+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1fsd_CASP5.inp
- Output file : 1fsd_CASP5.out_GB027
-
- 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= 27 iseed(4)= 0 0 -19
- -11035
- ran_num 0.6490265727043152
-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 1.3296 sec
-Waiting for 0.0007 sec
-Waiting for 0.0383 sec
-Waiting for 1.2165 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.06518E+06
-Waiting for 0.0529 sec
-Waiting for 0.0626 sec
-Waiting for 0.0384 sec
-Waiting for 0.0397 sec
-Waiting for 0.0389 sec
-Waiting for 0.0006 sec
-Waiting for 0.0389 sec
-Waiting for 0.0379 sec
-Waiting for 1.1154 sec
-Waiting for 0.0008 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 12 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.13577E+00
-Waiting for 0.0509 sec
-Waiting for 0.0393 sec
-Waiting for 0.0388 sec
-Waiting for 0.0816 sec
-Waiting for 0.0521 sec
-Waiting for 0.0004 sec
-Waiting for 0.0383 sec
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 3 22 5 13
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.77444E+03
-Waiting for 0.0394 sec
-Waiting for 0.0392 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.70648E+10
-Waiting for 0.0388 sec
-Waiting for 0.0007 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 15 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.44716E+06
-Waiting for 0.0382 sec
-Waiting for 0.0381 sec
-Waiting for 0.0398 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 11
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.71674E+16
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 3.06344E+21
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.06344E+21
-Waiting for 0.0385 sec
-Waiting for 0.0385 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 20 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.65866E+06
-Waiting for 0.0379 sec
-Waiting for 0.0825 sec
-Waiting for 0.0749 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.12755E+06
-Waiting for 0.0392 sec
-Waiting for 0.0389 sec
-Waiting for 0.7567 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.50812E+15
-Waiting for 0.0004 sec
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.54651E+32
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.54651E+32
-Waiting for 0.0380 sec
-Waiting for 0.0388 sec
-Waiting for 0.0695 sec
-Waiting for 0.0400 sec
-Waiting for 0.0385 sec
-Waiting for 0.0398 sec
-Waiting for 0.0303 sec
-Waiting for 0.0391 sec
-Waiting for 1.3406 sec
-Waiting for 0.0004 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.33632E+16
-Waiting for 0.0390 sec
-Waiting for 0.0388 sec
-Waiting for 0.0388 sec
-Waiting for 1.6892 sec
-#OVERLAP evdw > 1d10 5.97421E+25
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.97421E+25
-Waiting for 0.0443 sec
-Waiting for 0.0395 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 9 22 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.09241E+11
-Waiting for 0.0384 sec
-Waiting for 0.0870 sec
-Waiting for 0.8750 sec
-Waiting for 0.0317 sec
-Waiting for 0.0383 sec
-Waiting for 0.0392 sec
-Waiting for 0.0383 sec
-Waiting for 0.0006 sec
-Waiting for 0.0610 sec
-Waiting for 0.0389 sec
-Waiting for 0.0385 sec
-Waiting for 0.0382 sec
-Waiting for 0.0384 sec
-Waiting for 0.0390 sec
-Waiting for 0.0383 sec
-Waiting for 0.0398 sec
-Waiting for 0.0378 sec
-Waiting for 0.0393 sec
-Waiting for 0.0419 sec
-Waiting for 0.1861 sec
-Waiting for 0.0595 sec
-Waiting for 0.0270 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.41629E+08
-Waiting for 0.0378 sec
-Waiting for 0.0007 sec
-Waiting for 0.0391 sec
-Waiting for 0.0723 sec
-Waiting for 0.0532 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 14
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.07335E+11
-Waiting for 0.0548 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 4 17 5 13 7 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.67500E+08
-Waiting for 0.0383 sec
-Waiting for 0.0494 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 26
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 5.61113E+04
-Waiting for 0.0383 sec
-Waiting for 0.0668 sec
-Waiting for 0.0389 sec
-Waiting for 0.0391 sec
-Waiting for 0.0379 sec
-Waiting for 0.0396 sec
-Waiting for 0.0396 sec
-Waiting for 0.0396 sec
-Waiting for 0.1425 sec
-Waiting for 0.0386 sec
-Waiting for 0.0384 sec
-Waiting for 0.0394 sec
-Waiting for 0.0656 sec
-Waiting for 0.0396 sec
-Waiting for 0.0379 sec
-Waiting for 0.0476 sec
-Waiting for 0.0407 sec
-Waiting for 0.0508 sec
-Waiting for 0.3936 sec
-Waiting for 0.0007 sec
-Waiting for 0.0461 sec
-Waiting for 0.0446 sec
-Waiting for 0.0715 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 27
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 9.44628E+05
-Waiting for 0.0385 sec
