+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1fsd_CASP5.inp
- Output file : 1fsd_CASP5.out_GB003
-
- 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= 3 iseed(4)= 0 0 -2
- -48387
- ran_num 0.6641613245010376
-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 1.3281 sec
-Waiting for 0.0007 sec
-Waiting for 0.0397 sec
-Waiting for 1.2134 sec
-Waiting for 0.0395 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 17
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 8.38150E+12
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 27
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.29708E+27
-Waiting for 0.0592 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 4 14 5
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.32402E+11
-Waiting for 0.0392 sec
-Waiting for 0.0702 sec
-Waiting for 0.0398 sec
-Waiting for 0.0360 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 9 20 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.31923E+11
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 25 17 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.06861E+07
-Waiting for 0.0389 sec
-Waiting for 0.0395 sec
-Waiting for 0.0378 sec
-Waiting for 0.0395 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.88033E+06
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 28
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.47489E+15
-Waiting for 0.0467 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 7 27 8 17 23
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 7.09634E+07
-Waiting for 0.0467 sec
-Waiting for 0.0380 sec
-Waiting for 0.0385 sec
-Waiting for 0.0391 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.56342E+13
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 9 20 10 22
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.13456E+14
-Waiting for 0.0389 sec
-Waiting for 1.7616 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.22462E+04
-Waiting for 0.0390 sec
-Waiting for 0.0380 sec
-Waiting for 0.0383 sec
-Waiting for 0.0390 sec
-Waiting for 0.0387 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 11
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.95238E+05
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 6 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -4.07421E+01
-Waiting for 0.0389 sec
-Waiting for 1.3596 sec
-Waiting for 0.0397 sec
-Waiting for 0.0382 sec
-Waiting for 0.0393 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 9
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -5.26461E+01
-Waiting for 0.0380 sec
-Waiting for 0.0391 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.23640E+22
-Waiting for 0.0007 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.19186E+25
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.19186E+25
-Waiting for 0.0387 sec
-Waiting for 0.0388 sec
-Waiting for 0.0389 sec
-Waiting for 0.0394 sec
-Waiting for 0.0382 sec
-Waiting for 0.0396 sec
-Waiting for 0.0384 sec
-Waiting for 0.0412 sec
-Waiting for 0.0005 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 24
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.20100E+16
-Waiting for 0.0392 sec
-Waiting for 0.0386 sec
-Waiting for 0.0425 sec
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 2 29 3 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.49968E+07
-Waiting for 0.0388 sec
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 24 5 22
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.47882E+11
-Waiting for 0.0387 sec
-Waiting for 0.0398 sec
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 26 17 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.43394E+08
-Waiting for 0.0382 sec
-Waiting for 0.0384 sec
-Waiting for 0.0397 sec
-Waiting for 0.0389 sec
-Waiting for 0.0384 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 -1.97500E+01
-Waiting for 0.0391 sec
-Waiting for 0.0392 sec
-Waiting for 0.0386 sec
-Waiting for 0.0386 sec
-Waiting for 0.0396 sec
-Waiting for 0.0395 sec
-Waiting for 0.0390 sec
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.35428E+21
-Waiting for 0.0393 sec
-Waiting for 0.0392 sec
-Waiting for 1.4495 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.79718E+06
-Waiting for 0.0005 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 20
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.07625E+24
-Waiting for 0.0378 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.33862E+02
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.38443E+04
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 9 26 20 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.28504E+28
