+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1fsd_CASP5.inp
- Output file : 1fsd_CASP5.out_GB029
-
- 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= 29 iseed(4)= 0 0 -20
- -35229
- ran_num 0.4810986518859863
-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 1.3270 sec
-Waiting for 0.0006 sec
-Waiting for 0.0378 sec
-Waiting for 1.2173 sec
-Waiting for 0.0626 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.43947E+06
-Waiting for 0.0891 sec
-Waiting for 0.0004 sec
-Waiting for 0.0397 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 18
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.51207E+03
-Waiting for 0.0007 sec
-Waiting for 0.0475 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.70353E+07
-Waiting for 0.0480 sec
-Waiting for 0.0648 sec
-Waiting for 0.0446 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 7 14 22 9 21
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 3.00099E+10
-Waiting for 0.0383 sec
-Waiting for 0.7291 sec
-Waiting for 0.0138 sec
-Waiting for 0.0397 sec
-Waiting for 0.0389 sec
-Waiting for 0.0392 sec
-Waiting for 0.0386 sec
-Waiting for 0.0999 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 9 27 11 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.35321E+08
-Waiting for 0.0008 sec
-Waiting for 0.0398 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.07852E+05
-Waiting for 0.0388 sec
-Waiting for 0.0007 sec
-Waiting for 0.0388 sec
-Waiting for 0.0397 sec
-Waiting for 0.0390 sec
-Waiting for 0.0384 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.02408E+05
-Waiting for 0.0391 sec
-Waiting for 0.0389 sec
-Waiting for 0.0354 sec
-Waiting for 0.0392 sec
-Waiting for 0.0391 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 15
- #OVERLAPing all corrected after 198 random generation
-#OVERLAP evdw after 1.01914E+26
-Waiting for 0.0388 sec
-Waiting for 0.0388 sec
-Waiting for 0.0388 sec
-Waiting for 0.0389 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.14893E+14
-Waiting for 0.0177 sec
-Waiting for 0.0379 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 10 27
- #OVERLAPing NOT all corrected 2
- 10 27
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0382 sec
-Waiting for 0.0389 sec
-Waiting for 0.0397 sec
-Waiting for 0.0919 sec
-Waiting for 1.8303 sec
-Waiting for 0.0007 sec
-Waiting for 0.0611 sec
-Waiting for 0.0379 sec
-Waiting for 0.0400 sec
-Waiting for 0.0392 sec
-Waiting for 0.0396 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 22
- #OVERLAPing all corrected after 5 random generation
-#OVERLAP evdw after 4.19221E+11
-Waiting for 0.0393 sec
-Waiting for 0.0007 sec
-Waiting for 0.0386 sec
-Waiting for 0.0380 sec
-Waiting for 0.0389 sec
-Waiting for 0.0389 sec
-Waiting for 0.0384 sec
-Waiting for 0.0387 sec
-Waiting for 0.0786 sec
-Waiting for 0.0053 sec
-Waiting for 0.0380 sec
-Waiting for 0.0388 sec
-Waiting for 0.9285 sec
-Waiting for 0.0007 sec
-Waiting for 0.0392 sec
-Waiting for 0.0378 sec
-Waiting for 0.0380 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 8 25 17 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.86729E+10
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 8 26 9 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.92859E+05
-Waiting for 0.0007 sec
-Waiting for 0.0393 sec
-Waiting for 0.0486 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 16 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.48550E+05
-Waiting for 0.0695 sec
-Waiting for 0.0745 sec
-Waiting for 0.0381 sec
-Waiting for 0.0664 sec
-Waiting for 0.0991 sec
-Waiting for 0.0007 sec
-Waiting for 0.0389 sec
-Waiting for 0.0388 sec
-Waiting for 0.0940 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 15 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.41050E+09
-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 1.98601E+04
-Waiting for 0.0390 sec
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.82477E+07
-Waiting for 0.0385 sec
-Waiting for 0.0384 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 9 25 27 17 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.85821E+17
-Waiting for 0.0384 sec
-Waiting for 0.4663 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.47221E+06
-Waiting for 0.0006 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 19
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.70861E+20
-Waiting for 0.0378 sec
-Waiting for 0.0395 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.48148E+12
-Waiting for 0.0396 sec
-Waiting for 0.0004 sec
-Waiting for 0.0383 sec
-Waiting for 0.0397 sec
-Waiting for 0.0693 sec
-Waiting for 0.0388 sec
-Waiting for 0.0383 sec
-Waiting for 1.4471 sec
-Waiting for 0.0007 sec
-Waiting for 0.0006 sec
-Waiting for 0.0396 sec
-Waiting for 0.0392 sec
-Waiting for 0.0387 sec
-Waiting for 0.0396 sec
-Waiting for 0.0378 sec
-Waiting for 0.0383 sec
-Waiting for 0.0382 sec
-Waiting for 0.0397 sec
-Waiting for 0.0008 sec
-Waiting for 0.0379 sec
-Waiting for 0.0389 sec
-Waiting for 0.0393 sec
-Waiting for 0.0389 sec
-Waiting for 0.0395 sec
-Waiting for 0.0396 sec
-Waiting for 0.0463 sec
-Waiting for 0.0008 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 25
- #OVERLAPing all corrected after 6 random generation
-#OVERLAP evdw after 3.96275E+17
-Waiting for 0.0510 sec
-Waiting for 0.0381 sec
-Waiting for 1.2261 sec
-Waiting for 0.0006 sec
-Waiting for 0.0398 sec
-Waiting for 0.0397 sec
-Waiting for 0.0382 sec
-Waiting for 0.0022 sec
-Waiting for 1.4205 sec
-Waiting for 0.0005 sec
-Waiting for 0.1022 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 16
