1L2Y microcanonical simulation with A-MTS algorithm in ff_1l2y
-SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA
-nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 &
-tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=512
+SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2 RESPA
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
+t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=1024
WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 &
CUTOFF=7.00000 WCORR4=0.00000
../../../1L2Y.pdb
-22
- D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
- SER D
0
0
--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_micro.inp
+ Output file : 1L2Y_micro.out_GB000
+
+ Sidechain potential file :
+ /users/aks255/newUNRES/unres/PARAM/scinter_GB.parm
+ SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat
+ Bond & inertia constant file :
+ /users/aks255/newUNRES/unres/PARAM/bond_AM1.parm
+ Bending parameter file :
+ /users/aks255/newUNRES/unres/PARAM/theta_abinitio.parm
+ Rotamer parameter file :
+ /users/aks255/newUNRES/unres/PARAM/rotamers_AM1_aura.10022007.parm
+ Threading database :
+ /users/aks255/newUNRES/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 2.5 build 303
+ compiled Mon Jul 23 17:44:56 2012
+ compiled by jal47@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: 2.6.34.9-69.fc13.x86_64
+ OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
+ flags:
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -g -ip -w -CB
+ 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 ++++
+ Start reading THETA_PDB
+ End reading THETA_PDB
+
+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 -46
+ -45086
+ 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: 1000000
+ Initial time step of numerical integration: 0.01000 natural units
+ 0.48900 fs
+A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
+Short-range force cutoff 2.00 lambda 0.30
+Maximum acceleration threshold to reduce the time step/increase split number: 20.00000
+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: 10000
+ Frequency of coordinate output: 10000
+Microcanonical mode calculation
+
+============================== End of MD run setup =============================
+
+
+Energy-term weights (unscaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 1.233150 (SC-p)
+WELEC= 0.844760 (p-p electr)
+WVDWPP= 0.231730 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 0.629540 (bending)
+WSCLOC= 0.105540 (SC local)
+WTOR= 1.843160 (torsional)
+WTORD= 1.265710 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.373570 (multi-body 3-rd order)
+WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
+WTURN4= 0.646730 (turns, 4th order)
+WTURN6= 0.000000 (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= 1.233150 (SC-p)
+WELEC= 0.844760 (p-p electr)
+WVDWPP= 0.231730 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 0.629540 (bending)
+WSCLOC= 0.105540 (SC local)
+WTOR= 1.843160 (torsional)
+WTORD= 1.265710 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.373570 (multi-body 3-rd order)
+WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
+WTURN4= 0.646730 (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
+PDB data will be read from file ../../../1L2Y.pdb
+ Nres: 21
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
+ 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
+ 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
+ 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
+ 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
+ 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
+ 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
+ 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
+ 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
+ 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
+ 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
+ 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
+ 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
+ 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
+ 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
+ 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
+ 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
+ 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
+ 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
+ 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
+ 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
+ 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
+nsup= 20 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 14 1
+ 3 5 1
+ 4 8 1
+ 5 4 1
+ 6 13 1
+ 7 7 1
+ 8 5 1
+ 9 19 1
+ 10 16 1
+ 11 10 1
+ 12 10 2
+ 13 20 1
+ 14 12 1
+ 15 12 1
+ 16 10 1
+ 17 18 2
+ 18 20 2
+ 19 20 2
+ 20 20 1
+ 21 12 0
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+ASN 2 -180.0 180.0
+LEU 3 -180.0 180.0
+TYR 4 -180.0 180.0
+ILE 5 -180.0 180.0
+GLN 6 -180.0 180.0
+TRP 7 -180.0 180.0
+LEU 8 -180.0 180.0
+LYS 9 -180.0 180.0
+ASP 10 -180.0 180.0
+GLY 11 -180.0 180.0
+GLY 12 -180.0 180.0
+PRO 13 -180.0 180.0
+SER 14 -180.0 180.0
+SER 15 -180.0 180.0
+GLY 16 -180.0 180.0
+ARG 17 -180.0 180.0
+PRO 18 -180.0 180.0
+PRO 19 -180.0 180.0
+PRO 20 -180.0 180.0
+SER 21 -180.0 180.0
+D 22 -180.0 180.0
+nsup= 20
+ nsup= 20 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 21
+ IZ_SC= 0
+ Contact order: 0.308441558441558
+ Shifting contacts: 2 2
+ 1 ILE 5 ASN 2
+ 2 TRP 7 TYR 4
+ 3 LEU 8 TYR 4
+ 4 LEU 8 ILE 5
+ 5 LYS 9 GLN 6
+ 6 GLY 12 TRP 7
+ 7 GLY 12 LEU 8
+ 8 SER 14 GLY 11
+ 9 SER 15 ASP 10
+ 10 SER 15 GLY 11
+ 11 PRO 19 TRP 7
+ 12 PRO 20 LEU 3
+ 13 PRO 20 TYR 4
+ 14 PRO 20 TRP 7
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
+GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Mesoscopic molecular dynamics (MD) calculation.