-Waiting for 0.0387 sec
-Waiting for 0.0542 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 12 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.99784E+10
-Waiting for 0.0387 sec
-Waiting for 0.0394 sec
-Waiting for 0.0390 sec
-Waiting for 0.0392 sec
-Waiting for 0.0394 sec
-Waiting for 0.7365 sec
-Waiting for 0.0008 sec
-Waiting for 0.0393 sec
-Waiting for 0.0005 sec
-Waiting for 0.0377 sec
-Waiting for 0.0391 sec
-Waiting for 0.0388 sec
-Waiting for 0.0389 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 24
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.73549E+04
-Waiting for 0.6901 sec
-Waiting for 0.0006 sec
-Waiting for 0.0007 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.92098E+11
-Waiting for 0.0393 sec
-Waiting for 0.0397 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 2 27 4 10
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.52532E+02
-Waiting for 0.0382 sec
-Waiting for 0.0386 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 7 19 8 17 10
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.72438E+07
-Waiting for 0.0394 sec
-Waiting for 0.0395 sec
-Waiting for 0.0386 sec
-Waiting for 0.0383 sec
-Waiting for 0.0605 sec
-Waiting for 0.0388 sec
-Waiting for 0.0381 sec
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 15
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.62247E+07
-Waiting for 0.0395 sec
-Waiting for 0.0006 sec
-Waiting for 0.0386 sec
-Waiting for 0.0379 sec
-Waiting for 0.0765 sec
-Waiting for 0.0384 sec
-Waiting for 0.0395 sec
-Waiting for 0.0395 sec
-Waiting for 0.0400 sec
-Waiting for 0.7575 sec
-Waiting for 0.0384 sec
-Waiting for 0.0395 sec
-Waiting for 0.0628 sec
-Waiting for 0.0391 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.99349E+09
-Waiting for 0.0383 sec
-Waiting for 0.0593 sec
-Waiting for 0.0382 sec
-Waiting for 0.1846 sec
-Waiting for 0.0005 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 17
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.64085E+06
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.53142E+06
-Waiting for 0.0380 sec
-Waiting for 0.0385 sec
-Waiting for 0.0489 sec
-Waiting for 0.0438 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 27 7 29
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.27381E+08
-Waiting for 0.0007 sec
-Waiting for 0.8861 sec
-Waiting for 0.0366 sec
-Waiting for 0.0394 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 23
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 6.59959E+08
-Waiting for 0.0388 sec
-Waiting for 0.0384 sec
-Waiting for 0.0620 sec
-Waiting for 0.0368 sec
-Waiting for 0.0399 sec
-Waiting for 0.0380 sec
-Waiting for 0.0379 sec
-Waiting for 0.0379 sec
-Waiting for 0.0390 sec
-Waiting for 0.0395 sec
-Waiting for 0.0395 sec
-Waiting for 0.0394 sec
-Waiting for 0.0007 sec
-Waiting for 0.1144 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 23 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.67580E+06
-Waiting for 0.0007 sec
-Waiting for 0.0394 sec
-Waiting for 0.0389 sec
-Waiting for 0.0383 sec
-Waiting for 0.0748 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 8.95896E+24
-Waiting for 0.0383 sec
-Waiting for 0.0006 sec
-Waiting for 0.0394 sec
-Waiting for 0.0750 sec
-#OVERLAP evdw > 1d10 1.19821E+22
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.19821E+22
-Waiting for 0.0386 sec
-Waiting for 0.0398 sec
-Waiting for 0.0380 sec
-Waiting for 0.0385 sec
-Waiting for 0.0382 sec
-Waiting for 0.0007 sec
-Waiting for 0.0382 sec
-Waiting for 0.0382 sec
-Waiting for 0.0385 sec
-Waiting for 0.0384 sec
-Waiting for 0.0389 sec
-Waiting for 0.0618 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 9 25 11 27
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.95114E+12
-Waiting for 0.0382 sec
-Waiting for 0.0007 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.62733E+04
-Waiting for 0.0380 sec
-Waiting for 0.0446 sec
-Waiting for 0.0389 sec
-Waiting for 0.0395 sec
-Waiting for 0.0585 sec
-Waiting for 0.0393 sec
-Waiting for 0.0382 sec
-Waiting for 0.0384 sec
-Waiting for 0.1606 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 26
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.32255E+20
-Waiting for 0.0740 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 23
- #OVERLAPing all corrected after 8 random generation
-#OVERLAP evdw after 3.14121E+28
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 24 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -3.05462E+01
-Waiting for 0.0398 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 27 11 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.16021E+14
-Waiting for 0.5265 sec
-Waiting for 0.0395 sec
-Waiting for 0.0394 sec
-Waiting for 0.0006 sec
-Waiting for 0.0431 sec
-Waiting for 0.0387 sec
