+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1fsd_CASP5.inp
- Output file : 1fsd_CASP5.out_GB005
-
- 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= 5 iseed(4)= 0 0 -4
- -7045
- ran_num 0.4962334334850311
-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 1.3271 sec
-Waiting for 0.0007 sec
-Waiting for 0.0381 sec
-Waiting for 1.2139 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 19
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.61640E+10
-Waiting for 0.0560 sec
-Waiting for 0.0384 sec
-Waiting for 0.0390 sec
-Waiting for 0.0382 sec
-Waiting for 0.0384 sec
-Waiting for 0.0392 sec
-Waiting for 0.0017 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 21
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.89693E+07
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 28
- #OVERLAPing NOT all corrected 2
- 8 28
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 4.83784E+27
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.83784E+27
-Waiting for 0.0378 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 13
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.02332E+06
-Waiting for 0.0385 sec
-Waiting for 0.0467 sec
-Waiting for 0.0393 sec
-Waiting for 0.0380 sec
-Waiting for 0.0006 sec
-Waiting for 0.0387 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 16 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.37942E+12
-Waiting for 0.0386 sec
-Waiting for 0.0383 sec
-Waiting for 0.0387 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 14
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.91647E+12
-Waiting for 0.0391 sec
-Waiting for 0.0465 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 17 13 26
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 1.51073E+11
-Waiting for 0.0383 sec
-Waiting for 0.0537 sec
-Waiting for 0.0388 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.64610E+20
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.64610E+20
-Waiting for 0.0564 sec
-Waiting for 0.0380 sec
-Waiting for 0.0006 sec
-Waiting for 0.1794 sec
-Waiting for 0.0007 sec
-Waiting for 0.0398 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 16 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.38359E+13
-Waiting for 0.0392 sec
-Waiting for 0.0388 sec
-Waiting for 0.0387 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 22 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.26517E+04
-Waiting for 0.0393 sec
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 2 27 11
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.29152E+07
-Waiting for 0.0391 sec
-Waiting for 0.0377 sec
-Waiting for 0.4026 sec
-Waiting for 0.0007 sec
-Waiting for 0.0386 sec
-Waiting for 0.0394 sec
-Waiting for 0.0521 sec
-Waiting for 0.0381 sec
-Waiting for 0.0379 sec
-Waiting for 0.0380 sec
-Waiting for 0.0380 sec
-Waiting for 0.0396 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 18 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.99290E+09
-Waiting for 0.0391 sec
-Waiting for 0.0391 sec
-Waiting for 0.0007 sec
-Waiting for 0.0384 sec
-Waiting for 0.0401 sec
-Waiting for 0.0390 sec
-Waiting for 0.0395 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 2 25 3 22 9 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.63293E+21
-Waiting for 0.0380 sec
-Waiting for 0.0380 sec
-Waiting for 1.4603 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 15 27 17 25
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 1.35267E+16
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 6 17 7
- #OVERLAPing all corrected after 17 random generation
-#OVERLAP evdw after 4.49407E+14
-Waiting for 0.0006 sec
-Waiting for 0.0387 sec
-Waiting for 0.0383 sec
-Waiting for 0.0387 sec
-Waiting for 0.0381 sec
-Waiting for 0.0388 sec
-Waiting for 0.0393 sec
-Waiting for 0.0386 sec
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 12 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.93067E+04
-Waiting for 0.0383 sec
-Waiting for 0.0385 sec
-Waiting for 0.0381 sec
-Waiting for 0.0387 sec
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.81708E+10
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 14
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.44713E+12
-Waiting for 0.0392 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.27278E+04
-Waiting for 0.0860 sec
-Waiting for 1.2710 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 8.45669E+13
-Waiting for 0.0391 sec
-Waiting for 0.0380 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 21
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 5.21137E+14
-Waiting for 0.0381 sec
-Waiting for 0.0378 sec
-Waiting for 0.0384 sec
-Waiting for 0.0388 sec
-Waiting for 0.0382 sec
-Waiting for 0.0397 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.48329E+19
-Waiting for 0.0382 sec
-Waiting for 0.3200 sec
-Waiting for 0.0005 sec
-Waiting for 0.0390 sec
-Waiting for 0.0007 sec
-Waiting for 0.0381 sec
-Waiting for 0.0395 sec
-Waiting for 0.0392 sec
-Waiting for 0.0390 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 2.71397E+25
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.71397E+25
-Waiting for 0.0383 sec
-Waiting for 0.0396 sec
-Waiting for 0.9948 sec
-Waiting for 0.0006 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 23
- #OVERLAPing all corrected after 11 random generation
-#OVERLAP evdw after 1.00363E+23