+
+********************************************************************************
+
+ Calling chainbuild
+====================MD calculation start====================
+ Initial velocities randomly generated
+ Initial velocities
+ 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000
+ 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778
+ 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342
+ 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277
+ 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707
+ 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511
+ 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531
+ 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722
+ 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594
+ 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329
+ 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000
+ 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000
+ 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057
+ 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398
+ 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655
+ 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000
+ 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245
+ 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907
+ 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978
+ 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270
+ 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957
+ 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ Calling the zero-angular momentum subroutine
+ vcm right after adjustment:
+ 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019
+
+
+ alpha-carbon coordinates centroid coordinates
+ X Y Z X Y Z
+D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
+LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
+TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
+ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
+GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
+TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
+LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
+LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
+ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
+GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
+GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
+PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
+SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
+SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
+GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
+ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
+PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
+PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
+PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
+SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
+D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 180.000 180.000
+GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 180.000 180.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 180.000 180.000
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -1.798849E+01 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 4.471415E+01 WEIGHT= 1.233150D+00 (SC-p)
+EES= -9.165378E+01 WEIGHT= 8.447600D-01 (p-p)
+EVDWPP= -3.362882E+01 WEIGHT= 2.317300D-01 (p-p VDW)
+ESTR= 5.659036E+01 WEIGHT= 1.000000D+00 (stretching)
+EBE= -5.669935E+00 WEIGHT= 6.295400D-01 (bending)
+ESC= 1.734458E+02 WEIGHT= 1.055400D-01 (SC local)
+ETORS= 1.479510E+01 WEIGHT= 1.843160D+00 (torsional)
+ETORSD= 1.006444E+00 WEIGHT= 1.265710D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -6.528803E+01 WEIGHT= 1.921200D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -4.012900E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
+ETURN3= 1.829789E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
+ETURN4= 6.580750E-01 WEIGHT= 6.467300D-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= 6.386200E+01 (total)
+
+Initial:
+ Kinetic energy 3.07644E+01
+ potential energy 6.38620E+01
+ total energy 9.46264E+01
+
+ maximum acceleration 1.97191E+00
+
+ acceleration/energy drift too large 24.8795828613454
+ 0.393622871058234 split increased to 2 itime 49077
+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.55145E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.82531E+02
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 385.605468750000 sec
- 100000.000001333 2154.43046049839 1658.42296625078
- 3812.85342674917 300.000000000000
+ 10000.0000001719 74.6180662269356 21.3217961012105
+ 95.9398623281461 300.000000000000
0.00000E+00 0.00000E+00 0.00000E+00
- -0.28287E+00 0.12620E+01 -0.84755E+00
- -0.79436E+00 0.13794E+01 0.27060E+00
- -0.15268E+01 -0.21810E+01 -0.23297E+00
- 0.37289E+01 0.14143E+01 0.43467E-02
- -0.35470E+01 -0.17542E+01 0.14071E+00
- 0.11919E+01 0.70447E-01 -0.10011E+00
- -0.30517E+00 0.12337E+01 -0.11972E+01
- -0.26839E+00 -0.15233E+01 0.99370E+00
- 0.62602E+00 0.18650E+01 0.59165E+00
- -0.65074E+00 -0.17051E+01 -0.17248E+00
- -0.33398E+00 0.20857E+01 0.71056E+00
- 0.49028E+00 -0.21999E+00 -0.86985E+00
- -0.89351E+00 -0.27157E+01 0.22492E+00
- 0.22584E+01 0.37896E+01 -0.10341E+01
- -0.11391E+01 -0.27639E+01 0.76458E+00
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+ 850000 8500.00 67.963 32.334 100.296 6.14 0.143 0.000 0.159 0.034 616.593 300.000 10.889 7
+ 860000 8600.00 65.460 34.836 100.296 6.45 0.000 1.000 0.182 0.026 593.889 300.000 10.138 7
+ 870000 8700.00 79.639 20.658 100.296 5.37 0.000 1.000 0.364 0.019 722.522 300.000 8.512 7
+ 880000 8800.00 70.890 29.413 100.303 4.33 0.143 0.333 0.227 0.043 643.149 300.000 8.545 7
+ 890000 8900.00 78.466 21.837 100.304 4.32 0.143 0.500 0.193 0.020 711.888 300.000 8.355 7
+ 900000 9000.00 63.468 36.835 100.303 6.81 0.071 0.800 0.309 0.077 575.814 300.000 8.647 7
+ 910000 9100.00 69.158 31.145 100.303 5.93 0.000 1.000 0.288 0.057 627.441 300.000 9.073 7
+ 920000 9200.00 56.478 43.825 100.303 5.87 0.000 1.000 0.205 0.017 512.400 300.000 9.074 7
+ 930000 9300.00 60.536 39.768 100.303 6.29 0.143 0.600 0.200 0.052 549.212 300.000 8.273 7
+ 940000 9400.00 70.399 29.905 100.305 4.91 0.071 0.800 0.509 0.023 638.699 300.000 7.377 7
+ 950000 9500.00 78.200 22.102 100.302 5.49 0.143 0.667 0.371 0.066 709.469 300.000 8.531 7
+ 960000 9600.00 66.779 33.524 100.303 7.07 0.071 0.000 0.136 0.056 605.851 300.000 10.422 7
+ 970000 9700.00 70.819 29.484 100.303 8.47 0.071 0.750 0.148 0.066 642.507 300.000 11.623 7
+ 980000 9800.00 71.485 28.817 100.302 8.38 0.071 0.500 0.159 0.057 648.552 300.000 11.129 7
+ 990000 9900.00 66.125 34.179 100.304 5.63 0.071 0.800 0.427 0.030 599.922 300.000 7.729 7
+ 1000000 10000.00 73.889 26.414 100.302 6.21 0.000 1.000 0.250 0.041 670.358 300.000 8.807 7
--- /dev/null
+ Start reading THETA_PDB
+ End reading THETA_PDB
+====================MD calculation start====================
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.17188E-02
+ Energy & gradient evaluation: 3.56293E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.56250E-02
+ Energy & gradient evaluation: 3.57957E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.85562E+02
+
+
+============================ End of MD calculation ===========================
+ 230756
+ itsplit 2
+ acceleration/energy drift too large 27.4977072988832
+ 1.36546838457155 split increased to 2 itime 230758
+ itsplit 1
+ acceleration/energy drift too large 20.9670146447007
+ 1.19828492589849 split increased to 2 itime 230876
+ itsplit 1
