--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : small_s.inp
+ Output file : small_s.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 41
+ compiled Fri Feb 15 01:43:03 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.
+
+=========================== Parameters of the MD run ===========================
+
+The units are:
+positions: angstrom, time: 48.9 fs
+velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
+energy: kcal/mol, temperature: K
+
+ Number of time steps: 20000
+ Initial time step of numerical integration: 0.10000 natural units
+ 4.89000 fs
+Maximum acceleration threshold to reduce the time step/increase split number: 5.00000
+Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
+ Maximum velocity threshold to reduce velocities: 20.00000
+ Frequency of property output: 1000
+ Frequency of coordinate output: 300
+Berendsen bath calculation
+ Temperature: 400.00000
+ Coupling constant (tau): 1.00000
+Momenta will be reset at zero every 1000 steps
+
+============================== End of MD run setup =============================
+
+
+Energy-term weights (unscaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 2.794050 (SC-p)
+WELEC= 0.145810 (p-p electr)
+WVDWPP= 0.145810 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.956840 (bending)
+WSCLOC= 0.170100 (SC local)
+WTOR= 2.046980 (torsional)
+WTORD= 1.696240 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 1.218370 (multi-body 3-rd order)
+WCORR4= 1.846150 (multi-body 4th order)
+WCORR5= 0.027300 (multi-body 5th order)
+WCORR6= 0.007410 (multi-body 6th order)
+WSCCOR= 1.000000 (back-scloc correlation)
+WTURN3= 2.913860 (turns, 3rd order)
+WTURN4= 0.731780 (turns, 4th order)
+WTURN6= 0.023910 (turns, 6th order)
+
+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
+
+Energy-term weights (scaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 2.794050 (SC-p)
+WELEC= 0.117327 (p-p electr)
+WVDWPP= 0.145810 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.956840 (bending)
+WSCLOC= 0.170100 (SC local)
+WTOR= 1.647115 (torsional)
+WTORD= 1.058472 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.760276 (multi-body 3-rd order)
+WCORR4= 0.874494 (multi-body 4th order)
+WCORR5= 0.009729 (multi-body 5th order)
+WCORR6= 0.001982 (multi-body 6th order)
+WSCCOR= 0.804656 (back-scloc correlatkion)
+WTURN3= 1.818280 (turns, 3rd order)
+WTURN4= 0.346633 (turns, 4th order)
+WTURN6= 0.006394 (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 3.59866156847500
+ 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
+Initial geometry will be read in.
+
+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 3.800 0.000 0.000 0.743 131.239 -75.725
+ALA 3 3.800 94.222 0.000 0.743 132.313 -78.742
+ALA 4 3.800 126.490 -165.860 0.743 159.389 -84.704
+CYS 5 3.800 126.244 -83.777 1.237 133.758 -88.250
+ALA 6 3.800 93.779 -152.942 0.743 129.396 -78.021
+ALA 7 3.800 91.725 76.612 0.743 131.254 -77.909
+ALA 8 3.800 93.084 81.337 0.743 136.392 -105.856
+ALA 9 3.800 110.117 -98.088 0.743 139.402 -104.794
+ALA 10 3.800 106.661 88.380 0.743 166.703 -78.071
+ALA 11 3.800 125.158 83.555 0.743 127.223 -75.814
+ALA 12 3.800 92.065 175.242 0.743 143.680 -92.666
+ALA 13 3.800 121.336 81.849 0.743 167.362 -82.468
+CYS 14 3.800 124.257 -82.716 1.237 129.965 -104.400
+ALA 15 3.800 95.234 -174.358 0.743 144.535 -81.193
+ALA 16 3.800 130.505 87.291 0.743 164.523 -79.826
+ALA 17 3.800 128.136 -95.560 0.743 129.422 -76.023
+GLY 18 3.800 93.035 -166.188 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.
+********************************************************************************
+
+
+Mesoscopic molecular dynamics (MD) calculation.
