--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : small.inp
+ Output file : small.out_GB000
+
+ Sidechain potential file :
+ /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
+ 10-8k
+ SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
+ Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
+ Threading database :
+ /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+ time after openunits 8.216000000174972E-003
+ ### LAST MODIFIED 6/23/05 7:29PM by czarek
+ ++++ Compile info ++++
+ Version 2.2 build 2853
+ compiled Wed Mar 28 23:45:50 2007
+ compiled by mchinchio@matrix
+ OS name: Linux
+ OS release: 2.4.20-28.7smp
+ OS version: #1 SMP Thu Dec 18 11:18:31 EST 2003
+ flags:
+ FC = mpif90
+ UNRES_BIN = ${HOME}/UNRES/NEW/bin/unres_REMD_in...
+ OPT = -O3 -w -pc64 -tpp6 -ip
+ FFLAGS = -c ${OPT}
+ FFLAGSE = -c -O3 -w -pc64 -tpp6 -ipo -ipo_obj -...
+ CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DS...
+ LIBS = -Lxdrf -lxdrf
+ objectCSA = unres_CSA.o arcos.o cartprint.o cha...
+ ++++ End of compile info ++++
+ ntortyp 3
+
+Potential is GB , exponents are 6 12
+
+Disulfide bridge parameters:
+S-S bridge energy: -5.50
+d0cm: 3.78 akcm: 15.10
+akth: 11.00 akct: 12.00
+v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
+Random seed: -1111333. -1111333
+ MPI: node= 0 iseed(4)= 0 0 -16
+ -62756
+ ran_num 0.920179675082336
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 60.0
+ RESCALE_MODE 1
+Library routine used to diagonalize matrices.
+
+Energy-term weights (unscaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 0.000000 (SC-p)
+WELEC= 0.000000 (p-p electr)
+WVDWPP= 0.000000 (p-p VDW)
+WBOND= 0.000000 (stretching)
+WANG= 0.000000 (bending)
+WSCLOC= 0.000000 (SC local)
+WTOR= 0.000000 (torsional)
+WTORD= 0.000000 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.000000 (multi-body 3-rd order)
+WCORR4= 0.000000 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WTURN3= 0.000000 (turns, 3rd order)
+WTURN4= 0.000000 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 0.000000 (SC-p)
+WELEC= 0.000000 (p-p electr)
+WVDWPP= 0.000000 (p-p VDW)
+WBOND= 0.000000 (stretching)
+WANG= 0.000000 (bending)
+WSCLOC= 0.000000 (SC local)
+WTOR= 0.000000 (torsional)
+WTORD= 0.000000 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.000000 (multi-body 3-rd order)
+WCORR4= 0.000000 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WTURN3= 0.000000 (turns, 3rd order)
+WTURN4= 0.000000 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ Parameters of the SS-bond potential:
+ D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
+ 11.0000000000000 AKCT 12.0000000000000
+ V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
+ 13.7000000000000
+ EBR -5.50000000000000 SS_DEPTH -6.90133843152500
+ HT -1.40133843152500
+PDB data will be read from file ss.pdb
+ 1 10 GLY 18.887 -10.163 -10.608
+ 2 9 ALA 18.562 -9.885 -6.834
+ 3 9 ALA 16.754 -11.361 -3.915
+ 4 9 ALA 16.762 -9.897 -0.433
+ 5 1 CYS 15.755 -12.524 2.082
+ 6 9 ALA 15.104 -12.916 5.816
+ 7 9 ALA 12.233 -15.298 5.159
+ 8 9 ALA 12.615 -18.906 4.131
+ 9 9 ALA 9.909 -21.356 3.181
+ 10 9 ALA 10.743 -20.954 -0.478
+ 11 9 ALA 12.566 -23.869 -1.971
+ 12 9 ALA 15.810 -21.927 -1.726
+ 13 9 ALA 18.582 -20.075 0.198
+ 14 1 CYS 19.577 -16.394 -0.296
+ 15 9 ALA 22.406 -14.224 1.116
+ 16 9 ALA 22.651 -10.366 0.632
+ 17 9 ALA 25.991 -8.590 0.178
+ 18 10 GLY 26.757 -7.435 -3.316
+ Nres: 18
+ 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608
+ 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608
+ 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836
+ 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328
+ 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487
+ 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257
+ 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590
+ 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861
+ 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212
+ 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915
+ 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616
+ 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426
+ 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255
+ 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508
+ 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199
+ 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945
+ 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306
+ 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316
+
+Internal coordinates calculated from crystal structure.