+ acceleration/energy drift too large 27.4818724358927
+ 7.71268807283015 split increased to 4 itime 230876
+ itsplit 1
+ acceleration/energy drift too large 219.704403430905
+ 196.269478505049 split increased to 2 itime 943693
+ itsplit 1
+ acceleration/energy drift too large 40.5667695249424
+ 27.1971132730472 split increased to 4 itime 943693
+ itsplit 2
+ acceleration/energy drift too large 51.2152914615204
+ 168.176213436668 split increased to 8 itime 943693
+ itsplit 3
+ acceleration/energy drift too large 11.2385501576524
+ 32.1329204859029 split increased to 16 itime 943693
+ itsplit 6
+ acceleration/energy drift too large 3.92508751151368
+ 15.6879080766113 split increased to 32 itime 943693
+ itsplit 11
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.95312E-02
+ Energy & gradient evaluation: 3.56824E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.84301E+02
+
+
+============================ End of MD calculation ===========================
#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe
#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe
setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
+#setenv UNRES_BIN /users/aks255/newUNRES/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
#-----------------------------------------------------------------------------
#setenv DD /users/czarek/UNRES/export_v3/PARAM
setenv DD /users/aks255/newUNRES/unres/PARAM
1L2Y microcanonical simulation with A-MTS algorithm in ff_gab
-SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2
-nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 &
-tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=128
+SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
+t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=1024
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
WVDWPP=0.11371 WHPB=1.00000 &
CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0
../../../1L2Y.pdb
-22
- D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
- SER D
0
0
--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_micro.inp
+ Output file : 1L2Y_micro.out_GB000
+
+ Sidechain potential file :
+ /users/aks255/newUNRES/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
+ p8g-sc
+ SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat
+ Bond & inertia constant file : /users/aks255/newUNRES/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/aks255/newUNRES/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/aks255/newUNRES/unres/PARAM/scgauss.parm
+ Threading database :
+ /users/aks255/newUNRES/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 2.5 build 300
+ compiled Thu Jul 5 03:59:46 2012
+ compiled by aks255@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: 2.6.34.9-69.fc13.x86_64
+ OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
+ flags:
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -g -ip -w -CB
+ 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 -46
+ -45086
+ 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: 1000000
+ Initial time step of numerical integration: 0.01000 natural units
+ 0.48900 fs
+A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
+Short-range force cutoff 2.00 lambda 0.30
+Maximum acceleration threshold to reduce the time step/increase split number: 20.00000
+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: 10000
+ Frequency of coordinate output: 10000
+Microcanonical mode calculation
+
+============================== End of MD run setup =============================
+
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (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= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (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= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (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= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (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
+PDB data will be read from file ../../../1L2Y.pdb
+ Nres: 21
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
+ 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
+ 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
+ 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
+ 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
+ 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
+ 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
+ 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
+ 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
+ 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
+ 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
+ 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
+ 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
+ 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
+ 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
+ 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
+ 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
+ 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
+ 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
+ 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
+ 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
+ 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
+nsup= 20 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 14 1
+ 3 5 1
+ 4 8 1
+ 5 4 1
+ 6 13 1
+ 7 7 1
+ 8 5 1
+ 9 19 1
+ 10 16 1
+ 11 10 1
+ 12 10 2
+ 13 20 1
+ 14 12 1
+ 15 12 1
+ 16 10 1
+ 17 18 2
+ 18 20 2
+ 19 20 2
+ 20 20 1
+ 21 12 0
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+ASN 2 -180.0 180.0
+LEU 3 -180.0 180.0
+TYR 4 -180.0 180.0
+ILE 5 -180.0 180.0
+GLN 6 -180.0 180.0
+TRP 7 -180.0 180.0
+LEU 8 -180.0 180.0
+LYS 9 -180.0 180.0
+ASP 10 -180.0 180.0
+GLY 11 -180.0 180.0
+GLY 12 -180.0 180.0
+PRO 13 -180.0 180.0
+SER 14 -180.0 180.0
+SER 15 -180.0 180.0
+GLY 16 -180.0 180.0
+ARG 17 -180.0 180.0
+PRO 18 -180.0 180.0
+PRO 19 -180.0 180.0
+PRO 20 -180.0 180.0
+SER 21 -180.0 180.0
+D 22 -180.0 180.0
+nsup= 20
+ nsup= 20 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 21
+ IZ_SC= 0
+ Contact order: 0.308441558441558
+ Shifting contacts: 2 2
+ 1 ILE 5 ASN 2
+ 2 TRP 7 TYR 4
+ 3 LEU 8 TYR 4
+ 4 LEU 8 ILE 5
+ 5 LYS 9 GLN 6
+ 6 GLY 12 TRP 7
+ 7 GLY 12 LEU 8
+ 8 SER 14 GLY 11
+ 9 SER 15 ASP 10
+ 10 SER 15 GLY 11
+ 11 PRO 19 TRP 7
+ 12 PRO 20 LEU 3
+ 13 PRO 20 TYR 4
+ 14 PRO 20 TRP 7
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
+GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Mesoscopic molecular dynamics (MD) calculation.
+
+********************************************************************************
+
+ Calling chainbuild
+====================MD calculation start====================
+ Initial velocities randomly generated
+ Initial velocities
+ 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000
+ 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778
+ 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342
+ 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277
+ 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707
+ 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511
+ 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531
+ 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722
+ 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594
+ 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329
+ 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000
+ 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000
+ 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057