+
+********************************************************************************
+
+ Calling chainbuild
+====================MD calculation start====================
+ Initial velocities randomly generated
+ Initial velocities
+ 0 0.39133 0.02679 0.27319 0.00000 0.00000 0.00000
+ 1 -0.17409 -0.26585 -0.21721 0.00000 0.00000 0.00000
+ 2 -0.17148 0.42025 0.20576 -0.07613 0.16475 0.01193
+ 3 -0.01404 -0.36110 -0.46494 -0.31406 0.04480 -0.30309
+ 4 0.15172 0.29663 0.29266 -0.07974 0.11323 0.22586
+ 5 -0.32168 -0.01456 0.05151 -0.17812 -0.01530 -0.02557
+ 6 0.11448 0.13832 0.17223 -0.12900 -0.20376 -0.11786
+ 7 -0.18175 -0.37828 -0.09633 -0.17966 -0.19816 -0.31341
+ 8 -0.02028 0.22735 -0.36928 -0.04858 0.08355 -0.26764
+ 9 0.34459 -0.25203 0.14694 0.01426 -0.12058 -0.21343
+ 10 -0.41200 0.20762 -0.12944 -0.00588 -0.02316 0.01848
+ 11 0.48857 -0.08617 0.25832 0.35227 -0.04402 0.04919
+ 12 -0.32840 -0.19630 -0.27333 -0.07994 -0.13029 -0.14699
+ 13 0.13872 0.24955 0.17068 0.08823 0.11539 0.21615
+ 14 0.18253 0.02951 -0.14956 -0.11740 -0.10145 -0.17371
+ 15 -0.19102 -0.09980 0.23974 0.03607 -0.01130 0.14715
+ 16 0.08092 0.16784 -0.32778 0.01162 0.30480 -0.18318
+ 17 -0.14311 -0.25973 0.34658 -0.44245 -0.17578 0.34891
+ 18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ Calling the zero-angular momentum subroutine
+ vcm right after adjustment:
+ 2.589645510551981E-017 -5.004314973093692E-017 7.698946112451834E-018
+
+
+ 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) 3.80000 0.00000 0.00000 4.23427 0.26509 0.54146
+ALA( 3) 4.07975 -3.78969 0.00000 3.84944 -4.12851 -0.61984
+ALA( 4) 7.20057 -5.82524 0.74634 7.16810 -6.28993 1.32519
+CYS( 5) 9.95934 -6.69343 -1.71850 10.85438 -5.86863 -1.93933
+ALA( 6) 10.94354 -9.87208 0.11659 10.95226 -9.93693 0.85670
+ALA( 7) 7.93052 -11.73539 -1.25812 7.26372 -11.42993 -1.37694
+ALA( 8) 9.63104 -12.45112 -4.58016 9.58961 -13.18824 -4.66373
+ALA( 9) 8.52967 -9.91367 -7.18560 7.78768 -9.87513 -7.18137
+ALA( 10) 10.91675 -6.96931 -6.91613 10.80591 -6.45745 -6.38910
+ALA( 11) 14.32688 -6.75777 -8.57934 14.43169 -6.75048 -9.31487
+ALA( 12) 14.83338 -3.18148 -7.39882 14.29586 -2.73145 -7.64498
+ALA( 13) 16.06566 -2.41552 -3.88672 16.74389 -2.12447 -3.80108
+CYS( 14) 13.83155 -2.29239 -0.81530 13.26104 -3.38733 -0.73922
+ALA( 15) 16.55326 -1.08334 1.54488 17.16950 -1.49838 1.55123
+ALA( 16) 17.72365 2.43759 2.36542 17.49068 2.73823 3.00369
+ALA( 17) 20.62575 4.36050 0.84219 20.60620 4.71218 0.18799
+GLY( 18) 20.56652 7.00708 3.56838 20.56652 7.00708 3.56838
+
+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 3.800 0.000 0.000 0.743 131.239 -75.725
+ALA 3 3.800 94.222 0.000 0.743 132.313 -78.742
+ALA 4 3.800 126.490 -165.860 0.743 159.389 -84.704
+CYS 5 3.800 126.244 -83.777 1.237 133.758 -88.250
+ALA 6 3.800 93.779 -152.942 0.743 129.396 -78.021
+ALA 7 3.800 91.725 76.612 0.743 131.254 -77.909
+ALA 8 3.800 93.084 81.337 0.743 136.392 -105.856
+ALA 9 3.800 110.117 -98.088 0.743 139.402 -104.794
+ALA 10 3.800 106.661 88.380 0.743 166.703 -78.071
+ALA 11 3.800 125.158 83.555 0.743 127.223 -75.814
+ALA 12 3.800 92.065 175.242 0.743 143.680 -92.666
+ALA 13 3.800 121.336 81.848 0.743 167.362 -82.468