+ Res dvb Theta Phi Dsc_id Dsc Alpha Omega
+ALA 2 3.798 0.000 0.000 0.743 0.812 126.829 -76.902
+ALA 3 3.737 142.050 0.000 0.743 0.749 137.463 -84.306
+ALA 4 3.777 124.464 -169.125 0.743 0.705 105.294 -78.108
+CYS 5 3.774 110.120 -160.528 1.237 1.293 158.619 -104.565
+ALA 6 3.811 140.379 -177.281 0.743 0.706 135.838 -82.329
+ALA 7 3.788 91.388 142.499 0.743 0.772 126.337 -76.931
+ALA 8 3.771 124.902 75.891 0.743 0.824 113.900 -118.360
+ALA 9 3.772 128.130 -174.931 0.743 0.686 107.064 -87.141
+ALA 10 3.774 90.943 102.826 0.743 0.774 157.826 -59.303
+ALA 11 3.748 114.254 105.902 0.743 0.693 119.632 -54.909
+ALA 12 3.789 89.544 -101.667 0.743 0.741 155.157 -110.619
+ALA 13 3.849 153.580 60.970 0.743 0.755 140.632 -99.009
+CYS 14 3.845 125.646 -120.233 1.237 1.313 150.049 -92.166
+ALA 15 3.835 133.262 -173.688 0.743 0.743 134.737 -34.633
+ALA 16 3.896 124.125 -171.229 0.743 0.766 131.592 -41.437
+ALA 17 3.810 122.109 -144.160 0.743 0.617 138.711 -49.120
+nsup= 18 nstart_sup= 1
+Contact map:
+ 1 CYS 14 ALA 3
+ 2 CYS 14 CYS 5
+ ITEL
+ 1 10 1
+ 2 9 1
+ 3 9 1
+ 4 9 1
+ 5 1 1
+ 6 9 1
+ 7 9 1
+ 8 9 1
+ 9 9 1
+ 10 9 1
+ 11 9 1
+ 12 9 1
+ 13 9 1
+ 14 1 1
+ 15 9 1
+ 16 9 1
+ 17 9 1
+ ns= 2 iss: 5 14
+ nss= 0 ihpb,jhpb:
+Boundaries in phi angle sampling:
+GLY 1 -180.0 180.0
+ALA 2 -180.0 180.0
+ALA 3 -180.0 180.0
+ALA 4 -180.0 180.0
+CYS 5 -180.0 180.0
+ALA 6 -180.0 180.0
+ALA 7 -180.0 180.0
+ALA 8 -180.0 180.0
+ALA 9 -180.0 180.0
+ALA 10 -180.0 180.0
+ALA 11 -180.0 180.0
+ALA 12 -180.0 180.0
+ALA 13 -180.0 180.0
+CYS 14 -180.0 180.0
+ALA 15 -180.0 180.0
+ALA 16 -180.0 180.0
+ALA 17 -180.0 180.0
+GLY 18 -180.0 180.0
+ NZ_START= 1 NZ_END= 18
+ IZ_SC= 0
+
+Geometry of the virtual chain.
+ Res d Theta Phi Dsc Alpha Omega
+GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
+ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
+ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
+ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
+CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
+ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
+ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
+ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
+ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
+ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
+ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
+ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
+ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
+CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
+ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
+ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
+ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
+GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
+
+The chain contains 2 disulfide-bridging cysteines.
+ 5 14
+ Running with dynamic disulfide-bond formation
+Checking energy gradient calculation.
