0.000 1.393 0.000 0.000
-ALA 6 0.000 0.000 0.743 0.000 0.000
-LYS 7 0.000 0.000 2.541 0.000 0.000
-ILE 8 0.000 0.000 1.776 0.000 0.000
-LYS 9 0.000 0.000 2.541 0.000 0.000
-GLY 10 0.000 0.000 0.000 0.000 0.000
-ARG 11 0.000 0.000 3.020 0.000 0.000
-THR 12 0.000 0.000 1.393 0.000 0.000
-PHE 13 0.000 0.000 2.299 0.000 0.000
-ARG 14 0.000 0.000 3.020 0.000 0.000
-ASN 15 0.000 0.000 1.684 0.000 0.000
-GLU 16 0.000 0.000 2.254 0.000 0.000
-LYS 17 0.000 0.000 2.541 0.000 0.000
-GLU 18 0.000 0.000 2.254 0.000 0.000
-LEU 19 0.000 0.000 1.939 0.000 0.000
-ARG 20 0.000 0.000 3.020 0.000 0.000
-ASP 21 0.000 0.000 1.709 0.000 0.000
-PHE 22 0.000 0.000 2.299 0.000 0.000
-ILE 23 0.000 0.000 1.776 0.000 0.000
-GLU 24 0.000 0.000 2.254 0.000 0.000
-LYS 25 0.000 0.000 2.541 0.000 0.000
-PHE 26 0.000 0.000 2.299 0.000 0.000
-LYS 27 0.000 0.000 2.541 0.000 0.000
-GLY 28 0.000 0.000 0.000 0.000 0.000
-ARG 29 0.000 0.000 3.020 0.000 0.000
-D 30 0.000 0.000 0.000 0.000 0.000
-CSA calculations calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
-Waiting for 1.3277 sec
-Waiting for 0.0003 sec
-Waiting for 0.0392 sec
-Waiting for 1.2193 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 24
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 1.84229E+03
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.19681E+02
-Waiting for 0.0694 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.22800E+06
-Waiting for 0.0381 sec
-Waiting for 0.0386 sec
-Waiting for 0.0381 sec
-Waiting for 0.0384 sec
-Waiting for 0.0003 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 27 16 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.56531E+17
-Waiting for 0.0378 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 5 27 8 26 18 29
- #OVERLAPing all corrected after 7 random generation
-#OVERLAP evdw after 1.55081E+26
-Waiting for 0.0669 sec
-Waiting for 0.0386 sec
-Waiting for 0.0374 sec
-Waiting for 0.0392 sec
-Waiting for 0.0685 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 15 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.46673E+14
-Waiting for 0.0378 sec
-Waiting for 0.0686 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.57038E+01
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.02562E+04
-Waiting for 0.0380 sec
-Waiting for 0.0440 sec
-Waiting for 0.0380 sec
-Waiting for 0.0393 sec
-Waiting for 0.0388 sec
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 12 18
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.58778E+05
-Waiting for 0.0713 sec
-Waiting for 0.0758 sec
-Waiting for 0.0405 sec
-Waiting for 0.0698 sec
-Waiting for 0.0382 sec
-Waiting for 0.1013 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.15964E+03
-Waiting for 0.0003 sec
-Waiting for 0.0466 sec
-Waiting for 0.0003 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.18256E+11
-Waiting for 0.0406 sec
-Waiting for 0.0391 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 3 26 4 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.08297E+13
-Waiting for 0.0487 sec
-Waiting for 0.0667 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 5.70861E+28
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.70861E+28
-Waiting for 0.0380 sec
-Waiting for 0.0452 sec
-Waiting for 0.0383 sec
-Waiting for 0.0379 sec
-Waiting for 0.0387 sec
-Waiting for 0.5391 sec
-Waiting for 0.0002 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 8
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.85541E+20
-Waiting for 0.0385 sec
-Waiting for 0.0382 sec
-Waiting for 0.0383 sec
-Waiting for 0.0390 sec
-Waiting for 0.0711 sec
-Waiting for 0.0514 sec
-Waiting for 0.0558 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.16211E+06
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 14
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.90243E+09
-Waiting for 0.0387 sec
-Waiting for 0.0384 sec
-Waiting for 0.0404 sec
-Waiting for 0.0208 sec
-Waiting for 0.0390 sec
-Waiting for 0.0379 sec
-Waiting for 0.0399 sec
-Waiting for 0.0381 sec
-Waiting for 0.0390 sec
-Waiting for 0.0389 sec
-Waiting for 0.0384 sec
-Waiting for 0.0384 sec
-Waiting for 0.0378 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 3 17 4 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.62432E+14
-Waiting for 0.0386 sec
-Waiting for 0.0375 sec
-Waiting for 0.0374 sec
-Waiting for 0.0392 sec
-Waiting for 0.0376 sec
-Waiting for 0.0382 sec
-Waiting for 0.0393 sec
-Waiting for 0.0376 sec
-Waiting for 0.0378 sec