+ 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398
+ 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655
+ 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000
+ 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245
+ 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907
+ 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978
+ 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270
+ 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957
+ 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ Calling the zero-angular momentum subroutine
+ vcm right after adjustment:
+ 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019
+
+
+ alpha-carbon coordinates centroid coordinates
+ X Y Z X Y Z
+D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
+LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
+TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
+ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
+GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
+TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
+LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
+LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
+ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
+GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
+GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
+PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
+SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
+SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
+GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
+ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
+PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
+PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
+PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
+SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
+D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 180.000 180.000
+GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 180.000 180.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 180.000 180.000
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p)
+EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching)
+EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending)
+ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.006444E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -6.528803E+01 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= 6.580750E-01 WEIGHT= 6.623000D-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= 6.628097E+02 (total)
+
+Initial:
+ Kinetic energy 3.07644E+01
+ potential energy 6.62810E+02
+ total energy 6.93574E+02
+
+ maximum acceleration 8.66045E+00
+
+ acceleration/energy drift too large 6734279.41463274
+ 54738311078.4543 split increased to 2 itime 200118
+ itsplit 1
+ acceleration/energy drift too large 24.4895369028038
+ 1.32821218845467 split increased to 2 itime 266081
+ itsplit 1
+ acceleration/energy drift too large 44.4311917664969
+ 4.57319205143200 split increased to 2 itime 402601
+ itsplit 1
+ acceleration/energy drift too large 28.7572428909513
+ 0.788936299146734 split increased to 2 itime 442590
+ itsplit 1
+ acceleration/energy drift too large 20.2089764275842
+ 0.691673346201888 split increased to 2 itime 500270
+ itsplit 1
+ acceleration/energy drift too large 88.4493437373067
+ 9.37101357246886 split increased to 2 itime 507636
+ itsplit 1
+ acceleration/energy drift too large 21.6111228162178
+ 0.788433998481953 split increased to 2 itime 593794
+ itsplit 1
+ acceleration/energy drift too large 45.1553522760112
+ 1.55936649601761 split increased to 2 itime 649983
+ itsplit 1
+ acceleration/energy drift too large 20.6831475552737
+ 0.213878726179870 split increased to 2 itime 655014
+ itsplit 1
+ acceleration/energy drift too large 26.2212647543526
+ 1.13468372407443 split increased to 2 itime 745766
+ itsplit 1
+ acceleration/energy drift too large 21.7231442885384
+ 0.800053830161955 split increased to 2 itime 753149
+ itsplit 1
+ acceleration/energy drift too large 20.2313659174623
+ 0.170161192756919 split increased to 2 itime 786929
+ itsplit 1
+ acceleration/energy drift too large 46.0826648400908
+ 1.73113689064057 split increased to 2 itime 843183
+ itsplit 1
+ acceleration/energy drift too large 59.0640848256989
+ 7.53088041329393 split increased to 2 itime 897348
+ itsplit 1
+ acceleration/energy drift too large 21.0228612878638
+ 1.14611488476855 split increased to 2 itime 922019
+ itsplit 1
+ acceleration/energy drift too large 26.5185743531151
+ 1.60871726136454 split increased to 2 itime 979841
+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.56250E-02
+ Energy & gradient evaluation: 3.50645E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.79141E+02
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 384.445312500000 sec
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- 1611.37894671705 300.000000000000
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+ 480000 4800.00 474.404 240.138 714.542 5.92 0.000 NaN NaN 0.284 4304.036 300.000 10.210 7
+ 490000 4900.00 482.037 231.714 713.751 7.51 0.000 NaN NaN 0.480 4373.287 300.000 11.217 7
+ 500000 5000.00 519.281 194.684 713.965 5.57 0.000 NaN NaN 0.217 4711.187 300.000 9.706 7
+ 510000 5100.00 450.063 265.919 715.983 6.77 0.000 NaN NaN 0.225 4083.207 300.000 11.652 7
+ 520000 5200.00 480.367 234.825 715.192 5.93 0.000 1.000 0.295 0.404 4358.136 300.000 7.940 7
+ 530000 5300.00 455.980 264.434 720.413 6.76 0.000 1.000 0.273 0.220 4136.883 300.000 9.867 7
+ 540000 5400.00 447.074 272.533 719.607 6.54 0.000 1.000 0.197 0.292 4056.087 300.000 10.794 7
+ 550000 5500.00 495.719 224.158 719.877 5.66 0.000 1.000 0.341 0.272 4497.416 300.000 8.811 7
+ 560000 5600.00 389.843 329.991 719.835 8.22 0.000 NaN NaN 0.214 3536.861 300.000 9.922 7
+ 570000 5700.00 487.876 231.001 718.877 6.17 0.000 1.000 0.242 0.153 4426.260 300.000 9.677 7
+ 580000 5800.00 449.751 269.080 718.831 8.46 0.000 1.000 0.318 0.224 4080.375 300.000 10.995 7
+ 590000 5900.00 489.173 229.576 718.749 5.87 0.000 NaN NaN 0.275 4438.027 300.000 11.006 7
+ 600000 6000.00 465.565 253.672 719.237 7.03 0.000 1.000 0.136 0.269 4223.848 300.000 11.091 7
+ 610000 6100.00 451.051 267.813 718.864 4.71 0.000 1.000 0.205 0.188 4092.170 300.000 8.170 7
+ 620000 6200.00 468.221 250.594 718.815 8.46 0.000 1.000 0.182 0.389 4247.947 300.000 11.315 7
+ 630000 6300.00 481.436 238.132 719.568 5.81 0.071 0.667 0.167 0.454 4367.832 300.000 10.083 7
+ 640000 6400.00 407.416 311.092 718.508 7.45 0.000 NaN NaN 0.201 3696.290 300.000 11.356 7
+ 650000 6500.00 443.014 275.568 718.582 9.32 0.071 0.500 0.182 0.331 4019.249 300.000 11.195 7
+ 660000 6600.00 488.018 226.557 714.575 7.81 0.000 1.000 0.159 0.190 4427.553 300.000 10.740 7
+ 670000 6700.00 382.913 332.828 715.741 7.90 0.071 0.500 0.136 0.228 3473.984 300.000 10.661 7
+ 680000 6800.00 511.094 204.277 715.371 6.21 0.071 0.750 0.216 0.263 4636.910 300.000 8.296 7
+ 690000 6900.00 452.691 263.016 715.707 8.19 0.000 1.000 0.136 0.215 4107.046 300.000 11.737 7
+ 700000 7000.00 423.781 291.781 715.562 6.27 0.000 1.000 0.182 0.190 3844.761 300.000 10.236 7
+ 710000 7100.00 473.347 241.632 714.979 6.49 0.071 0.000 0.136 0.324 4294.446 300.000 9.676 7
+ 720000 7200.00 468.816 246.037 714.854 10.58 0.000 NaN NaN 0.279 4253.344 300.000 13.593 7
+ 730000 7300.00 464.051 251.323 715.373 4.83 0.000 NaN NaN 0.292 4210.108 300.000 8.710 7
+ 740000 7400.00 474.895 239.938 714.833 7.99 0.000 1.000 0.242 0.468 4308.495 300.000 11.929 7