+
+********************************************************************************
+
+
+
+ alpha-carbon coordinates centroid coordinates
+ X Y Z X Y Z
+GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ALA( 2) -0.32500 0.27800 3.77400 -0.53400 1.02900 4.00000
+ALA( 3) -2.13300 -1.19800 6.69300 -2.02700 -1.93500 6.77200
+ALA( 4) -2.12500 0.26600 10.17500 -2.74200 0.59100 10.28000
+CYS( 5) -3.13200 -2.36100 12.69000 -2.83600 -3.47000 12.09500
+ALA( 6) -3.78300 -2.75300 16.42400 -3.92200 -2.21900 16.86500
+ALA( 7) -6.65400 -5.13500 15.76700 -7.13500 -4.93300 15.19800
+ALA( 8) -6.27200 -8.74300 14.73900 -5.89100 -8.72700 15.46900
+ALA( 9) -8.97800 -11.19300 13.78900 -9.55400 -10.82200 13.82000
+ALA( 10) -8.14400 -10.79100 10.13000 -8.03700 -10.16100 9.69300
+ALA( 11) -6.32100 -13.70600 8.63700 -6.15600 -13.89900 7.99200
+ALA( 12) -3.07700 -11.76400 8.88200 -3.11300 -11.52400 8.18200
+ALA( 13) -0.30500 -9.91200 10.80600 0.26300 -10.40600 10.86300
+CYS( 14) 0.69000 -6.23100 10.31200 -0.39300 -5.51900 10.10000
+ALA( 15) 3.51900 -4.06100 11.72400 4.25000 -3.95700 11.80700
+ALA( 16) 3.76400 -0.20300 11.24000 3.59400 0.47500 11.55300
+ALA( 17) 7.10400 1.57300 10.78600 7.70200 1.49400 10.91400
+GLY( 18) 7.87000 2.72800 7.29200 7.87000 2.72800 7.29200
+
+Geometry of the virtual chain.
+ Res d Theta Phi Dsc Alpha Omega
+GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
+ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
+ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
+ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
+CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
+ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
+ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
+ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
+ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
+ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
+ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
+ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
+ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
+CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
+ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
+ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
+ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
+GLY 18 3.759 115.636 105.386 0.000 NaN 180.000
+ SSBOND_E_FORM 0.00 300.0 5 14
+ SSBOND_FORM 0.00 300.0 5 14
+
+Virtual-chain energies:
+
+EVDW= -3.549037E+01 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p)
+EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p)
+EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW)
+ESTR= 1.857136E+01 WEIGHT= 0.000000D+00 (stretching)
+EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending)
+ESC= 5.355337E+01 WEIGHT= 0.000000D+00 (SC local)
+ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional)
+ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
+ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
+ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -3.549037E+01 (total)
+
+Geometry of the virtual chain.
+ Res d Theta Phi Dsc Alpha Omega
+GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
+ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
+ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
+ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
+CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
+ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
+ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
+ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
+ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
+ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
+ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
+ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
+ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
+CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
+ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
+ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
+ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
+GLY 18 3.759 115.636 105.386 0.000 NaN 180.000
+ Analytical (upper) and numerical (lower) gradient of theta
+
+ 3 -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436
+ -0.17822 -0.19379 -0.00107 0.12874 0.16734 0.16436
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 4 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329
+ 0.08953 0.19831 0.15573 -0.15572 -0.19724 0.08329
