-------------------------------------------------------------------------------- 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 SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat 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 -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 03/28/12 23:29 by czarek ++++ Compile info ++++ Version 3.1 build 47 compiled Fri Feb 15 08:14:44 2013 compiled by czarek@piasek3 OS name: Linux OS release: 2.6.32-42-generic OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012 flags: INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -O3 -ip -w FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ... GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP... E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR... E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort... ++++ End of compile info ++++ 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 MPI: node= 0 iseed(4)= 0 0 -16 -62756 ran_num 6.422640197456531E-013 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 2 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) WSCCOR= 0.000000 (back-scloc correlation) 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) WSCCOR= 0.000000 (back-scloc correlatkion) 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 Nres: 18 Backbone and SC coordinates as read from the PDB 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 nsup= 18 nstart_sup= 1 After sideadd Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta 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 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 Gamma Dsc Alpha Beta 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 Processor 0 CG group 0 absolute rank 0 nhpb 0 link_start= 1 link_end 0 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Checking energy gradient calculation. ******************************************************************************** nset 0 nfrag 0 npair 0 nfrag_back 0 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 Gamma Dsc Alpha Beta 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 0.000 180.000 180.000 SSBOND_E_FORM 1.00 300.0 5 14 -2.45807230412659 1.80470453017382 1.51703832903295 1.36361780614768 -1.07966110591645 -8.24037709937597 -0.583413722888288 2.94514699746781 0.324010167381677 0.909409858784598 -0.290847491518841 -3.27083700293583 dyn_ssbond_ene -6.26042659661812 SSBOND_FORM 1.00 300.0 5 14 Virtual-chain energies: EVDW= -3.549037E+01 WEIGHT= 1.000000E+00 (SC-SC) EVDW2= 0.000000E+00 WEIGHT= 0.000000E+00 (SC-p) EES= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p) EVDWPP= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p VDW) ESTR= 1.857136E+01 WEIGHT= 0.000000E+00 (stretching) EBE= 0.000000E+00 WEIGHT= 0.000000E+00 (bending) ESC= 5.355337E+01 WEIGHT= 0.000000E+00 (SC local) ETORS= 0.000000E+00 WEIGHT= 0.000000E+00 (torsional) ETORSD= 0.000000E+00 WEIGHT= 0.000000E+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) ECORR4= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) EELLO= 0.000000E+00 WEIGHT= 0.000000E+00 (electrostatic-local) ETURN3= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 3rd order) ETURN4= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr) 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) Uconst 0.000000000000000E+000 Uconst_back 0.000000000000000E+000 Geometry of the virtual chain. Res d Theta Gamma Dsc Alpha Beta 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 0.000 180.000 180.000 Calling CHECK_ECARTINT. -2.45807230412659 1.80470453017382 1.51703832903295 1.36361780614768 -1.07966110591645 -8.24037709937597 -0.583413722888288 2.94514699746781 0.324010167381677 0.909409858784598 -0.290847491518841 -3.27083700293583 dyn_ssbond_ene -6.26042659661812 Virtual-chain energies: EVDW= -3.549037E+01 WEIGHT= 1.000000E+00 (SC-SC) EVDW2= 0.000000E+00 WEIGHT= 0.000000E+00 (SC-p) EES= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p) EVDWPP= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p VDW) ESTR= 1.857136E+01 WEIGHT= 0.000000E+00 (stretching) EBE= 0.000000E+00 WEIGHT= 0.000000E+00 (bending) ESC= 5.355337E+01 