+ 750000 7500.00 442.811 276.304 719.114 7.99 0.000 NaN NaN 0.134 4017.409 300.000 9.408 7
+ 760000 7600.00 474.229 245.619 719.848 6.48 0.071 0.667 0.152 0.136 4302.455 300.000 10.713 7
+ 770000 7700.00 440.243 278.876 719.119 6.30 0.000 NaN NaN 0.266 3994.108 300.000 10.685 7
+ 780000 7800.00 552.019 166.509 718.528 4.84 0.000 1.000 0.159 0.232 5008.203 300.000 9.184 7
+ 790000 7900.00 518.249 201.001 719.250 7.91 0.000 1.000 0.227 0.281 4701.822 300.000 12.656 7
+ 800000 8000.00 473.455 245.843 719.298 6.82 0.071 0.500 0.159 0.267 4295.430 300.000 9.984 7
+ 810000 8100.00 445.928 274.027 719.954 9.99 0.000 NaN NaN 0.251 4045.687 300.000 12.686 7
+ 820000 8200.00 406.170 313.367 719.538 7.62 0.000 1.000 0.136 0.345 3684.986 300.000 10.697 7
+ 830000 8300.00 437.097 281.576 718.672 8.05 0.000 1.000 0.159 0.289 3965.568 300.000 10.379 7
+ 840000 8400.00 414.620 304.497 719.117 7.90 0.071 0.667 0.197 0.446 3761.643 300.000 11.053 7
+ 850000 8500.00 440.155 278.332 718.487 7.93 0.071 0.000 0.136 0.232 3993.315 300.000 10.116 7
+ 860000 8600.00 486.150 232.729 718.879 7.00 0.000 1.000 0.182 0.361 4410.603 300.000 10.938 7
+ 870000 8700.00 416.058 302.822 718.881 6.03 0.000 NaN NaN 0.302 3774.698 300.000 9.719 7
+ 880000 8800.00 453.596 266.142 719.739 7.87 0.000 NaN NaN 0.267 4115.262 300.000 11.551 7
+ 890000 8900.00 495.271 224.392 719.663 8.18 0.071 0.000 0.136 0.345 4493.354 300.000 10.960 7
+ 900000 9000.00 411.228 309.535 720.762 9.05 0.071 0.800 0.218 0.268 3730.869 300.000 11.169 7
+ 910000 9100.00 495.191 224.737 719.928 7.66 0.000 1.000 0.136 0.322 4492.626 300.000 10.965 7
+ 920000 9200.00 473.635 246.184 719.819 6.66 0.000 1.000 0.136 0.200 4297.063 300.000 10.305 7
+ 930000 9300.00 462.014 257.728 719.741 12.28 0.000 NaN NaN 0.293 4191.626 300.000 15.937 7
+ 940000 9400.00 454.974 265.036 720.010 7.85 0.143 0.600 0.145 0.302 4127.762 300.000 9.778 7
+ 950000 9500.00 449.960 269.433 719.393 9.00 0.000 NaN NaN 0.189 4082.267 300.000 12.186 7
+ 960000 9600.00 509.264 210.777 720.040 8.37 0.071 0.000 0.182 0.280 4620.302 300.000 12.140 7
+ 970000 9700.00 462.278 258.089 720.366 5.98 0.071 0.750 0.159 0.257 4194.021 300.000 9.597 7
+ 980000 9800.00 474.910 244.929 719.839 8.87 0.000 1.000 0.250 0.438 4308.628 300.000 12.147 7
+ 990000 9900.00 452.059 267.987 720.046 7.03 0.071 0.750 0.216 0.355 4101.308 300.000 9.342 7
+ 1000000 10000.00 454.875 265.889 720.764 9.57 0.071 0.500 0.205 0.377 4126.863 300.000 12.364 7
--- /dev/null
+====================MD calculation start====================
+ acceleration/energy drift too large 33.4751872461861
+ 1.38691404383669 split increased to 2 itime 166636
+ itsplit 1
+ acceleration/energy drift too large 20.2890583963300
+ 1.18867876602111 split increased to 2 itime 182714
+ itsplit 1
+ acceleration/energy drift too large 20.6699218634773
+ 1.18574720208309 split increased to 2 itime 238523
+ itsplit 1
+ acceleration/energy drift too large 23.8278945229627
+ 0.923608750719812 split increased to 2 itime 272726
+ itsplit 1
+ acceleration/energy drift too large 35.4729437633830
+ 1.88112303096758 split increased to 2 itime 367586
+ itsplit 1
+ acceleration/energy drift too large 41.2306778634402
+ 1.56338130844387 split increased to 2 itime 439413
+ itsplit 1
+ acceleration/energy drift too large 20.4588124627796
+ 0.720944803924687 split increased to 2 itime 487024
+ itsplit 1
+ acceleration/energy drift too large 28.4695243734328
+ 2.05737326191522 split increased to 2 itime 487025
+ itsplit 1
+ acceleration/energy drift too large 21.8314781110461
+ 3.14623684545060 split increased to 2 itime 539618
+ itsplit 1
+ acceleration/energy drift too large 23.8953514154246
+ 0.723699824413302 split increased to 2 itime 539838
+ itsplit 1
+ acceleration/energy drift too large 22.0020599857867
+ 0.892869142543182 split increased to 2 itime 635110
+ itsplit 1
+ acceleration/energy drift too large 20.5331394431019
+ 1.31601847767160 split increased to 2 itime 678541
+ itsplit 1
+ acceleration/energy drift too large 22.9848227656450
+ 0.647540416171181 split increased to 2 itime 708066
+ itsplit 1
+ acceleration/energy drift too large 25.0162156562018
+ 1.04795930695230 split increased to 2 itime 709650
+ itsplit 1
+ acceleration/energy drift too large 44.3224791137547
+ 1.68588717052449 split increased to 2 itime 800155
+ itsplit 1
+ acceleration/energy drift too large 25.9586027154641
+ 1.14102074935945 split increased to 2 itime 812029
+ itsplit 1
+ acceleration/energy drift too large 33.2466826301064
+ 1.00876559858637 split increased to 2 itime 892115
+ itsplit 1
+ acceleration/energy drift too large 164.003664699874
+ 20.5145028875856 split increased to 2 itime 930145
+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.17188E-02
+ Energy & gradient evaluation: 3.49918E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.50855E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.79402E+02
+
+
+============================ End of MD calculation ===========================
+ 7.81250E-03
+ Energy & gradient evaluation: 3.47789E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.76191E+02
+
+
+============================ End of MD calculation ===========================
+ 942496
+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.55586E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.84367E+02
+
+
+============================ End of MD calculation ===========================
+ 1.17188E-02
+ Energy & gradient evaluation: 3.50984E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.79457E+02
+
+
+============================ End of MD calculation ===========================
+ 948974
+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.50109E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.78668E+02
+
+
+============================ End of MD calculation ===========================
+ 976274
+ itsplit 1
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.17188E-02
+ Energy & gradient evaluation: 3.53207E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.82863E+02
+
+
+============================ End of MD calculation ===========================
setenv PREFIX 1L2Y_micro
setenv OUT1FILE YES
#-----------------------------------------------------------------------------
-setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+setenv UNRES_BIN /users/pk376/DLAPAWLA/unres_ifort_MPICH_GAB.exe
#-----------------------------------------------------------------------------
setenv DD /users/aks255/newUNRES/unres/PARAM
setenv BONDPAR $DD/bond.parm
1L2Y microcanonical simulation with VTS algorithm in ff_1l2y
-SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2
-nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 &
-tau_bath=1.0 t_bath=300 reset_vel=0
+SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
+t_bath=300 reset_vel=0
WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 &
CUTOFF=7.00000 WCORR4=0.00000
../../../1L2Y.pdb
-22
- D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
- SER D
0
0
energy: kcal/mol, temperature: K
Number of time steps: 1000000
- Initial time step of numerical integration: 0.10000 natural units
- 4.89000 fs
-Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
+ Initial time step of numerical integration: 0.01000 natural units
+ 0.48900 fs
+Maximum acceleration threshold to reduce the time step/increase split number: 20.00000
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: 10000
12 PRO 20 LEU 3
13 PRO 20 TYR 4
14 PRO 20 TRP 7
-Extended chain initial geometry.