-Waiting for 0.0380 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 23
- #OVERLAPing all corrected after 12 random generation
-#OVERLAP evdw after 1.10216E+15
-Waiting for 0.0390 sec
-Waiting for 0.0381 sec
-Waiting for 0.0376 sec
-Waiting for 1.3810 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 13 7 25
- #OVERLAPing all corrected after 8 random generation
-#OVERLAP evdw after 8.91615E+28
-Waiting for 0.0003 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.77542E+04
-Waiting for 0.0567 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 29 7 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.91049E+09
-Waiting for 0.0378 sec
-Waiting for 0.0670 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 12
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.31901E+07
-Waiting for 0.0382 sec
-Waiting for 0.0881 sec
-Waiting for 0.0002 sec
-Waiting for 0.0387 sec
-Waiting for 0.0379 sec
-Waiting for 0.0383 sec
-Waiting for 0.0489 sec
-Waiting for 0.0381 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 23 17 20
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.52538E+03
-Waiting for 0.0383 sec
-Waiting for 0.0378 sec
-Waiting for 0.0381 sec
-Waiting for 0.0391 sec
-Waiting for 0.0393 sec
-Waiting for 0.0383 sec
-Waiting for 0.0377 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.20582E+18
-Waiting for 0.0390 sec
-Waiting for 1.1190 sec
-Waiting for 0.0002 sec
-Waiting for 0.0475 sec
-Waiting for 0.0374 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 18 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.38733E+14
-Waiting for 0.0003 sec
-Waiting for 0.0375 sec
-Waiting for 0.0384 sec
-Waiting for 0.0384 sec
-Waiting for 0.0405 sec
-Waiting for 0.0583 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 7
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.86759E+05
-Waiting for 0.0382 sec
-Waiting for 0.0377 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.36261E+07
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.17038E+07
-Waiting for 0.0375 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.49051E+11
-Waiting for 1.7490 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.14646E+13
-Waiting for 0.0003 sec
-Waiting for 0.0728 sec
-Waiting for 0.0383 sec
-Waiting for 0.0003 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.00290E+05
-Waiting for 0.0576 sec
-Waiting for 0.0374 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 21
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.95152E+08
-Waiting for 0.0377 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.70847E+02
-Waiting for 0.0386 sec
-Waiting for 1.7275 sec
-Waiting for 0.0002 sec
-Waiting for 0.0377 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 17
- #OVERLAPing all corrected after 603 random generation
-#OVERLAP evdw after 8.56629E+25
-Waiting for 0.0108 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 23
- #OVERLAPing all corrected after 13 random generation
-#OVERLAP evdw after 7.85361E+15
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 9
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.70664E+08
-Waiting for 0.0166 sec
-Waiting for 0.0380 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.99135E+09
-Waiting for 0.0579 sec
-Waiting for 0.0558 sec
-Waiting for 0.9785 sec
-Waiting for 0.0151 sec
-Waiting for 0.0381 sec
-Waiting for 0.1165 sec
-Waiting for 0.0003 sec
-Waiting for 0.0377 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -3.40293E+01
-Waiting for 0.0712 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 7 20 11 24 13 19
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.34173E+20
-Waiting for 0.0375 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 25
- #OVERLAPing NOT all corrected 3
- 6 25 7
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0380 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 26
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 9.60278E+09
-Waiting for 0.0378 sec
-Waiting for 0.0469 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.50790E+07
-Waiting for 0.0381 sec
-Waiting for 0.0493 sec
-Waiting for 0.0418 sec
-Waiting for 0.0392 sec
-Waiting for 0.0489 sec
-Waiting for 0.0004 sec
-Waiting for 0.0603 sec
-Waiting for 0.0376 sec
-Waiting for 0.0381 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 4.11436E+24
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.11436E+24
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 24 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.53461E+02
