-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1fsd_CASP5.inp Output file : 1fsd_CASP5.out_GB004 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= 4 iseed(4)= 0 0 -3 -27716 ran_num 0.5801973938941956 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 1.3264 sec Waiting for 0.0006 sec Waiting for 1.2148 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 11 23 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 3.02461E+18 Waiting for 0.0380 sec Waiting for 0.0386 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 17 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 4.50522E+19 Waiting for 0.0393 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 5 17 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 2.58414E+13 Waiting for 0.0397 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 22 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 3.13144E+08 Waiting for 0.0382 sec Waiting for 0.0386 sec Waiting for 0.0588 sec Waiting for 0.0379 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 26 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.43773E+05 Waiting for 0.9836 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 15 17 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 1.04144E+03 Waiting for 0.0384 sec Waiting for 0.0390 sec Waiting for 0.0386 sec Waiting for 0.0386 sec Waiting for 0.0384 sec Waiting for 0.0394 sec Waiting for 0.0143 sec Waiting for 0.0394 sec Waiting for 0.0385 sec Waiting for 0.0382 sec Waiting for 0.8310 sec Waiting for 0.0004 sec Waiting for 0.0385 sec Waiting for 0.0395 sec Waiting for 0.0392 sec Waiting for 0.0007 sec Waiting for 0.0384 sec Waiting for 0.0615 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 3 11 27 12 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 3.63902E+14 Waiting for 0.0379 sec Waiting for 0.0386 sec #OVERLAP evdw > 1d10 1.54013E+21 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.54013E+21 Waiting for 0.0384 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 5 4 26 27 5 7 #OVERLAPing all corrected after 8 random generation #OVERLAP evdw after 7.62481E+28 Waiting for 0.0382 sec Waiting for 0.0385 sec Waiting for 0.0006 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 3 7 27 8 #OVERLAPing all corrected after 10 random generation #OVERLAP evdw after 8.12726E+10 Waiting for 0.0395 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 29 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.89223E+05 Waiting for 0.0381 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 7 23 8 22 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 6.17369E+09 Waiting for 0.0398 sec Waiting for 0.0473 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 4 8 5 22 #OVERLAPing all corrected after 29 random generation #OVERLAP evdw after 4.66439E+30 Waiting for 0.0386 sec Waiting for 0.0535 sec Waiting for 0.0395 sec Waiting for 0.0007 sec Waiting for 0.0388 sec Waiting for 0.0392 sec Waiting for 0.0582 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 16 22 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 2.03578E+04 Waiting for 0.0386 sec Waiting for 0.0379 sec Waiting for 0.0382 sec Waiting for 0.0378 sec Waiting for 0.0386 sec Waiting for 0.0391 sec Waiting for 0.0378 sec Waiting for 0.0381 sec Waiting for 1.4931 sec Waiting for 0.0008 sec Waiting for 0.0386 sec Waiting for 0.0386 sec Waiting for 0.0389 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 9 22 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 6.77658E+22 Waiting for 0.0006 sec Waiting for 0.0386 sec Waiting for 0.7306 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 20 25 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.55360E+03 Waiting for 0.0472 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 6 17 9 21 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 3.14489E+04 Waiting for 0.0446 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 9 11 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 9.98625E+11 Waiting for 0.0007 sec Waiting for 0.0389 sec Waiting for 0.0396 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 24 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 6.29964E+16 Waiting for 0.0007 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 5 25 #OVERLAPing all corrected after 3 random generation #OVERLAP evdw after 1.41179E+11 Waiting for 0.0380 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 23 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 