Geometry of the virtual chain.
Res d Theta Gamma Dsc Alpha Beta
D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
-GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 0.000 0.000
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
+GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 0.000 0.000
********************************************************************************
22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Calling the zero-angular momentum subroutine
vcm right after adjustment:
- 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018
+ 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019
alpha-carbon coordinates centroid coordinates
X Y Z X Y Z
D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
-LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
-TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
-ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
-GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
-TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
-LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
-LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
-ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
-GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
-GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
-PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
-SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
-SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
-GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
-ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
-PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
-PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
-PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
-SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
-D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
+ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
+LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
+TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
+ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
+GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
+TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
+LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
+LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
+ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
+GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
+GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
+PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
+SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
+SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
+GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
+ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
+PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
+PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
+PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
+SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
+D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
Geometry of the virtual chain.
Res d Theta Gamma Dsc Alpha Beta
D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
-GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 180.000 180.000
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 180.000 180.000
+GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 180.000 180.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 180.000 180.000
Potential energy and its components
Virtual-chain energies:
-EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
-EES= -7.520330E+00 WEIGHT= 8.447600D-01 (p-p)
-EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
-ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
-EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
-ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
-ETORS= 2.664535E-15 WEIGHT= 1.843160D+00 (torsional)
-ETORSD= -2.547586E+00 WEIGHT= 1.265710D+00 (double torsional)
+EVDW= -1.798849E+01 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 4.471415E+01 WEIGHT= 1.233150D+00 (SC-p)
+EES= -9.165378E+01 WEIGHT= 8.447600D-01 (p-p)
+EVDWPP= -3.362882E+01 WEIGHT= 2.317300D-01 (p-p VDW)
+ESTR= 5.659036E+01 WEIGHT= 1.000000D+00 (stretching)
+EBE= -5.669935E+00 WEIGHT= 6.295400D-01 (bending)
+ESC= 1.734458E+02 WEIGHT= 1.055400D-01 (SC local)
+ETORS= 1.479510E+01 WEIGHT= 1.843160D+00 (torsional)
+ETORSD= 1.006444E+00 WEIGHT= 1.265710D+00 (double torsional)
EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.501075E+00 WEIGHT= 1.921200D-01 (multi-body)
+ECORR4= -6.528803E+01 WEIGHT= 1.921200D-01 (multi-body)
ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= 2.197932E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
-ETURN3= -1.258124E+00 WEIGHT= 1.403230D+00 (turns, 3rd order)
-ETURN4= 9.498513E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
+EELLO= -4.012900E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
+ETURN3= 1.829789E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
+ETURN4= 6.580750E-01 WEIGHT= 6.467300D-01 (turns, 4th order)
ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
EDIHC= 0.000000E+00 (dihedral angle constraints)
ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
UCONST= 0.000000E+00 (Constraint energy)
-ETOT= 1.150741E+02 (total)
+ETOT= 6.386200E+01 (total)
Initial:
- Kinetic energy 3.16218E+01
- potential energy 1.15074E+02
- total energy 1.46696E+02
+ Kinetic energy 3.07644E+01
+ potential energy 6.38620E+01
+ total energy 9.46264E+01
- maximum acceleration 4.85027E+00
+ maximum acceleration 1.97191E+00
=================================== Timing ===================================
MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 4.71867E+02
+ Energy & gradient evaluation: 2.61488E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 5.30824E+02
+ MD steps: 2.89031E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 541.898437500000 sec
+ Total wall clock time 289.093750000000 sec
- 13066.0736971021 1912.47599900802 1397.50807707475
- 3309.98407608277 300.000000000000
+ 9999.95062517185 75.7590187359858 47.1523407556543
+ 122.911359491640 300.000000000000
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+ 570000 5700.00 78.335 21.982 100.317 8.20 0.000 1.000 0.182 0.028 710.696 300.000 11.151 7
+ 580000 5800.00 72.323 27.994 100.317 6.90 0.071 0.667 0.152 0.048 656.154 300.000 10.472 7
+ 590000 5900.00 60.432 39.886 100.318 5.92 0.071 0.667 0.152 0.017 548.272 300.000 10.733 7
+ 600000 6000.00 79.577 20.741 100.318 4.21 0.214 0.625 0.182 0.031 721.960 300.000 7.691 7
+ 610000 6100.00 65.681 34.637 100.318 5.12 0.071 0.750 0.352 0.047 595.893 300.000 8.129 7
+ 620000 6200.00 68.196 32.121 100.317 5.59 0.000 1.000 0.291 0.030 618.709 300.000 8.249 7
+ 630000 6300.00 69.740 30.578 100.317 6.17 0.143 0.750 0.420 0.055 632.715 300.000 8.012 7
+ 640000 6400.00 81.019 19.298 100.317 7.35 0.071 0.750 0.250 0.030 735.049 300.000 9.254 7
+ 650000 6500.00 66.457 33.861 100.318 7.17 0.214 0.571 0.208 0.048 602.931 300.000 10.021 7
+ 660000 6600.00 72.782 27.536 100.317 6.53 0.357 0.000 0.173 0.030 660.312 300.000 10.654 7
+ 670000 6700.00 80.704 19.612 100.316 7.62 0.071 0.000 0.182 0.042 732.190 300.000 10.959 7
+ 680000 6800.00 78.749 21.567 100.316 5.03 0.071 0.750 0.170 0.033 714.453 300.000 9.393 7
+ 690000 6900.00 76.214 24.103 100.317 5.91 0.071 0.800 0.164 0.022 691.448 300.000 10.271 7
+ 700000 7000.00 73.350 26.967 100.316 4.99 0.000 1.000 0.159 0.037 665.467 300.000 9.008 7
+ 710000 7100.00 66.729 33.589 100.318 4.32 0.071 0.667 0.167 0.020 605.403 300.000 8.894 7
+ 720000 7200.00 80.968 19.348 100.316 5.44 0.000 1.000 0.318 0.060 734.586 300.000 8.687 7
+ 730000 7300.00 74.892 25.425 100.317 6.19 0.071 0.833 0.189 0.050 679.458 300.000 9.222 7
+ 740000 7400.00 73.639 26.678 100.317 7.62 0.000 1.000 0.364 0.044 668.090 300.000 10.445 7
+ 750000 7500.00 81.507 18.810 100.317 5.92 0.071 0.000 0.136 0.008 739.470 300.000 10.700 7
+ 760000 7600.00 70.264 30.054 100.318 7.10 0.000 NaN NaN 0.016 637.470 300.000 11.202 7