-Waiting for 0.0395 sec
-Waiting for 0.0380 sec
-Waiting for 0.0385 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 12
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.63103E+04
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 2.02683E+22
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.02683E+22
-Waiting for 0.0377 sec
-Waiting for 0.0396 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.02907E+04
-Waiting for 0.0394 sec
-Waiting for 0.0536 sec
-Waiting for 0.0386 sec
-Waiting for 0.0385 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.49770E+17
-Waiting for 0.0386 sec
-Waiting for 0.0385 sec
-Waiting for 0.0387 sec
-Waiting for 0.0142 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.50153E+06
-Waiting for 0.0396 sec
-Waiting for 0.0384 sec
-Waiting for 0.0391 sec
-Waiting for 0.0386 sec
-Waiting for 0.0382 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 15 19
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.46592E+12
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 12 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.30873E+02
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.03601E+14
-Waiting for 0.0394 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 1.06071E+10
-Waiting for 0.0397 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 7 23 9 26 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.79528E+06
-Waiting for 0.0440 sec
-Waiting for 0.0379 sec
-Waiting for 0.0386 sec
-Waiting for 0.0397 sec
-Waiting for 0.0145 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 22 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.07273E+06
-Waiting for 0.0390 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -4.37721E+01
-Waiting for 1.4598 sec
-Waiting for 0.0006 sec
-Waiting for 0.0390 sec
-Waiting for 0.0394 sec
-Waiting for 0.0383 sec
-Waiting for 0.0248 sec
-Waiting for 0.7964 sec
-Waiting for 0.0508 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 7 20 11 28
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 5.37883E+16
-Waiting for 0.0004 sec
-Waiting for 0.0524 sec
-Waiting for 0.0398 sec
-Waiting for 0.0389 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 19 27
- #OVERLAPing NOT all corrected 3
- 19 27 20
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0387 sec
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 11 27 14 23
- #OVERLAPing all corrected after 4 random generation
-#OVERLAP evdw after 1.88185E+10
-Waiting for 0.0541 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 1.49535E+20
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 15 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.12592E+13
-Waiting for 0.0381 sec
-Waiting for 0.0396 sec
-Waiting for 0.0387 sec
-Waiting for 0.0388 sec
-Waiting for 0.0394 sec
-Waiting for 0.0383 sec
-Waiting for 0.0169 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 28
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.68686E+11
-Waiting for 0.0393 sec
-Waiting for 1.3819 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 13
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.23096E+05
-Waiting for 0.0074 sec
-Waiting for 0.0394 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 23
- #OVERLAPing all corrected after 6 random generation
-#OVERLAP evdw after 2.82885E+15
-Waiting for 0.0388 sec
-Waiting for 0.0387 sec
-Waiting for 0.0007 sec
-Waiting for 0.0383 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.70155E+10
-Waiting for 0.0380 sec
-Waiting for 0.0399 sec
-Waiting for 0.0384 sec
-Waiting for 0.0386 sec
-Waiting for 0.0391 sec
-Waiting for 0.0389 sec
-Waiting for 0.0007 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.25599E+08
-Waiting for 0.0385 sec
-Waiting for 0.0398 sec
-Waiting for 0.0392 sec
-Waiting for 0.7687 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 9 12 14 24
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.23380E+08
-Waiting for 0.0005 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 18
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 1.02956E+12
-Waiting for 0.0391 sec
-Waiting for 0.0387 sec
-Waiting for 0.0004 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.30688E+11
-Waiting for 0.0397 sec
-Waiting for 0.0382 sec
-Waiting for 0.0381 sec
-Waiting for 0.0007 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 5
- 8 26 9 27 10
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.25372E+08
-Waiting for 0.0384 sec
-Waiting for 0.0004 sec
-Waiting for 0.0394 sec
-Waiting for 0.0380 sec
-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 8.29825E+05
-Waiting for 0.0391 sec