-Waiting for 0.0387 sec
-Waiting for 0.0380 sec
-Waiting for 0.0381 sec
-Waiting for 0.0397 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -1.28270E+01
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.80081E+09
-Waiting for 0.0182 sec
-Waiting for 1.8622 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.00969E+17
-Waiting for 0.0010 sec
-Waiting for 0.0396 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.71329E+05
-Waiting for 0.0389 sec
-Waiting for 0.0390 sec
-Waiting for 0.0381 sec
-Waiting for 0.0764 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.61464E+23
-Waiting for 0.0571 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.04377E+08
-Waiting for 0.0384 sec
-Waiting for 0.0392 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.79086E+04
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 22
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 5.79447E+10
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.42397E+03
-Waiting for 0.0393 sec
-Waiting for 0.0386 sec
-Waiting for 0.0765 sec
-Waiting for 0.0392 sec
-Waiting for 0.0395 sec
-Waiting for 0.0392 sec
-Waiting for 0.0384 sec
-Waiting for 0.0390 sec
-Waiting for 0.0393 sec
-Waiting for 1.2982 sec
-Waiting for 0.0006 sec
-Waiting for 0.0391 sec
-Waiting for 0.0387 sec
-Waiting for 0.0383 sec
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 21
- #OVERLAPing all corrected after 13 random generation
-#OVERLAP evdw after 5.94479E+12
-Waiting for 0.0395 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 4 11 12
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.35769E+14
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 5 22 6 23 11 25
- #OVERLAPing all corrected after 7 random generation
-#OVERLAP evdw after 4.23821E+16
-Waiting for 0.0385 sec
-Waiting for 0.0396 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 15 7 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.20975E+12
-Waiting for 0.0392 sec
-Waiting for 0.0751 sec
-Waiting for 0.0396 sec
-Waiting for 0.5227 sec
-Waiting for 0.0186 sec
-Waiting for 0.0389 sec
-Waiting for 0.0381 sec
-Waiting for 0.0389 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 10 20
- #OVERLAPing NOT all corrected 2
- 10 20
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 7 23 24
- #OVERLAPing NOT all corrected 2
- 7 23
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0388 sec
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.88802E+08
-Waiting for 0.0389 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 10 25
- #OVERLAPing all corrected after 4 random generation
-#OVERLAP evdw after 4.17446E+13
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 16 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -2.56568E-01
-Waiting for 0.0396 sec
-Waiting for 0.0391 sec
-Waiting for 0.0381 sec
-Waiting for 0.0393 sec
-Waiting for 0.0468 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 4 14 5
- #OVERLAPing all corrected after 178 random generation
-#OVERLAP evdw after 1.08700E+28
-Waiting for 0.0397 sec
-Waiting for 0.0380 sec
-Waiting for 1.0574 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 12 23
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 6.91878E+10
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 24
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.10844E+02
-Waiting for 0.0623 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.81033E+07
-Waiting for 1.4602 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 7 random generation
-#OVERLAP evdw after 5.19066E+15
-Waiting for 0.0006 sec
-Waiting for 0.0387 sec
-Waiting for 0.0348 sec
-Waiting for 0.0564 sec
-Waiting for 0.0386 sec
-Waiting for 0.0385 sec
-Waiting for 0.0380 sec
-Waiting for 0.0509 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 20 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.00773E+02
-Waiting for 0.0394 sec
-Waiting for 0.0382 sec
-Waiting for 0.0382 sec
-Waiting for 0.0389 sec
-Waiting for 0.0552 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 23 8 27
- #OVERLAPing all corrected after 131 random generation
-#OVERLAP evdw after 2.67525E+12
-Waiting for 0.0388 sec
-Waiting for 0.0397 sec
-Waiting for 0.0379 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.69388E+18
-Waiting for 0.0383 sec
-Waiting for 1.4413 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 8.68172E+03
-Waiting for 0.0006 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 19 14 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.76852E+11
-Waiting for 0.0391 sec
-Waiting for 0.0392 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 7 25 8
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.16608E+18
-Waiting for 0.0550 sec
-Waiting for 1.0980 sec
-#OVERLAP evdw > 1d10 5.18713E+34
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.18713E+34
-Waiting for 0.0260 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 18
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.12280E+04
-Waiting for 0.0379 sec
-Waiting for 0.0399 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -2.87905E+01
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.00583E+03
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.21372E+16
-Waiting for 0.0388 sec
-Waiting for 0.0394 sec
-Waiting for 0.0379 sec
-Waiting for 0.0394 sec
-Waiting for 0.0394 sec