+ 770000 7700.00 62.238 38.080 100.318 9.38 0.000 1.000 0.182 0.055 564.652 300.000 11.251 7
+ 780000 7800.00 82.845 17.471 100.317 7.67 0.000 1.000 0.245 0.055 751.616 300.000 9.263 7
+ 790000 7900.00 74.971 25.346 100.316 8.49 0.071 0.000 0.136 0.046 680.173 300.000 10.290 7
+ 800000 8000.00 70.036 30.280 100.316 8.48 0.143 0.600 0.218 0.048 635.407 300.000 10.041 7
+ 810000 8100.00 82.138 18.177 100.315 6.61 0.143 0.333 0.152 0.065 745.196 300.000 9.785 7
+ 820000 8200.00 71.239 29.078 100.317 5.71 0.071 0.875 0.205 0.024 646.321 300.000 8.717 7
+ 830000 8300.00 72.467 27.851 100.317 5.82 0.143 0.500 0.170 0.038 657.456 300.000 9.181 7
+ 840000 8400.00 64.974 35.343 100.317 9.28 0.071 0.833 0.174 0.031 589.479 300.000 12.533 7
+ 850000 8500.00 70.043 30.275 100.317 9.77 0.071 0.500 0.159 0.020 635.464 300.000 13.733 7
+ 860000 8600.00 74.752 25.564 100.316 7.82 0.000 1.000 0.345 0.057 678.191 300.000 10.559 7
+ 870000 8700.00 78.776 21.540 100.317 7.27 0.000 1.000 0.258 0.034 714.699 300.000 10.244 7
+ 880000 8800.00 62.795 37.522 100.317 9.46 0.071 0.800 0.164 0.030 569.708 300.000 12.258 7
+ 890000 8900.00 57.947 42.370 100.317 7.40 0.000 1.000 0.227 0.037 525.728 300.000 10.336 7
+ 900000 9000.00 72.296 28.022 100.317 6.66 0.214 0.000 0.136 0.041 655.903 300.000 11.020 7
+ 910000 9100.00 66.281 34.036 100.317 7.54 0.071 0.000 0.136 0.040 601.338 300.000 12.313 7
+ 920000 9200.00 67.387 32.930 100.317 7.14 0.000 NaN NaN 0.009 611.371 300.000 11.648 7
+ 930000 9300.00 69.308 31.009 100.317 5.01 0.000 1.000 0.264 0.043 628.797 300.000 8.468 7
+ 940000 9400.00 71.385 28.933 100.318 3.90 0.071 0.500 0.159 0.018 647.642 300.000 8.558 7
+ 950000 9500.00 76.288 24.029 100.317 8.08 0.000 1.000 0.182 0.023 692.122 300.000 11.955 7
+ 960000 9600.00 64.460 35.857 100.317 10.23 0.071 0.000 0.136 0.033 584.812 300.000 13.408 7
+ 970000 9700.00 61.358 38.958 100.316 8.56 0.000 1.000 0.182 0.073 556.672 300.000 11.418 7
+ 980000 9800.00 58.530 41.788 100.318 7.81 0.071 0.500 0.182 0.016 531.016 300.000 10.216 7
+ 990000 9900.00 77.562 22.754 100.316 7.10 0.143 0.500 0.182 0.033 703.682 300.000 10.750 7
+ 1000000 10000.00 66.022 34.297 100.319 7.84 0.000 1.000 0.250 0.014 598.982 300.000 11.813 7
=================================== Timing ===================================
- MD calculations setup: 1.56250E-02
- Energy & gradient evaluation: 4.82457E+02
+ MD calculations setup: 1.17188E-02
+ Energy & gradient evaluation: 2.59895E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 5.41137E+02
+ MD steps: 2.87613E+02
============================ End of MD calculation ===========================
1L2Y microcanonical simulation with VTS algorithm in ff_gab
-SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2
-nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 &
-tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=128
+SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
+t_bath=300 reset_vel=0
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
WVDWPP=0.11371 WHPB=1.00000 &
CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0
../../../1L2Y.pdb
-22
- D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
- SER D
0
0
--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_micro.inp
+ Output file : 1L2Y_micro.out_GB000
+
+ Sidechain potential file :
+ /users/aks255/newUNRES/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
+ p8g-sc
+ SCp potential file : /users/aks255/newUNRES/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/aks255/newUNRES/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/aks255/newUNRES/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/aks255/newUNRES/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/aks255/newUNRES/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/aks255/newUNRES/unres/PARAM/sccor_pdb_shelly.dat
+ Bond & inertia constant file : /users/aks255/newUNRES/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/aks255/newUNRES/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/aks255/newUNRES/unres/PARAM/scgauss.parm
+ Threading database :
+ /users/aks255/newUNRES/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 2.5 build 300
+ compiled Thu Jul 5 03:59:46 2012
+ compiled by aks255@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: 2.6.34.9-69.fc13.x86_64
+ OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
+ flags:
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -g -ip -w -CB
+ 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 -46
+ -45086
+ 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: 1000000
+ Initial time step of numerical integration: 0.01000 natural units
+ 0.48900 fs
+Maximum acceleration threshold to reduce the time step/increase split number: 20.00000
+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: 10000
+ Frequency of coordinate output: 10000
+Microcanonical mode calculation
+
+============================== End of MD run setup =============================
+
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (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= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (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= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (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= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (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
+PDB data will be read from file ../../../1L2Y.pdb
+ Nres: 21
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
+ 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
+ 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
+ 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
+ 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
+ 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
+ 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
+ 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
+ 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
+ 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
+ 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
+ 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
+ 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
+ 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
+ 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
+ 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
+ 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
+ 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
+ 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
+ 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
+ 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
+ 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
+nsup= 20 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 14 1
+ 3 5 1
+ 4 8 1
+ 5 4 1
+ 6 13 1
+ 7 7 1
+ 8 5 1
+ 9 19 1
+ 10 16 1
+ 11 10 1
+ 12 10 2
+ 13 20 1
+ 14 12 1
+ 15 12 1
+ 16 10 1
+ 17 18 2
+ 18 20 2
+ 19 20 2
+ 20 20 1
+ 21 12 0
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+ASN 2 -180.0 180.0
+LEU 3 -180.0 180.0
+TYR 4 -180.0 180.0
+ILE 5 -180.0 180.0
+GLN 6 -180.0 180.0
+TRP 7 -180.0 180.0
+LEU 8 -180.0 180.0
+LYS 9 -180.0 180.0
+ASP 10 -180.0 180.0
+GLY 11 -180.0 180.0
+GLY 12 -180.0 180.0
+PRO 13 -180.0 180.0
+SER 14 -180.0 180.0
+SER 15 -180.0 180.0
+GLY 16 -180.0 180.0
+ARG 17 -180.0 180.0
+PRO 18 -180.0 180.0
+PRO 19 -180.0 180.0
+PRO 20 -180.0 180.0
+SER 21 -180.0 180.0
+D 22 -180.0 180.0
+nsup= 20
+ nsup= 20 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 21
+ IZ_SC= 0
+ Contact order: 0.308441558441558
+ Shifting contacts: 2 2
+ 1 ILE 5 ASN 2
+ 2 TRP 7 TYR 4
+ 3 LEU 8 TYR 4
+ 4 LEU 8 ILE 5
+ 5 LYS 9 GLN 6
+ 6 GLY 12 TRP 7
+ 7 GLY 12 LEU 8
+ 8 SER 14 GLY 11
+ 9 SER 15 ASP 10
+ 10 SER 15 GLY 11
+ 11 PRO 19 TRP 7
+ 12 PRO 20 LEU 3
+ 13 PRO 20 TYR 4
+ 14 PRO 20 TRP 7
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
+GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Mesoscopic molecular dynamics (MD) calculation.