-Waiting for 0.0388 sec
-Waiting for 0.0398 sec
-Waiting for 0.0381 sec
-Waiting for 0.0007 sec
-Waiting for 0.0390 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 11
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.48949E+14
-Waiting for 0.0391 sec
-Waiting for 0.0383 sec
-Waiting for 0.0385 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 4 25 5
- #OVERLAPing all corrected after 5 random generation
-#OVERLAP evdw after 3.17593E+08
-Waiting for 0.0386 sec
-Waiting for 0.0392 sec
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 21
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.38276E+05
-Waiting for 0.0712 sec
-Waiting for 0.2641 sec
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 14 22
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.52020E+04
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 13
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.03217E+08
-Waiting for 0.0388 sec
-#OVERLAP evdw > 1d10 5.05315E+22
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.05315E+22
-Waiting for 0.0385 sec
-Waiting for 0.0383 sec
-Waiting for 1.6459 sec
-Waiting for 0.0006 sec
-Waiting for 0.0383 sec
-Waiting for 0.0380 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.29425E+03
-Waiting for 0.0385 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 7
- 7 23 11 25 12 13 26
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.25614E+11
-Waiting for 0.0380 sec
-Waiting for 0.0379 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 6 27 7 28
- #OVERLAPing NOT all corrected 2
- 7 28
-#OVERLAP evdw after 1.00000E+20
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 7 25 27
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.83634E+17
-Waiting for 0.0393 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 7 27 8 23 9 25
- #OVERLAPing all corrected after 26 random generation
-#OVERLAP evdw after 2.32195E+07
-Waiting for 0.0391 sec
-Waiting for 0.0382 sec
-Waiting for 0.0394 sec
-Waiting for 0.0394 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.15196E+09
-Waiting for 0.0381 sec
-Waiting for 0.0379 sec
-Waiting for 0.0006 sec
-Waiting for 0.0387 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 2 23 11 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.68832E+23
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.18038E+30
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.18038E+30
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 13
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.20489E+11
-Waiting for 0.0395 sec
-Waiting for 0.0386 sec
-Waiting for 0.0382 sec
-Waiting for 0.0398 sec
-Waiting for 0.0007 sec
-Waiting for 0.0390 sec
-Waiting for 0.0382 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 10 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after -2.54207E+01
-Waiting for 0.0379 sec
-Waiting for 0.0383 sec
-Waiting for 0.0398 sec
-Waiting for 0.0393 sec
-Waiting for 0.0386 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.41453E+20
-Waiting for 0.0006 sec
-Waiting for 0.0395 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 2 20 14 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.39121E+11
-Waiting for 0.0386 sec
-Waiting for 0.0387 sec
-Waiting for 0.9558 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 9 22 10 17
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.32280E+05
-Waiting for 0.0274 sec
-Waiting for 0.0380 sec
-Waiting for 0.0380 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 21 20 27
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 2.73502E+13
-Waiting for 0.0389 sec
-Waiting for 1.0137 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 3 27
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.31310E+10
-Waiting for 0.0007 sec
-Waiting for 0.0395 sec
-Waiting for 0.0394 sec
-Waiting for 0.0382 sec
-Waiting for 0.0377 sec
-Waiting for 0.0393 sec
-#OVERLAP evdw > 1d10 7.29561E+20
- #OVERLAPing residues 0
-
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.29561E+20
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.10259E+04
-Waiting for 0.0007 sec
-Waiting for 0.0392 sec
-Waiting for 0.0391 sec
-Waiting for 0.8505 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 3.26250E+18
-Waiting for 0.0025 sec
-Waiting for 0.0390 sec
-Waiting for 0.0389 sec
-Waiting for 0.0387 sec
-Waiting for 0.0006 sec
-Waiting for 0.0395 sec
-Waiting for 0.0394 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 6
- 8 20 9 11 22 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.65874E+06
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 2.25696E+04