-Waiting for 0.0402 sec
-Waiting for 0.0847 sec
-Waiting for 0.0005 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 28
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.34533E+10
-Waiting for 0.0399 sec
-Waiting for 0.0390 sec
-Waiting for 0.0395 sec
-Waiting for 0.6327 sec
-Waiting for 0.0006 sec
-Waiting for 0.0390 sec
-Waiting for 0.0386 sec
-Waiting for 0.1257 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 9 26 11 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.21134E+08
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.56920E+08
-Waiting for 0.0006 sec
-Waiting for 0.0385 sec
-Waiting for 0.0700 sec
-Waiting for 0.0393 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.64845E+09
-Waiting for 0.0386 sec
-Waiting for 0.0397 sec
-Waiting for 1.3578 sec
-Waiting for 0.0004 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 24 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -3.50880E+01
-Waiting for 0.0105 sec
-Waiting for 0.0381 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.16638E+10
-Waiting for 0.0384 sec
-Waiting for 0.0396 sec
-Waiting for 0.0395 sec
-Waiting for 0.0396 sec
-Waiting for 0.0388 sec
-Waiting for 0.0006 sec
-Waiting for 0.2445 sec
-Waiting for 0.0215 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.11230E+09
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 23 14 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.84343E+05
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 22 8 20
- #OVERLAPing all corrected after 8 random generation
-#OVERLAP evdw after 4.20313E+10
-Waiting for 0.0392 sec
-Waiting for 0.0382 sec
-Waiting for 0.1903 sec
-Waiting for 0.0006 sec
-Waiting for 0.0391 sec
-Waiting for 0.0386 sec
-Waiting for 0.0398 sec
-Waiting for 0.0397 sec
-Waiting for 0.0394 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 8
- 5 23 7 25 9 27 11 13
- #OVERLAPing all corrected after 7 random generation
-#OVERLAP evdw after 4.67952E+15
-Waiting for 0.0395 sec
-Waiting for 0.0392 sec
-Waiting for 0.0349 sec
-Waiting for 0.0385 sec
-Waiting for 0.0385 sec
-Waiting for 0.0392 sec
-Waiting for 0.0389 sec
-Waiting for 0.0542 sec
-Waiting for 0.0387 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.02371E+10
-Waiting for 0.0005 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 23
- #OVERLAPing all corrected after 33 random generation
-#OVERLAP evdw after 1.69660E+14
-Waiting for 0.0393 sec
-Waiting for 0.0393 sec
-Waiting for 0.0379 sec
-Waiting for 0.0390 sec
-Waiting for 0.0390 sec
-Waiting for 1.5917 sec
-Waiting for 0.0004 sec
-Waiting for 0.0007 sec
-Waiting for 0.0384 sec
-Waiting for 0.0385 sec
-Waiting for 0.0396 sec
-Waiting for 0.0392 sec
-Waiting for 0.0389 sec
-Waiting for 0.0380 sec
-Waiting for 2.3479 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 26
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.36661E+07
-Waiting for 0.0007 sec
-Waiting for 0.0137 sec
-Waiting for 0.0390 sec
-Waiting for 0.0384 sec
-Waiting for 0.6876 sec
-Waiting for 0.0006 sec
-Waiting for 0.0391 sec
-Waiting for 0.0393 sec
-Waiting for 0.0383 sec
-Waiting for 0.0317 sec
-Waiting for 0.0384 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.18712E+08
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 6 23 17 19
- #OVERLAPing NOT all corrected 2
- 6 23
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0397 sec
-Waiting for 0.0391 sec
-Waiting for 0.0386 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 22 14 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.08088E+12
-Waiting for 0.0007 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 27 9 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.36440E+04
-Waiting for 0.0391 sec
-Waiting for 1.3907 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 13
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.48019E+14
-Waiting for 0.0007 sec
-Waiting for 0.0382 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.09725E+09
-Waiting for 0.0388 sec
-Waiting for 0.0016 sec
-Waiting for 0.0383 sec
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 5 20 11
- #OVERLAPing all corrected after 20 random generation
-#OVERLAP evdw after 8.31963E+12
-Waiting for 0.0387 sec
-Waiting for 0.0427 sec
-Waiting for 0.0384 sec
-Waiting for 0.0383 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.24851E+01
-Waiting for 0.0399 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.25824E+08
-Waiting for 0.0389 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.37673E+07
-Waiting for 0.0391 sec
-Waiting for 1.3737 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 11
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.27389E+05
-Waiting for 0.0007 sec
-Waiting for 0.0512 sec
-Waiting for 0.0391 sec
-Waiting for 0.0006 sec
-Waiting for 0.0392 sec
-Waiting for 0.0380 sec
-Waiting for 0.0385 sec
-Waiting for 0.0397 sec
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 25
- #OVERLAPing all corrected after 8 random generation
-#OVERLAP evdw after 2.38316E+07
-Waiting for 0.0385 sec
-Waiting for 0.0395 sec
-Waiting for 0.0380 sec
-Waiting for 0.0008 sec
-Waiting for 0.0393 sec
-Waiting for 0.0386 sec
-Waiting for 0.0379 sec
-Waiting for 0.0385 sec
- End of minim, proc 5 time 3405.147114000000
-Processor 5 is finishing work.
- Total time 3435.743033000000 sec
projects / unres.git / blobdiff