+CYS 14 3.800 124.257 -82.716 1.237 129.965 -104.400
+ALA 15 3.800 95.235 -174.359 0.743 144.535 -81.193
+ALA 16 3.800 130.505 87.291 0.743 164.523 -79.826
+ALA 17 3.800 128.136 -95.560 0.743 129.422 -76.024
+GLY 18 3.800 93.035 -166.188 0.000 180.000 180.000
+ SSBOND_E_FORM 0.00 400.0 5 14
+ dyn_ssbond_ene -6.37402588085367
+ SSBOND_FORM 0.00 400.0 5 14
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -3.829796E+01 WEIGHT= 1.000000E+00 (SC-SC)
+EVDW2= 1.587745E+01 WEIGHT= 2.794050E+00 (SC-p)
+EES= -1.637164E+01 WEIGHT= 1.173269E-01 (p-p)
+EVDWPP= -2.422111E+01 WEIGHT= 1.458100E-01 (p-p VDW)
+ESTR= 3.389637E-27 WEIGHT= 1.000000E+00 (stretching)
+EBE= -1.848624E+01 WEIGHT= 1.956840E+00 (bending)
+ESC= -5.330913E+00 WEIGHT= 1.701000E-01 (SC local)
+ETORS= 1.003218E+01 WEIGHT= 1.647115E+00 (torsional)
+ETORSD= 4.005546E-02 WEIGHT= 1.058472E+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= -1.177370E+01 WEIGHT= 8.744941E-01 (multi-body)
+ECORR5= 6.925138E+00 WEIGHT= 9.728750E-03 (multi-body)
+ECORR6= 2.174212E+01 WEIGHT= 1.981519E-03 (multi-body)
+EELLO= 4.608214E+00 WEIGHT= 7.602761E-01 (electrostatic-local)
+ETURN3= 6.231716E+00 WEIGHT= 1.818280E+00 (turns, 3rd order)
+ETURN4= 6.725022E+00 WEIGHT= 3.466334E-01 (turns, 4th order)
+ETURN6= -2.518353E-01 WEIGHT= 6.393807E-03 (turns, 6th order)
+ESCCOR= -1.545899E+01 WEIGHT= 8.046559E-01 (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= -2.536368E+01 (total)
+
+Initial:
+ Kinetic energy 3.83531E+01
+ potential energy -2.53637E+01
+ total energy 1.29894E+01
+
+ maximum acceleration 2.54449E-01
+
+ dyn_ssbond_ene -6.35954084056228
+ dyn_ssbond_ene -6.31183983064908
+ dyn_ssbond_ene -6.33981548799601
+ dyn_ssbond_ene -6.27521937996283
+ dyn_ssbond_ene -6.32674635432831
+ dyn_ssbond_ene -6.25315883104020
+ dyn_ssbond_ene -6.31935158982335
+ dyn_ssbond_ene -6.24070379526757
+ dyn_ssbond_ene -6.31541306398938
+ dyn_ssbond_ene -6.23374348451679
+ dyn_ssbond_ene -6.31129879527893
+ dyn_ssbond_ene -6.22667859418831
+ dyn_ssbond_ene -6.30701063780764
+ dyn_ssbond_ene -6.21952852137294
+ dyn_ssbond_ene -6.30255137692171
+ dyn_ssbond_ene -6.21231655208819
+ dyn_ssbond_ene -6.29792488054705
+ dyn_ssbond_ene -6.20506965479566
+ dyn_ssbond_ene -6.29313624023938
+ dyn_ssbond_ene -6.19786060001748
+ dyn_ssbond_ene -6.28819231368528
+ dyn_ssbond_ene -6.19071366371246
+ dyn_ssbond_ene -6.28310206995108
+ dyn_ssbond_ene -6.18367421299256
+ dyn_ssbond_ene -6.27251752582078
+ dyn_ssbond_ene -6.16988960715457
+ dyn_ssbond_ene -6.03986099111339
+ dyn_ssbond_ene -5.88491519082840
+ dyn_ssbond_ene -5.70594372522690
+ dyn_ssbond_ene -5.79839520800048
+ dyn_ssbond_ene -5.60885937563180
+ dyn_ssbond_ene -5.75304188150283
+ dyn_ssbond_ene -5.55913070073116
+ dyn_ssbond_ene -5.72991647706934
+ dyn_ssbond_ene -5.53452198750334
+ dyn_ssbond_ene -5.70655201722937
+ dyn_ssbond_ene -5.50997927629409
+ dyn_ssbond_ene -5.68299107082511
+ dyn_ssbond_ene -5.48575147428346
+ dyn_ssbond_ene -5.65928742399569
+ dyn_ssbond_ene -5.46198701395570
+ dyn_ssbond_ene -5.63550548743018
+ dyn_ssbond_ene -5.43873086539193
+ dyn_ssbond_ene -5.61171739567517
+ dyn_ssbond_ene -5.41609408102929
+ dyn_ssbond_ene -5.58800327967512
+ dyn_ssbond_ene -5.39437056540067