-Waiting for 0.0482 sec
-Waiting for 0.0379 sec
-Waiting for 0.0940 sec
-Waiting for 0.0376 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.27522E+12
-Waiting for 0.0387 sec
-Waiting for 0.0378 sec
-Waiting for 0.0377 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 9
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -2.90737E+01
-Waiting for 0.2012 sec
-Waiting for 0.0002 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.32080E+10
-Waiting for 0.0393 sec
-Waiting for 0.0936 sec
-Waiting for 0.0525 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.62436E+06
-Waiting for 0.0482 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.34759E+06
-Waiting for 0.0390 sec
-Waiting for 0.0375 sec
-Waiting for 0.0381 sec
-Waiting for 0.0379 sec
-Waiting for 0.0388 sec
-Waiting for 0.0003 sec
-Waiting for 0.0377 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.36770E+09
-Waiting for 0.0375 sec
-Waiting for 1.3071 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 23 9 20
- #OVERLAPing all corrected after 11 random generation
-#OVERLAP evdw after 3.43620E+14
-Waiting for 0.0003 sec
-Waiting for 0.0709 sec
-Waiting for 0.0389 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 16
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.17080E+09
-Waiting for 0.0387 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 8
- 2 22 4 24 5 25 6 26
- #OVERLAPing all corrected after 303 random generation
-#OVERLAP evdw after 9.72497E+23
-Waiting for 0.0386 sec
-Waiting for 0.0388 sec
-Waiting for 0.0374 sec
-Waiting for 0.0896 sec
-Waiting for 0.0002 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.51854E+12
-Waiting for 0.0389 sec
-Waiting for 0.0382 sec
-Waiting for 0.0381 sec
-Waiting for 1.2913 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 11
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.61098E+04
-Waiting for 0.0002 sec
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 24
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.25701E+04
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 28
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.60349E+09
-Waiting for 1.3075 sec
-Waiting for 0.0003 sec
-Waiting for 0.0392 sec
-Waiting for 0.0003 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.61140E+09
-Waiting for 0.0567 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 16 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.44114E+02
-Waiting for 0.0563 sec
-Waiting for 0.0388 sec
-Waiting for 0.0383 sec
-Waiting for 0.0388 sec
-Waiting for 0.0389 sec
-Waiting for 0.0391 sec
-Waiting for 0.0375 sec
-Waiting for 0.0374 sec
-Waiting for 0.0788 sec
-Waiting for 1.5060 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.43709E+12
-Waiting for 0.0425 sec
-Waiting for 0.0375 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 15 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.81650E+11
-Waiting for 1.4898 sec
-Waiting for 0.0002 sec
-#OVERLAP evdw > 1d10 3.60236E+28
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.60236E+28
-Waiting for 0.0379 sec
-Waiting for 0.0379 sec
-Waiting for 0.0487 sec
-Waiting for 0.0391 sec
-Waiting for 0.0384 sec
-Waiting for 0.0780 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.92133E+07
-Waiting for 0.0002 sec
-Waiting for 0.0073 sec
-Waiting for 0.0595 sec
-Waiting for 0.0375 sec
-Waiting for 0.0379 sec
-Waiting for 0.0381 sec
-Waiting for 0.0590 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 24 7 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.74286E+14
-Waiting for 0.0490 sec
-Waiting for 0.0654 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.22455E+06
-Waiting for 0.0375 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 12 26 13 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.86221E+11
-Waiting for 0.0526 sec
-Waiting for 0.0374 sec
-Waiting for 0.0375 sec
-Waiting for 0.0702 sec
-Waiting for 0.0640 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.20799E+04
-Waiting for 0.0390 sec
-Waiting for 0.0385 sec
-Waiting for 0.0376 sec
-Waiting for 0.0392 sec
-Waiting for 0.0382 sec
-Waiting for 0.0384 sec
-Waiting for 0.0387 sec
-Waiting for 0.0748 sec
-Waiting for 0.0610 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 8 random generation
-#OVERLAP evdw after 1.35587E+07
-Waiting for 0.0377 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.87954E+09
-Waiting for 0.0003 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.62668E+16