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.70676E+13
-Waiting for 0.0004 sec
-Waiting for 0.0616 sec
-Waiting for 0.0389 sec
-Waiting for 0.0380 sec
-Waiting for 0.0382 sec
-Waiting for 0.0110 sec
-Waiting for 0.0380 sec
-Waiting for 0.0382 sec
-Waiting for 0.0398 sec
-Waiting for 0.0473 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.20151E+10
-Waiting for 0.0390 sec
-Waiting for 0.8931 sec
-Waiting for 0.0488 sec
-Waiting for 0.0007 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.29907E+11
-Waiting for 0.0380 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 20
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.42698E+25
-Waiting for 0.0384 sec
-Waiting for 1.8131 sec
-Waiting for 0.0007 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.07967E+08
-Waiting for 0.0381 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 5 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.58617E+33
-Waiting for 0.0388 sec
-Waiting for 0.0394 sec
-Waiting for 0.0727 sec
-Waiting for 0.0731 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 7 25 8 9 24
- #OVERLAPing all corrected after 710 random generation
-#OVERLAP evdw after 7.41321E+13
-Waiting for 0.0380 sec
-Waiting for 0.0382 sec
-Waiting for 1.1846 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 7
- 5 25 11 27 12 22 13
- #OVERLAPing all corrected after 10 random generation
-#OVERLAP evdw after 5.15452E+16
-Waiting for 0.0004 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 19
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.68396E+08
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 14
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.26432E+29
-Waiting for 0.0385 sec
-Waiting for 0.0396 sec
-Waiting for 0.0395 sec
-Waiting for 0.0392 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.04604E+05
-Waiting for 0.0403 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.94086E+07
-Waiting for 0.0386 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 10 27 14 20 22
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 3.78518E+08
-Waiting for 0.0384 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 10 20 11 21 13 22
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 2.70691E+11
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.16148E+08
-Waiting for 0.0603 sec
-Waiting for 0.0392 sec
-Waiting for 0.0379 sec
-Waiting for 0.0391 sec
-Waiting for 0.0171 sec
-Waiting for 0.0383 sec
-Waiting for 0.0737 sec
-Waiting for 0.0383 sec
-Waiting for 0.0379 sec
-Waiting for 0.0388 sec
-Waiting for 0.0737 sec
-Waiting for 0.0393 sec
-Waiting for 0.0382 sec
-Waiting for 0.0380 sec
-Waiting for 0.0669 sec
-Waiting for 0.0394 sec
-Waiting for 0.0382 sec
-Waiting for 0.0401 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.10849E+06
-Waiting for 0.0396 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 6 27 7
- #OVERLAPing NOT all corrected 2
- 6 27
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0391 sec
-Waiting for 0.0007 sec
-Waiting for 0.0388 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 18 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.27499E+03
-Waiting for 0.9751 sec
-Waiting for 0.0004 sec
-Waiting for 0.0382 sec
-Waiting for 0.0384 sec
-Waiting for 0.0396 sec
-Waiting for 0.0007 sec
-Waiting for 0.0395 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 14
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.95964E+09
-Waiting for 0.0397 sec
-Waiting for 0.0393 sec
-Waiting for 0.0485 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.62906E+06
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 6 17 7 16
- #OVERLAPing NOT all corrected 2
- 6 17
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0394 sec
-Waiting for 0.0381 sec
-Waiting for 0.0394 sec
-Waiting for 0.0396 sec
-Waiting for 0.0392 sec
-Waiting for 0.0393 sec
-Waiting for 0.0545 sec
-Waiting for 0.0479 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 2 23 6 27 7 28
- #OVERLAPing NOT all corrected 4
- 6 27 7 28
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0386 sec
-Waiting for 0.0279 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 22
- #OVERLAPing all corrected after 4 random generation
-#OVERLAP evdw after 3.47508E+08
-Waiting for 0.0381 sec
-Waiting for 0.0389 sec
-Waiting for 0.0390 sec
-Waiting for 0.0387 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 8 23 9 26
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.16890E+10
-Waiting for 0.0390 sec
-Waiting for 0.0493 sec
-Waiting for 0.0007 sec
-Waiting for 0.0383 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.14030E+29
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.14030E+29
-Waiting for 0.0714 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 16
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.28518E+11
-Waiting for 0.0387 sec
-Waiting for 0.0397 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.52269E+08
-Waiting for 0.0384 sec
-Waiting for 0.0386 sec
-Waiting for 0.0394 sec
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 9.70642E+23
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.70642E+23
-Waiting for 0.0395 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.39531E+07
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 4.07292E+30
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.07292E+30
-Waiting for 0.0394 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 18
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.31589E+05
-Waiting for 1.2893 sec
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 11 27 13 29
- #OVERLAPing all corrected after 5 random generation