+ dyn_ssbond_ene -5.56445423217312
+ dyn_ssbond_ene -5.37370983330998
+ dyn_ssbond_ene -5.54116804388639
+ dyn_ssbond_ene -5.35415109520377
+ dyn_ssbond_ene -5.51824288655502
+ dyn_ssbond_ene -5.33578809817899
+ dyn_ssbond_ene -5.49577400757135
+ dyn_ssbond_ene -5.31866299443249
+ dyn_ssbond_ene -5.45184216448552
+ dyn_ssbond_ene -5.28167231982055
+ dyn_ssbond_ene -5.40927014448464
+ dyn_ssbond_ene -5.24774787461342
+ dyn_ssbond_ene -5.36845614907425
+ dyn_ssbond_ene -5.21703149262308
+ dyn_ssbond_ene -5.29153221160212
+ dyn_ssbond_ene -5.15592706132322
+ dyn_ssbond_ene -5.25605807216488
+ dyn_ssbond_ene -5.13222088037983
+ dyn_ssbond_ene -5.22328588548271
+ dyn_ssbond_ene -5.11097214556177
+ dyn_ssbond_ene -5.21946241758290
+ dyn_ssbond_ene -5.11377140609822
+ dyn_ssbond_ene -5.21583863283199
+ dyn_ssbond_ene -5.11642272315231
+ dyn_ssbond_ene -5.21411914995414
+ dyn_ssbond_ene -5.12032301750071
+ dyn_ssbond_ene -5.21248491168024
+ dyn_ssbond_ene -5.12400175281563
+ dyn_ssbond_ene -5.21093143283096
+ dyn_ssbond_ene -5.12747104573957
+ dyn_ssbond_ene -5.20945445501714
+ dyn_ssbond_ene -5.13074240636792
+ dyn_ssbond_ene -5.20804993709048
+ dyn_ssbond_ene -5.13382677593406
+ dyn_ssbond_ene -5.20671404598284
+ dyn_ssbond_ene -5.13673458471163
+ dyn_ssbond_ene -5.20544314792320
+ dyn_ssbond_ene -5.13947574187755
+ dyn_ssbond_ene -5.20423379999007
+ dyn_ssbond_ene -5.14205970891615
+ dyn_ssbond_ene -5.20308274199837
+ dyn_ssbond_ene -5.14449547303108
+ dyn_ssbond_ene -5.20198688867287
+ dyn_ssbond_ene -5.14679162422673
+ dyn_ssbond_ene -5.20094332211258
+ dyn_ssbond_ene -5.14895633388101
+ dyn_ssbond_ene -5.19994928450343
+ dyn_ssbond_ene -5.15099739841045
+ dyn_ssbond_ene -5.19900217107202
+ dyn_ssbond_ene -5.15292225766123
+ dyn_ssbond_ene -5.19809952326165
+ dyn_ssbond_ene -5.15473797121474
+ dyn_ssbond_ene -5.19723902209694
+ dyn_ssbond_ene -5.15645128991338
+ dyn_ssbond_ene -5.19641848174932
+ dyn_ssbond_ene -5.15806862375810
+ dyn_ssbond_ene -5.19563584327058
+ dyn_ssbond_ene -5.15959606346974
+ dyn_ssbond_ene -5.19488916849016
+ dyn_ssbond_ene -5.16103938482464
+ dyn_ssbond_ene -5.19417663406716
+ dyn_ssbond_ene -5.16240410878032
+ dyn_ssbond_ene -5.19349652571522
+ dyn_ssbond_ene -5.16369540554268
+ dyn_ssbond_ene -5.19284723254888
+ dyn_ssbond_ene -5.16491820194984
+ dyn_ssbond_ene -5.19222724159930
+ dyn_ssbond_ene -5.16607714752439
+ dyn_ssbond_ene -5.19163513247983
+ dyn_ssbond_ene -5.16717662012631
+ dyn_ssbond_ene -5.19106957220310
+ dyn_ssbond_ene -5.16822073501873
+ dyn_ssbond_ene -5.19052931015589
+ dyn_ssbond_ene -5.16921337267197
+ dyn_ssbond_ene -5.19001317324455
+ dyn_ssbond_ene -5.17015815770821
+ dyn_ssbond_ene -5.18952006120296
+ dyn_ssbond_ene -5.17105849253512
+ dyn_ssbond_ene -5.18904894208026
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+Momenta zeroed out, time 26.49
+ dyn_ssbond_ene -6.13534154832054
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+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 3.12500E-02
+ Energy & gradient evaluation: 1.86797E+01
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 1.94375E+01
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 19.4921875000000 sec
projects / unres.git / blobdiff