-Waiting for 0.0391 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 16
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -1.56870E+01
-Waiting for 0.0397 sec
-Waiting for 0.0007 sec
-Waiting for 0.0395 sec
-Waiting for 0.0394 sec
-Waiting for 0.0383 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.78954E+03
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.50794E+08
-Waiting for 0.0501 sec
-Waiting for 0.0822 sec
-Waiting for 0.0007 sec
-Waiting for 0.0395 sec
-Waiting for 0.0378 sec
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 12 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.36300E+02
-Waiting for 0.0397 sec
-Waiting for 0.0873 sec
-Waiting for 0.0007 sec
-Waiting for 0.0384 sec
-Waiting for 0.0078 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.85665E+10
-Waiting for 0.0555 sec
-Waiting for 0.6018 sec
-Waiting for 0.0383 sec
-Waiting for 0.0378 sec
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 25 8 13
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.67632E+07
-Waiting for 0.0383 sec
-Waiting for 0.0394 sec
-Waiting for 0.0384 sec
-Waiting for 0.0390 sec
-Waiting for 0.0383 sec
-Waiting for 0.0390 sec
-Waiting for 0.0388 sec
-Waiting for 0.0596 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.33331E+14
-Waiting for 0.0395 sec
-Waiting for 0.0395 sec
-Waiting for 0.0007 sec
-Waiting for 0.0393 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.72163E+06
-Waiting for 0.0380 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.40982E+10
-Waiting for 0.0383 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 27
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 5.74713E+08
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 2 27 9
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.45587E+16
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 12 26 13 25 14
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 1.11578E+09
-Waiting for 0.0399 sec
-Waiting for 0.0382 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.27196E+06
-Waiting for 0.0389 sec
-Waiting for 0.0386 sec
-Waiting for 0.0515 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 17
- #OVERLAPing all corrected after 5 random generation
-#OVERLAP evdw after 1.56763E+20
-Waiting for 0.0512 sec
-Waiting for 0.0624 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.32589E+25
-Waiting for 0.0390 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 6 13 7 14 15
- #OVERLAPing all corrected after 16 random generation
-#OVERLAP evdw after 1.72281E+23
-Waiting for 0.0384 sec
-Waiting for 0.0765 sec
-Waiting for 0.0490 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 3 20 6 27 7 28
- #OVERLAPing NOT all corrected 2
- 6 27
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0396 sec
-Waiting for 0.0393 sec
-Waiting for 1.7098 sec
-Waiting for 0.0167 sec
-Waiting for 0.0392 sec
-Waiting for 0.0397 sec
-Waiting for 0.0769 sec
-Waiting for 0.7601 sec
-Waiting for 0.0376 sec
-Waiting for 0.0391 sec
-Waiting for 0.0170 sec
-Waiting for 0.0394 sec
-Waiting for 1.2918 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 26
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.88960E+04
-Waiting for 0.0381 sec
-Waiting for 0.0385 sec
-Waiting for 0.0381 sec
-Waiting for 0.0380 sec
-Waiting for 0.0379 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 17
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.63405E+18
-Waiting for 0.0384 sec
-Waiting for 0.0392 sec
-Waiting for 0.0381 sec
-Waiting for 0.0582 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 24
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.38984E+12
-Waiting for 0.0384 sec
-Waiting for 1.4612 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 6 17 7 23 8
- #OVERLAPing NOT all corrected 2
- 6 17
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0008 sec
-Waiting for 0.0391 sec
-Waiting for 0.0004 sec
-Waiting for 0.0596 sec
-Waiting for 0.0385 sec
-Waiting for 0.0382 sec
-Waiting for 0.0389 sec
-Waiting for 0.0543 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 10 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.76581E+05
-Waiting for 0.0642 sec
-Waiting for 0.0486 sec
-Waiting for 0.0008 sec
-Waiting for 0.0389 sec
-Waiting for 0.0527 sec
-Waiting for 0.0381 sec
-Waiting for 0.5603 sec
-Waiting for 0.0006 sec
-Waiting for 0.0397 sec
-Waiting for 0.0398 sec
-Waiting for 0.0007 sec
-Waiting for 0.5243 sec
-Waiting for 0.0006 sec
-Waiting for 0.0452 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.98669E+10
-Waiting for 0.0553 sec
-Waiting for 0.0394 sec
-Waiting for 0.0380 sec
- End of minim, proc 27 time 3403.873495000000
-Processor 27 is finishing work.
- Total time 3435.702536000000 sec
projects / unres.git / blobdiff