5.84677E+09 Waiting for 0.0380 sec Waiting for 0.0385 sec Waiting for 0.0385 sec Waiting for 0.0395 sec Waiting for 0.0384 sec Waiting for 0.0379 sec Waiting for 0.0406 sec Waiting for 0.0397 sec Waiting for 0.0392 sec Waiting for 0.0397 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 3 24 12 27 #OVERLAPing all corrected after 3 random generation #OVERLAP evdw after 1.29790E+13 Waiting for 0.0384 sec Waiting for 0.0390 sec Waiting for 0.0382 sec Waiting for 0.0686 sec Waiting for 0.0395 sec Waiting for 0.0301 sec Waiting for 0.0387 sec Waiting for 0.0394 sec Waiting for 0.0395 sec Waiting for 0.0393 sec Waiting for 0.0395 sec Waiting for 0.0390 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 13 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 2.20521E+08 Waiting for 0.0381 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 7 17 8 20 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 5.01809E+06 Waiting for 0.0104 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 5 27 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 7.49966E+17 Waiting for 0.0393 sec Waiting for 0.0378 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 12 27 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 9.13121E+05 Waiting for 0.0399 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 20 25 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.12490E+04 Waiting for 0.0377 sec Waiting for 0.0386 sec Waiting for 0.0391 sec Waiting for 0.0385 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 25 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 3.74488E+08 Waiting for 0.0393 sec Waiting for 0.5654 sec Waiting for 0.0006 sec Waiting for 0.0380 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 5 23 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 2.35099E+10 Waiting for 0.0383 sec Waiting for 0.0393 sec Waiting for 0.0391 sec Waiting for 0.0400 sec #OVERLAP evdw > 1d10 3.64949E+22 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 3.64949E+22 Waiting for 0.0466 sec Waiting for 0.0008 sec Waiting for 0.0395 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 1.01543E+06 Waiting for 0.0383 sec Waiting for 0.0390 sec Waiting for 0.0394 sec Waiting for 0.0396 sec Waiting for 0.0392 sec Waiting for 0.0012 sec Waiting for 1.5122 sec Waiting for 0.0165 sec Waiting for 0.0395 sec Waiting for 0.0484 sec Waiting for 0.0386 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 8 17 #OVERLAPing all corrected after 6 random generation #OVERLAP evdw after 2.15087E+09 Waiting for 0.0393 sec Waiting for 0.0395 sec Waiting for 0.0381 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 5 17 #OVERLAPing NOT all corrected 2 5 17 #OVERLAP evdw after 1.00000E+20 Waiting for 0.0389 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 8 4 26 8 17 9 22 23 10 #OVERLAPing NOT all corrected 5 9 17 22 23 10 #OVERLAP evdw after 1.00000E+20 Waiting for 0.0392 sec #OVERLAP evdw > 1d10 1.06968E+33 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.06968E+33 Waiting for 0.0377 sec Waiting for 0.0378 sec Waiting for 0.0395 sec Waiting for 0.0398 sec Waiting for 0.5385 sec Waiting for 0.0008 sec Waiting for 0.0007 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 7 14 24 27 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 6.93639E+05 Waiting for 0.0382 sec Waiting for 0.0748 sec Waiting for 0.0388 sec Waiting for 0.0392 sec Waiting for 0.0393 sec Waiting for 0.0384 sec Waiting for 0.0387 sec Waiting for 0.0006 sec Waiting for 0.0393 sec Waiting for 0.0383 sec Waiting for 0.0383 sec Waiting for 0.0380 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 20 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 5.67739E+09 Waiting for 0.0386 sec Waiting for 0.0391 sec Waiting for 0.0387 sec Waiting for 0.0382 sec Waiting for 0.0007 sec Waiting for 0.0394 sec Waiting for 0.0390 sec Waiting for 0.0387 sec Waiting for 0.0387 sec Waiting for 0.0392 sec Waiting for 0.0383 sec Waiting for 0.0398 sec Waiting for 0.0006 sec #OVERLAP evdw > 1d10 1.34589E+22 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.34589E+22 Waiting for 0.0390 sec Waiting for 0.0387 sec Waiting for 0.0395 sec Waiting for 0.0381 sec Waiting for 0.0379 sec Waiting for 0.0393 sec Waiting for 0.0382 sec Waiting for 0.0006 sec Waiting for 0.0382 sec Waiting for 1.0753 sec Waiting for 0.0007 sec Waiting for 0.0397 sec Waiting for 0.0393 sec Waiting for 0.0392 sec Waiting for 0.0391 