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 5 -0.07544 -0.23387 0.09850 0.02650 0.17696 0.19546
+ -0.07544 -0.23387 0.09850 0.02650 0.17697 0.19546
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 6 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636
+ 0.01442 0.18008 0.19387 -0.05566 -0.25387 -0.03636
+ 0.99997 1.00000 1.00000 1.00001 1.00000 1.00000
+
+ 7 -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988
+ -0.19788 -0.16442 -0.05176 -0.04027 -0.02314 0.25988
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 8 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565
+ 0.17220 -0.19216 -0.05581 -0.26381 -0.02632 -0.00565
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00004
+
+ 9 -0.26294 -0.01981 -0.02816 0.18343 -0.18730 -0.03947
+ -0.26294 -0.01981 -0.02816 0.18344 -0.18730 -0.03947
+ 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001
+
+ 10 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251
+ 0.06172 0.03108 -0.25595 -0.19107 -0.17258 -0.06251
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 11 0.11496 -0.23871 -0.00002 0.00620 0.12465 -0.23580
+ 0.11496 -0.23871 -0.00002 0.00620 0.12465 -0.23580
+ 1.00000 1.00000 1.00040 0.99998 1.00000 1.00000
+
+ 12 0.22947 0.13510 0.01641 0.13017 -0.20419 -0.10500
+ 0.22947 0.13510 0.01641 0.13017 -0.20419 -0.10500
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 13 -0.02765 0.01312 0.26216 0.12335 0.04768 -0.22362
+ -0.02765 0.01312 0.26216 0.12335 0.04768 -0.22362
+ 1.00000 0.99996 1.00000 1.00000 0.99999 1.00000
+
+ 14 -0.05144 0.21642 -0.13420 0.18222 -0.02457 0.18394
+ -0.05144 0.21642 -0.13420 0.18222 -0.02457 0.18394
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 15 0.20013 -0.03223 0.16295 -0.08838 0.20395 -0.13637
+ 0.20013 -0.03223 0.16295 -0.08838 0.20395 -0.13637
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 16 -0.11056 0.21194 -0.10420 0.21780 0.00320 0.13578
+ -0.11056 0.21194 -0.10420 0.21780 0.00320 0.13578
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 17 0.25552 -0.01825 -0.01610 -0.12490 0.23007 -0.01887
+ 0.25552 -0.01825 -0.01610 -0.12490 0.23007 -0.01887
+ 1.00000 1.00000 1.00001 1.00000 1.00000 1.00001
+
+ 18 -0.05109 0.03074 -0.25561 0.23267 0.09832 0.08351
+ -0.05109 0.03074 -0.25561 0.23267 0.09832 0.08351
+ 1.00000 0.99999 1.00000 1.00000 1.00000 1.00000
+
+ Analytical (upper) and numerical (lower) gradient of gamma
+ 4 0.31299 -0.28811 0.04818 -0.10230 0.13119 0.00297 -0.25968 0.17432 -0.07270
+ 0.31299 -0.28811 0.04818 -0.10230 0.13119 0.00297 -0.25968 0.17432 -0.07270
+ 1.00000 1.00000 1.00000 1.00000 1.00000 0.99999 1.00000 1.00000 1.00000
+
+ 5 -0.26245 0.17618 -0.07347 0.05398 -0.07309 0.03061 0.27052 -0.07436 0.03064
+ -0.26245 0.17618 -0.07347 0.05398 -0.07309 0.03061 0.27052 -0.07436 0.03064
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
+ 6 0.27026 -0.07429 0.03061 0.21493 -0.04852 0.03538 -0.39597 0.09527 -0.05903
+ 0.27026 -0.07429 0.03061 0.21493 -0.04852 0.03538 -0.39597 0.09527 -0.05903
+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
+
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+
+ Analytical (upper) and numerical (lower) gradient of alpha
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+
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+
+ Analytical (upper) and numerical (lower) gradient of omega
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+
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+
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+
+ 13 0.09197 -0.15531 0.01700 0.24301 -0.06954 -0.02869 1.35231 1.57833 0.20318
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+
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+
+ 15 0.22787 -0.11161 -0.28503 0.02031 0.01173 0.10377 -0.33116 1.16452 1.45742
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+
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+
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+ 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99998 1.00001 1.00001
+
+ Calling CHECK_ECARTINT.
+
+Virtual-chain energies:
+
+EVDW= -3.549038E+01 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 0.000000E+00 WEIGHT= 0.000000D+00 (SC-p)
+EES= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p)
+EVDWPP= 0.000000E+00 WEIGHT= 0.000000D+00 (p-p VDW)
+ESTR= 1.857123E+01 WEIGHT= 0.000000D+00 (stretching)
+EBE= 0.000000E+00 WEIGHT= 0.000000D+00 (bending)