-Waiting for 0.0400 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 5 22 9 23
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.00783E+09
-Waiting for 0.0394 sec
-Waiting for 0.0386 sec
-Waiting for 0.0392 sec
-Waiting for 0.0382 sec
-Waiting for 0.0671 sec
-Waiting for 0.0760 sec
-Waiting for 0.0386 sec
-Waiting for 0.0389 sec
-Waiting for 0.0766 sec
-Waiting for 0.0396 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 9 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.05556E+06
-Waiting for 0.0390 sec
-Waiting for 0.0398 sec
-Waiting for 0.0393 sec
-Waiting for 0.0399 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 25
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 3.31178E+05
-Waiting for 0.0389 sec
-Waiting for 0.0387 sec
-Waiting for 0.0392 sec
-Waiting for 0.0380 sec
-Waiting for 0.0007 sec
-Waiting for 0.3824 sec
-Waiting for 0.0006 sec
-Waiting for 0.0385 sec
-Waiting for 0.0383 sec
-Waiting for 0.0523 sec
-Waiting for 1.6858 sec
-Waiting for 0.0006 sec
-Waiting for 0.0398 sec
-Waiting for 0.0388 sec
-Waiting for 0.0393 sec
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 20
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 6.10819E+09
-Waiting for 0.0378 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 23
- #OVERLAPing all corrected after 8 random generation
-#OVERLAP evdw after 4.29107E+12
-Waiting for 0.0379 sec
-Waiting for 0.0384 sec
-Waiting for 0.0595 sec
-Waiting for 0.0386 sec
-Waiting for 0.0007 sec
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 4 28
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 8.11330E+05
-Waiting for 0.0379 sec
-Waiting for 0.0390 sec
-Waiting for 0.2759 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 22
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 3.08463E+11
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 8
- 5 19 7 14 9 13 24 27
- #OVERLAPing all corrected after 2 random generation
-#OVERLAP evdw after 4.45301E+07
-Waiting for 0.0386 sec
-Waiting for 0.0397 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 20 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.18645E+02
-Waiting for 0.0007 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 8 17
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.51561E+09
-Waiting for 0.0383 sec
-Waiting for 0.0378 sec
-Waiting for 0.0379 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 8 27 9
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.52220E+06
-Waiting for 0.0394 sec
-Waiting for 0.0398 sec
-Waiting for 0.0391 sec
-Waiting for 0.0390 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 4 23 6 25
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 3.08261E+22
-Waiting for 0.0008 sec
-Waiting for 0.0384 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 4
- 11 23 13 24
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 5.60100E+10
-Waiting for 0.0387 sec
-Waiting for 0.0386 sec
-Waiting for 0.0394 sec
-Waiting for 0.0715 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 9 23 25
- #OVERLAPing all corrected after 4 random generation
-#OVERLAP evdw after 1.11609E+11
-Waiting for 1.1194 sec
-Waiting for 0.0116 sec
-Waiting for 0.0398 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 3
- 4 29 5
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 4.03875E+02
-Waiting for 0.0006 sec
-Waiting for 0.0389 sec
-Waiting for 0.0398 sec
-Waiting for 0.0387 sec
-Waiting for 0.0379 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
- 19 27
- #OVERLAPing all corrected after 4 random generation
-#OVERLAP evdw after 8.68672E+07
-Waiting for 0.0006 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 13 25
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 1.61688E+09
-Waiting for 0.0391 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 11 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 9.82393E+02
-Waiting for 0.0392 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 2 29
- #OVERLAPing all corrected after 1 random generation
-#OVERLAP evdw after 7.90408E+02
-Waiting for 0.0381 sec
-#OVERLAP evdw > 1d10 1.00000E+20
- #OVERLAPing residues 2
- 7 15
- #OVERLAPing all corrected after 3 random generation
-#OVERLAP evdw after 8.03391E+02
-Waiting for 0.0389 sec
-Waiting for 2.9097 sec
-Waiting for 0.0004 sec
-Waiting for 0.0647 sec
-Waiting for 0.0383 sec
-Waiting for 0.0395 sec
-Waiting for 0.1418 sec
-Waiting for 0.0005 sec
-Waiting for 0.0391 sec
-Waiting for 0.0382 sec
-Waiting for 0.0384 sec
-Waiting for 0.0377 sec
- End of minim, proc 3 time 3404.559827000000
-Processor 3 is finishing work.
- Total time 3435.740501999999 sec
projects / unres.git / blobdiff