-#OVERLAP evdw after 1.02981E+17
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 25 9 26
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.79927E+12
-Waiting for 0.0397 sec
-Waiting for 0.0394 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.87241E+13
-Waiting for 0.0381 sec
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 1.16518E+10
-Waiting for 0.0595 sec
-Waiting for 0.7160 sec
-Waiting for 0.0007 sec
-Waiting for 0.0603 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 9
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -1.32343E+01
-Waiting for 0.0387 sec
-Waiting for 1.5063 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.25225E+08
-Waiting for 0.0004 sec
-Waiting for 0.0390 sec
-Waiting for 0.0384 sec
-Waiting for 0.0392 sec
-Waiting for 0.0113 sec
-Waiting for 1.5696 sec
-Waiting for 0.0006 sec
-Waiting for 0.0394 sec
-Waiting for 0.0391 sec
-Waiting for 0.0395 sec
-Waiting for 0.0392 sec
-Waiting for 0.0396 sec
-Waiting for 0.0128 sec
-Waiting for 0.0391 sec
-Waiting for 0.0386 sec
-Waiting for 0.0395 sec
-Waiting for 0.0390 sec
-Waiting for 0.0395 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.31789E+08
-Waiting for 0.0403 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.33571E+08
-Waiting for 1.2305 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 26 8 24
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.43067E+08
-Waiting for 0.0386 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 6 27 7 28
- #OVERLAPing NOT all corrected 4
- 6 27 7 28
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0393 sec
-Waiting for 0.0380 sec
-Waiting for 0.0380 sec
-Waiting for 0.0395 sec
-Waiting for 0.0386 sec
-Waiting for 0.0386 sec
-Waiting for 0.0452 sec
-Waiting for 0.0685 sec
-Waiting for 0.0503 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 17 23
- #OVERLAPing all corrected after 54 random generation
-#OVERLAP evdw after 1.45877E+06
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 19 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.09820E+18
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 16
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.59992E+09
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 14 25 16 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.19277E+05
-Waiting for 0.0390 sec
-Waiting for 0.3562 sec
-Waiting for 0.0007 sec
-Waiting for 0.0392 sec
-Waiting for 0.0389 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 14
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.24163E+17
-Waiting for 0.0380 sec
-Waiting for 0.0397 sec
-Waiting for 0.0398 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 12 22 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.58540E+10
-Waiting for 0.0094 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.76664E+17
-Waiting for 0.0399 sec
-Waiting for 0.0386 sec
-Waiting for 0.0379 sec
-Waiting for 0.0388 sec
-Waiting for 0.0390 sec
-Waiting for 0.7390 sec
-Waiting for 0.0877 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 18 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.40283E+14
-Waiting for 0.0391 sec
-Waiting for 0.0380 sec
-Waiting for 0.0384 sec
-Waiting for 0.0391 sec
-Waiting for 0.0468 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 24 5 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.76005E+06
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 10 29
- #OVERLAPing NOT all corrected 2
- 10 29
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0394 sec
-Waiting for 0.0372 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 26 12 23
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.09603E+09
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 22 13 24
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.77946E+11
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 2 25 17
- #OVERLAPing all corrected after 18 random generation
-#OVERLAP evdw after 2.45819E+25
-Waiting for 0.0624 sec
-Waiting for 0.0391 sec
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.34301E+03
-Waiting for 0.0387 sec
-Waiting for 0.0007 sec
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.20112E+03
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 24 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.07875E+13
-Waiting for 0.0386 sec
-Waiting for 0.0377 sec
-Waiting for 0.0694 sec
-Waiting for 0.0523 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 26
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 1.48811E+09
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.03896E+05
-Waiting for 0.0390 sec
-Waiting for 0.0379 sec
-Waiting for 0.0396 sec
-Waiting for 0.0386 sec
-Waiting for 0.0392 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 14
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.88986E+04
-Waiting for 0.0387 sec
-Waiting for 0.0754 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.43051E+17
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 4 25 9 27 29
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.84174E+19
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 5.10412E+29
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.10412E+29
-Waiting for 0.0649 sec
-Waiting for 0.0615 sec
-Waiting for 0.0528 sec
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.82002E+10
-Waiting for 0.0396 sec
-Waiting for 0.0868 sec
-Waiting for 0.0008 sec
-Waiting for 0.0006 sec
-Waiting for 1.9911 sec
- End of minim, proc 29 time 3397.834604000000
-Processor 29 is finishing work.
- Total time 3435.701978000000 sec
projects / unres.git / blobdiff