-Waiting for 0.0378 sec
-Waiting for 0.0375 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 17
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 3.63264E+13
-Waiting for 0.0380 sec
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.24358E+01
-Waiting for 0.0393 sec
-Waiting for 0.0383 sec
-Waiting for 0.0384 sec
-Waiting for 0.0380 sec
-Waiting for 0.0653 sec
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 12 random generation
-#OVERLAP evdw after 2.73846E+12
-Waiting for 0.0375 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 20 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.42080E+04
-Waiting for 0.0385 sec
-Waiting for 0.0374 sec
-Waiting for 0.0378 sec
-Waiting for 0.0392 sec
-Waiting for 0.0379 sec
-Waiting for 0.0744 sec
-Waiting for 0.0449 sec
-Waiting for 0.0386 sec
-Waiting for 0.1062 sec
-#OVERLAP evdw > 1d10 5.76433E+26
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.76433E+26
-Waiting for 0.0003 sec
-Waiting for 0.0388 sec
-Waiting for 0.0376 sec
-Waiting for 0.0566 sec
-Waiting for 0.0546 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.25949E+06
-Waiting for 1.2702 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.32119E+07
-Waiting for 0.0002 sec
-Waiting for 0.0388 sec
-Waiting for 0.0644 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 29
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after -5.30911E+01
-Waiting for 0.0455 sec
-Waiting for 0.0392 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 12
- #OVERLAPing all corrected after 5 random generation
-#OVERLAP evdw after 2.94233E+22
-Waiting for 0.0373 sec
-Waiting for 0.0719 sec
-Waiting for 0.0384 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 28
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.37836E+11
-Waiting for 0.0623 sec
-Waiting for 1.0230 sec
-Waiting for 0.0270 sec
-Waiting for 0.0376 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.07111E+13
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 14 9 25
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 3.23912E+06
-Waiting for 0.0380 sec
-Waiting for 0.0380 sec
-Waiting for 0.0436 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 2 27 16 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.24304E+02
-Waiting for 0.0673 sec
-Waiting for 0.0583 sec
-Waiting for 1.4070 sec
-Waiting for 0.0002 sec
-Waiting for 0.0410 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 18 11 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.09689E+19
-Waiting for 0.0380 sec
-Waiting for 0.0380 sec
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.84375E+08
-Waiting for 0.0378 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.32247E+12
-Waiting for 0.0754 sec
-Waiting for 0.0375 sec
-Waiting for 0.0389 sec
-Waiting for 0.0386 sec
-Waiting for 0.0375 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 6 25 7 27
- #OVERLAPing NOT all corrected 2
- 6 25
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 18 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.31145E+17
-Waiting for 2.7385 sec
-Waiting for 0.0391 sec
-Waiting for 0.0386 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 26 15 27
- #OVERLAPing all corrected after 38 random generation
-#OVERLAP evdw after 5.82186E+16
-Waiting for 0.0603 sec
-Waiting for 0.0384 sec
-Waiting for 0.0472 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.02265E+02
-Waiting for 0.0384 sec
-Waiting for 0.0392 sec
-Waiting for 0.0390 sec
-Waiting for 0.0003 sec
-Waiting for 0.0926 sec
-Waiting for 0.5142 sec
-Waiting for 0.0659 sec
-Waiting for 0.0727 sec
-Waiting for 0.0483 sec
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 12 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.22379E+13
-Waiting for 0.0387 sec
-Waiting for 0.0375 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 9 25 11 27
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 5.33984E+21
-Waiting for 0.0388 sec
-Waiting for 0.0721 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 7
- 4 17 23 9 20 12 29
- #OVERLAPing all corrected after 8 random generation
-#OVERLAP evdw after 9.71423E+17
-Waiting for 0.0401 sec
-#OVERLAP evdw > 1d10 1.36024E+28
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.36024E+28
-Waiting for 0.0386 sec
-Waiting for 0.0375 sec
-Waiting for 0.0385 sec
- End of minim, proc 26 time 3399.315381000000
-Processor 26 is finishing work.
- Total time 3435.714238000000 sec
projects / unres.git / blobdiff