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 20 24 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 5.32065E+13 Waiting for 0.0387 sec Waiting for 0.0392 sec Waiting for 0.0396 sec Waiting for 0.0388 sec Waiting for 0.0395 sec Waiting for 0.0397 sec Waiting for 0.0384 sec Waiting for 0.0383 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 17 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 1.06216E+05 Waiting for 0.6720 sec Waiting for 0.0004 sec Waiting for 0.0387 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 22 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.11050E+13 Waiting for 0.0380 sec Waiting for 0.0386 sec Waiting for 0.0383 sec Waiting for 0.0397 sec Waiting for 0.0394 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 9 26 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 2.73346E+06 Waiting for 0.0394 sec Waiting for 0.0007 sec Waiting for 0.0392 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 20 26 #OVERLAPing all corrected after 3 random generation #OVERLAP evdw after 8.40078E+08 Waiting for 0.0571 sec Waiting for 0.0393 sec Waiting for 0.0579 sec Waiting for 0.0388 sec Waiting for 0.0398 sec Waiting for 0.0383 sec Waiting for 0.0393 sec Waiting for 0.0732 sec Waiting for 0.0382 sec Waiting for 0.0633 sec Waiting for 0.0390 sec Waiting for 0.0386 sec Waiting for 0.0738 sec Waiting for 0.0385 sec Waiting for 0.0522 sec Waiting for 0.0007 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 4 25 11 27 #OVERLAPing all corrected after 7 random generation #OVERLAP evdw after 1.08002E+12 Waiting for 0.0011 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 14 17 19 25 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.38847E+19 Waiting for 0.0384 sec Waiting for 0.2045 sec Waiting for 0.0283 sec Waiting for 0.0396 sec Waiting for 0.0243 sec Waiting for 0.0388 sec Waiting for 1.9692 sec Waiting for 0.0006 sec Waiting for 0.0385 sec Waiting for 0.0395 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 4 18 7 22 #OVERLAPing all corrected after 5 random generation #OVERLAP evdw after 8.15525E+10 Waiting for 0.0386 sec Waiting for 0.0396 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 7 25 8 24 #OVERLAPing all corrected after 3 random generation #OVERLAP evdw after 2.75678E+27 Waiting for 0.0386 sec Waiting for 0.0389 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 8 22 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 7.75160E+04 Waiting for 0.0384 sec Waiting for 0.0008 sec Waiting for 0.0382 sec Waiting for 0.5274 sec Waiting for 0.0007 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 27 #OVERLAPing all corrected after 20 random generation #OVERLAP evdw after 2.09928E+08 Waiting for 0.0379 sec Waiting for 0.0380 sec Waiting for 0.0384 sec Waiting for 0.0390 sec Waiting for 0.1989 sec Waiting for 0.0005 sec Waiting for 0.0393 sec Waiting for 0.0378 sec Waiting for 0.0386 sec Waiting for 0.6076 sec Waiting for 0.0007 sec Waiting for 0.0380 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 20 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 1.81881E+14 Waiting for 0.0213 sec Waiting for 0.0390 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 14 23 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.08385E+04 Waiting for 0.0383 sec Waiting for 0.0392 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 3 25 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.35637E+07 Waiting for 0.0388 sec Waiting for 0.0391 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 13 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.37216E+13 Waiting for 0.0397 sec Waiting for 0.0389 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 5 23 24 27 #OVERLAPing all corrected after 3 random generation #OVERLAP evdw after 3.50165E+12 Waiting for 0.0403 sec Waiting for 0.0391 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 4 20 6 17 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 2.56174E+05 Waiting for 0.0383 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 3 21 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.33241E+08 Waiting for 0.0381 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 12 17 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 4.05732E+07 Waiting for 1.8133 sec Waiting for 0.0006 sec Waiting for 0.0384 sec Waiting for 0.0391 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 8 23 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 7.33749E+23 Waiting