WEIGHT= 0.000000E+00 (SC local) ETORS= 0.000000E+00 WEIGHT= 0.000000E+00 (torsional) ETORSD= 0.000000E+00 WEIGHT= 0.000000E+00 (double torsional) EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.) ECORR4= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body) EELLO= 0.000000E+00 WEIGHT= 0.000000E+00 (electrostatic-local) ETURN3= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 3rd order) ETURN4= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr) 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) enter cartgrad exit cartgrad 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 4 0.00000 0.00000 0.00000 5 0.00000 0.00000 0.00000 6 0.00000 0.00000 0.00000 7 0.00000 0.00000 0.00000 8 0.00000 0.00000 0.00000 9 0.00000 0.00000 0.00000 10 0.00000 0.00000 0.00000 11 0.00000 0.00000 0.00000 12 0.00000 0.00000 0.00000 13 0.00000 0.00000 0.00000 14 0.00000 0.00000 0.00000 15 0.00000 0.00000 0.00000 16 0.00000 0.00000 0.00000 17 0.00000 0.00000 0.00000 18 0.00000 0.00000 0.00000 Gradient in virtual-bond and SC vectors -5.30343170176062 3.55140758761203 3.02387792575158 2.82132574149277 -2.00727956280365 -16.6814439972252 -1.44578264686287 5.85075012714655 0.657311949122939 2.15449883331367 -6.235903949315585E-002 -6.74296779838069 dyn_ssbond_ene -6.26042659661812 -8.14879109939467 5.29811064505025 4.53071752247023 4.27903367683787 -2.93489801969087 -25.1225108950744 -2.30815157083746 8.75635325682529 0.990613730864206 3.39958780784275 0.166129412532525 -10.2150985938256 dyn_ssbond_ene -6.26042659661811 -10.9941504970287 7.04481370248847 6.03755711918887 5.73674161218297 -3.86251647657807 -33.5635777929237 -3.17052049481205 11.6619563865040 1.32391551260547 4.64467678237184 0.394617864558206 -13.6872293892704 dyn_ssbond_ene -6.26042659661811 -13.8395098946628 8.79151675992668 7.54439671590751 7.19444954752807 -4.79013493346528 -42.0046446907729 -4.03288941878664 14.5675595161828 1.65721729434674 5.88976575690091 0.623106316583891 -17.1593601847153 dyn_ssbond_ene -6.26042659661812 -16.6848692922968 10.5382198173649 9.05123631262612 8.65215748287311 -5.71775339035253 -50.4457115886220 -4.89525834276121 17.4731626458615 1.99051907608794 7.13485473142997 0.851594768609562 -20.6314909801601 dyn_ssbond_ene -6.26042659661812 -19.5302286899308 12.2849228748031 10.5580759093447 10.1098654182182 -6.64537184723979 -58.8867784864711 -5.75762726673577 20.3787657755402 2.32382085782915 8.37994370595903 1.08008322063523 -24.1036217756049 dyn_ssbond_ene -6.26042659661812 -22.3755880875648 14.0316259322413 12.0649155060634 11.5675733535633 -7.57299030412700 -67.3278453843204 -6.61999619071036 23.2843689052190 2.65712263957041 9.62503268048810 1.30857167266091 -27.5757525710498 dyn_ssbond_ene -6.26042659661812 -25.2209474851989 15.7783289896795 13.5717551027820 13.0252812889083 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-619.901061600699 380.839267974668 328.501230848132 317.686239942033 -202.372866033590 -1839.95189439393 -187.717470220202 633.461026134725 72.6504968022903 271.093717351621 49.2911467052158 -756.723219782170 dyn_ssbond_ene -6.26042659661812 -622.746420998334 382.585971032107 330.008070444850 319.143947877378 -203.300484490478 -1848.39296129177 -188.579839144177 636.366629264404 72.9837985840316 272.338806326150 49.5196351572415 -760.195350577616 dyn_ssbond_ene -6.26042659661812 -625.591780395968 384.332674089545 331.514910041569 320.601655812723 -204.228102947365 -1856.83402818962 -189.442208068152 639.272232394083 73.3171003657728 273.583895300679 49.7481236092672 -763.667481373061 dyn_ssbond_ene -6.26042659661812 -628.437139793603 386.079377146984 333.021749638288 322.059363748069 -205.155721404252 -1865.27509508747 -190.304576992126 642.177835523761 73.6504021475141 274.828984275208 49.9766120612929 -767.139612168506 dyn_ssbond_ene -6.26042659661812 -631.282499191237 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6.10671E-01 0.00000E+00 0.00000E+00 0.00000E+00 3.07949E-02-1.83191E-01 6.10671E-01 NaN NaN NaN 1.00000E+00 1.00000E+00 1.00000E+00 CG processor 0 is finishing work. Total wall clock time 4.687500000000000E-002 sec