-------------------------------------------------------------------------------- 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 dyn_ssbond_ene -5.17191755066762 dyn_ssbond_ene -5.18859884790563 dyn_ssbond_ene -5.17273830331008 dyn_ssbond_ene -5.18816887054282 dyn_ssbond_ene -5.17352348562227 dyn_ssbond_ene -5.18775815771783 dyn_ssbond_ene -5.17427567864502 dyn_ssbond_ene -5.18736590925724 dyn_ssbond_ene -5.17499724369484 dyn_ssbond_ene -5.18699137350094 dyn_ssbond_ene -5.17569038314603 dyn_ssbond_ene -5.18663384391651 dyn_ssbond_ene -5.17635713222666 dyn_ssbond_ene -5.18629265590304 dyn_ssbond_ene -5.17699937472744 dyn_ssbond_ene -5.18596718378685 dyn_ssbond_ene -5.17761882958457 dyn_ssbond_ene -5.18565683799329 dyn_ssbond_ene -5.17821708838840 dyn_ssbond_ene -5.18536106240584 dyn_ssbond_ene -5.17879562218043 dyn_ssbond_ene -5.18507933190450 dyn_ssbond_ene -5.17935576641986 dyn_ssbond_ene -5.18481115006585 dyn_ssbond_ene -5.17989875953998 dyn_ssbond_ene -5.18455604703392 dyn_ssbond_ene -5.18042574088621 dyn_ssbond_ene -5.18431357754755 dyn_ssbond_ene -5.18093773561161 dyn_ssbond_ene -5.18408331910710 dyn_ssbond_ene 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-6.15776038657964 =================================== 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