+ESC= 5.355328E+01 WEIGHT= 0.000000D+00 (SC local)
+ETORS= 0.000000E+00 WEIGHT= 0.000000D+00 (torsional)
+ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
+ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
+ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -3.549038E+01 (total)
+ 1 0.00000 0.00000 0.00000
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+ 16 0.00000 0.00000 0.00000
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+ 18 0.00000 0.00000 0.00000
+
+Gradient in virtual-bond and SC vectors
+
+ 0 0.00000E+00 0.00000E+00-3.55271E-10 0.00000E+00 0.00000E+00 0.00000E+00
+ 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
+ NaN NaN -Infinity NaN NaN NaN
+
+ 1-2.39151E-02-1.16421E-02 2.61802E-01 2.39151E-02 1.16421E-02-2.61802E-01
+ -2.39151E-02-1.16421E-02 2.61802E-01 2.39151E-02 1.16421E-02-2.61802E-01
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+
+ 2-2.65095E-01-2.29704E-01 5.50483E-01 1.15694E-02 9.48724E-02-9.16598E-02
+ -2.65095E-01-2.29704E-01 5.50483E-01 1.15694E-02 9.48724E-02-9.16598E-02
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+
+ 3 1.10970E-01 9.81528E-01-3.54706E-01-8.60747E-01-1.07253E+00 2.84949E+00
+ 1.10970E-01 9.81528E-01-3.54706E-01-8.60747E-01-1.07253E+00 2.84949E+00
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 4 4.78539E-01 1.35953E+00-2.43322E+00-1.12562E+00-1.57768E+00 1.33736E+00
+ 4.78539E-01 1.35953E+00-2.43322E+00-1.12562E+00-1.57768E+00 1.33736E+00
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 5 1.34091E+00-1.54607E+00-2.76652E+00-2.84536E+00 1.74670E+00 1.50684E+00
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+
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+ 7.34243E-01-2.04902E+00-2.93979E+00-3.65710E-01 3.45535E-01 5.73949E-02
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 7 1.51959E+00-1.06446E+00-3.20817E+00-4.19449E-01 7.06181E-02 3.33669E-01
+ 1.51959E+00-1.06446E+00-3.20817E+00-4.19449E-01 7.06181E-02 3.33669E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 8 1.17292E+00-1.96136E+00-3.72774E+00-2.58022E-01 6.85048E-01 8.39816E-01
+ 1.17292E+00-1.96136E+00-3.72774E+00-2.58022E-01 6.85048E-01 8.39816E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 9 1.99147E+00-1.40547E+00-4.21963E+00-2.53448E-01 3.53366E-01 1.10117E-01
+ 1.99147E+00-1.40547E+00-4.21963E+00-2.53448E-01 3.53366E-01 1.10117E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 10 2.56487E+00-1.73581E+00-3.61085E+00-4.43607E-01 4.24139E-01-4.41783E-01
+ 2.56487E+00-1.73581E+00-3.61085E+00-4.43607E-01 4.24139E-01-4.41783E-01
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+
+ 11 2.05532E+00-1.43129E+00-3.32699E+00 3.36917E-01 7.93817E-01-6.56672E-01
+ 2.05532E+00-1.43129E+00-3.32699E+00 3.36917E-01 7.93817E-01-6.56672E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 12 2.68737E+00-5.10665E-01-2.69936E+00-8.27678E-03-6.12278E-01-5.53990E-01
+ 2.68737E+00-5.10665E-01-2.69936E+00-8.27678E-03-6.12278E-01-5.53990E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 13 1.92060E+00 4.82286E-01-3.31603E+00 1.12496E+00-6.83366E-01-2.69600E-01
+ 1.92060E+00 4.82286E-01-3.31603E+00 1.12496E+00-6.83366E-01-2.69600E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 14 6.75513E-01 2.53797E-01 1.56100E-01 1.45771E+00-9.27618E-01-8.44107E+00
+ 6.75513E-01 2.53797E-01 1.56100E-01 1.45771E+00-9.27618E-01-8.44107E+00
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ 15 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00175E-02
+ 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00176E-02
+ 1.00000E+00 1.00000E+00 9.99998E-01 1.00000E+00 1.00000E+00 9.99998E-01
+
+ 16-1.22808E+00-3.30471E-01 3.36544E-01 2.17272E+00 7.06493E-01-4.08773E-02
+ -1.22801E+00-3.30442E-01 3.36524E-01 2.17265E+00 7.06462E-01-4.08526E-02
+ 1.00006E+00 1.00009E+00 1.00006E+00 1.00003E+00 1.00004E+00 1.00060E+00
+
+ 17 3.07949E-02-1.83191E-01 6.10671E-01-8.89821E-01 1.20160E+00-1.16578E+00
+ 3.07966E-02-1.83176E-01 6.10629E-01-8.89761E-01 1.20153E+00-1.16571E+00
+ 9.99947E-01 1.00008E+00 1.00007E+00 1.00007E+00 1.00006E+00 1.00006E+00
+
+ 18 0.00000E+00 0.00000E+00 0.00000E+00 3.07949E-02-1.83191E-01 6.10671E-01
+ 0.00000E+00 0.00000E+00 0.00000E+00 3.07966E-02-1.83176E-01 6.10629E-01
+ NaN NaN NaN 9.99947E-01 1.00008E+00 1.00007E+00
+
+Processor 0 is finishing work.
+ Total time 3.239699999994627E-002 sec
projects / unres.git / blobdiff