for 0.0386 sec Waiting for 2.0103 sec Waiting for 0.0006 sec Waiting for 0.0383 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 15 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.76182E+05 Waiting for 0.0667 sec Waiting for 0.0389 sec Waiting for 0.0386 sec Waiting for 0.0398 sec Waiting for 0.0388 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 11 25 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 5.23625E+12 Waiting for 0.0126 sec Waiting for 0.0390 sec Waiting for 0.0384 sec Waiting for 0.0774 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 25 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 4.08733E+10 Waiting for 0.0208 sec Waiting for 0.0379 sec Waiting for 0.0397 sec Waiting for 0.0382 sec Waiting for 0.0387 sec Waiting for 0.0007 sec Waiting for 0.0382 sec Waiting for 1.6531 sec Waiting for 0.0004 sec Waiting for 0.0395 sec Waiting for 0.0388 sec Waiting for 0.0489 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 3 23 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.72237E+07 Waiting for 0.0394 sec Waiting for 0.0007 sec Waiting for 0.0385 sec Waiting for 0.0383 sec #OVERLAP evdw > 1d10 5.56341E+21 #OVERLAPing residues 0 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 5.56341E+21 Waiting for 0.0383 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 14 25 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 3.57502E+16 Waiting for 0.0381 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 3.57467E+03 Waiting for 0.0395 sec Waiting for 0.0392 sec Waiting for 0.0304 sec Waiting for 0.0385 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 4 24 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 5.99377E+13 Waiting for 0.0381 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 3 17 21 23 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.19317E+15 Waiting for 0.0389 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 2 11 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 3.52277E+04 Waiting for 0.0384 sec Waiting for 0.0389 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 17 23 #OVERLAPing all corrected after 101 random generation #OVERLAP evdw after 3.64930E+15 Waiting for 0.0397 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 3 14 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after -1.17735E+01 Waiting for 0.0388 sec Waiting for 0.0391 sec Waiting for 0.0007 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 9 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.71606E+08 Waiting for 0.0382 sec Waiting for 0.0732 sec Waiting for 0.0386 sec Waiting for 0.0393 sec Waiting for 0.0383 sec Waiting for 0.0393 sec Waiting for 0.0397 sec Waiting for 0.0007 sec Waiting for 0.0394 sec Waiting for 0.0382 sec Waiting for 0.0380 sec Waiting for 0.0396 sec Waiting for 0.0390 sec Waiting for 0.0382 sec Waiting for 0.0390 sec Waiting for 0.0007 sec Waiting for 0.0397 sec Waiting for 0.9420 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 11 26 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 2.14166E+06 Waiting for 0.0006 sec Waiting for 0.0387 sec Waiting for 0.0380 sec Waiting for 0.0400 sec Waiting for 0.0379 sec Waiting for 0.0396 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 22 27 #OVERLAPing all corrected after 1 random generation #OVERLAP evdw after 1.60183E+04 Waiting for 0.0006 sec Waiting for 0.0381 sec Waiting for 0.0391 sec Waiting for 0.0390 sec Waiting for 0.0380 sec Waiting for 0.0388 sec Waiting for 0.0382 sec Waiting for 0.0379 sec Waiting for 0.0007 sec Waiting for 0.0385 sec Waiting for 0.0388 sec Waiting for 0.0390 sec Waiting for 0.0395 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 4 5 26 7 27 #OVERLAPing all corrected after 4 random generation #OVERLAP evdw after 1.13307E+22 Waiting for 0.0389 sec Waiting for 0.0396 sec Waiting for 0.0393 sec Waiting for 0.0006 sec Waiting for 0.0392 sec Waiting for 0.0386 sec Waiting for 0.0381 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 2 7 11 #OVERLAPing all corrected after 2 random generation #OVERLAP evdw after 8.10076E+05 Waiting for 0.0393 sec #OVERLAP evdw > 1d10 1.00000E+20 #OVERLAPing residues 5 13 26 14 25 22 #OVERLAPing all corrected after 4 random generation #OVERLAP evdw after 9.36801E+09 Waiting for 0.0393 sec Waiting for 0.0390 sec Waiting for 0.0392 sec Waiting for 0.0378 sec End of minim, proc 4 time 3399.766544000000 Processor 4 is finishing work. Total time 3435.740056999999 sec