+
+********************************************************************************
+
+ Calling chainbuild
+====================MD calculation start====================
+ Initial velocities randomly generated
+ Initial velocities
+ 0 0.02267 0.06282 -0.18129 0.00000 0.00000 0.00000
+ 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ 2 -0.36014 -0.22705 -0.00171 -0.06904 -0.02446 0.24778
+ 3 0.27655 0.20645 0.14150 0.26200 0.15105 0.09342
+ 4 0.10834 -0.11941 0.14712 0.10330 -0.09595 0.03277
+ 5 0.05798 -0.08974 0.08325 0.03879 0.02648 -0.14707
+ 6 0.01211 0.16444 -0.14711 -0.01628 0.11599 -0.16511
+ 7 -0.01010 -0.05513 0.03662 -0.18958 0.06429 0.04531
+ 8 -0.01799 0.13439 -0.04510 0.02318 0.10657 0.03722
+ 9 -0.26458 -0.01929 0.09531 -0.22533 -0.17075 -0.04594
+ 10 0.14062 -0.06051 -0.18363 0.20415 -0.15549 -0.17329
+ 11 -0.14145 0.13159 -0.00733 0.00000 0.00000 0.00000
+ 12 0.19745 -0.24261 0.01759 0.00000 0.00000 0.00000
+ 13 -0.15305 0.28008 0.07251 0.06558 0.14824 0.10057
+ 14 0.11104 -0.31941 0.15684 -0.02949 -0.09688 0.05398
+ 15 0.14534 0.10342 -0.23754 -0.13923 0.07952 0.07655
+ 16 -0.11969 0.14757 0.15002 0.00000 0.00000 0.00000
+ 17 -0.09007 -0.15856 -0.20234 -0.07955 -0.08516 -0.10245
+ 18 0.24139 0.09063 0.14043 -0.02074 0.10220 0.04907
+ 19 -0.14354 -0.07226 -0.29143 -0.12408 -0.06855 -0.02978
+ 20 0.28536 0.09023 0.56577 0.02348 0.16297 0.19270
+ 21 0.00000 0.00000 0.00000 -0.13725 -0.06434 -0.21957
+ 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ Calling the zero-angular momentum subroutine
+ vcm right after adjustment:
+ 4.226504204090251E-017 -1.020894735287500E-018 -4.083578941150001E-019
+
+
+ alpha-carbon coordinates centroid coordinates
+ X Y Z X Y Z
+D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ASN( 2) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
+LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
+TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
+ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
+GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
+TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
+LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
+LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
+ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
+GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
+GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
+PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
+SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
+SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
+GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
+ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
+PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
+PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
+PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
+SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
+D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.861 0.000 0.000 1.977 94.624 -178.093
+LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
+TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
+ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
+GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
+TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
+LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
+LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
+ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
+GLY 11 3.891 89.908 56.679 0.000 180.000 180.000
+GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
+PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
+SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
+SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
+GLY 16 3.866 101.784 70.140 0.000 180.000 180.000
+ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
+PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
+PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
+PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
+SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
+D 22 3.858 114.201 180.000 0.000 180.000 180.000
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p)
+EES= -9.165378E+01 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching)
+EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending)
+ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 1.479510E+01 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 1.006444E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -6.528803E+01 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -4.012900E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 1.829789E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= 6.580750E-01 WEIGHT= 6.623000D-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= 6.628097E+02 (total)
+
+Initial:
+ Kinetic energy 3.07644E+01
+ potential energy 6.62810E+02
+ total energy 6.93574E+02
+
+ maximum acceleration 8.66045E+00
+
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.17188E-02
+ Energy & gradient evaluation: 2.48965E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 2.76316E+02
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 278.832031250000 sec
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- 1611.37894671705 300.000000000000
+ 9999.45890642184 432.828361804609 307.285536193476
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--- /dev/null
+====================MD calculation start====================
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.95312E-02
+ Energy & gradient evaluation: 2.52324E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 2.78785E+02
+
+
+============================ End of MD calculation ===========================
-#PBS -N micro-gab-respa
+#PBS -N micro-gab-vts
#PBS -q dque
#PBS -l nodes=1:ppn=8
# #PBS -l mem=2gb
setenv PREFIX 1L2Y_micro
setenv OUT1FILE YES
#-----------------------------------------------------------------------------
-setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+setenv UNRES_BIN /users/pk376/DLAPAWLA/unres_ifort_MPICH_GAB.exe
#-----------------------------------------------------------------------------
setenv DD /users/aks255/newUNRES/unres/PARAM
setenv BONDPAR $DD/bond.parm
projects / unres.git / commitdiff