--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_MD.inp
+ Output file : 1L2Y_MD.out_GB000
+
+ Sidechain potential file :
+ /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-1
+ 0-8k
+ SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
+ Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/pk376/unres-git/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/pk376/unres-git/unres/PARAM/scgauss.parm
+ Threading database :
+ /users/pk376/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 0
+ Compiled Wed Nov 20 08:38:19 EST 2013
+ Compiled by pk376@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: Linux-2.6.34.9-69.fc13.x86_64
+ Fortran Compiler: /opt/intel/Compiler/11.1/046/bin
+ /intel64/ifort
+ MD Force field: GAB
+ CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN
+ G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX
+ -DPGI -DMP -DMPI
+ ++++ 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: 0.20000 natural units
+ 9.78000 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: 10.00000
+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
+Berendsen bath calculation
+ Temperature: 300.00000
+ Coupling constant (tau): 1.00000
+Momenta will be reset at zero every 1000 steps
+Velocities will be reset at random every 10000 steps
+
+============================== 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 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+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
++dist.constr 1 2 3 3.88 3.70E-02
++dist.constr 2 2 4 5.58 2.68E-02
++dist.constr 3 2 5 5.04 3.01E-02
++dist.constr 4 2 6 6.32 2.25E-02
++dist.constr 5 2 7 8.77 1.07E-02
++dist.constr 6 2 8 9.91 7.02E-03
++dist.constr 7 2 9 10.61 5.25E-03
++dist.constr 8 2 10 12.89 1.80E-03
++dist.constr 9 3 4 3.86 3.71E-02
++dist.constr 10 3 5 5.48 2.74E-02
++dist.constr 11 3 6 5.24 2.89E-02
++dist.constr 12 3 7 6.43 2.19E-02
++dist.constr 13 3 8 8.85 1.04E-02
++dist.constr 14 3 9 10.21 6.21E-03
++dist.constr 15 3 10 11.39 3.74E-03
++dist.constr 16 4 5 3.87 3.70E-02
++dist.constr 17 4 6 5.41 2.78E-02
++dist.constr 18 4 7 4.91 3.09E-02
++dist.constr 19 4 8 6.11 2.37E-02
++dist.constr 20 4 9 8.65 1.12E-02
++dist.constr 21 4 10 10.11 6.47E-03
++dist.constr 22 5 6 3.85 3.72E-02
++dist.constr 23 5 7 5.39 2.80E-02
++dist.constr 24 5 8 5.08 2.99E-02
++dist.constr 25 5 9 6.11 2.37E-02
++dist.constr 26 5 10 8.79 1.07E-02
++dist.constr 27 6 7 3.87 3.71E-02
++dist.constr 28 6 8 5.61 2.67E-02
++dist.constr 29 6 9 5.36 2.82E-02
++dist.constr 30 6 10 6.73 2.02E-02
++dist.constr 31 7 8 3.86 3.71E-02
++dist.constr 32 7 9 5.70 2.61E-02
++dist.constr 33 7 10 5.59 2.68E-02
++dist.constr 34 8 9 3.88 3.70E-02
++dist.constr 35 8 10 5.38 2.80E-02
++dist.constr 36 9 10 3.86 3.71E-02
++dist.constr 1 2 3 3.88 0.00 0 0.0
++dist.constr 2 2 4 5.58 0.00 0 0.0
++dist.constr 3 2 5 5.04 0.00 0 0.0
++dist.constr 4 2 6 6.32 0.00 0 0.0
++dist.constr 5 2 7 8.77 0.00 0 0.0
++dist.constr 6 2 8 9.91 0.00 0 0.0
++dist.constr 7 2 9 10.61 0.00 0 0.0
++dist.constr 8 2 10 12.89 0.00 0 0.0
++dist.constr 9 3 4 3.86 0.00 0 0.0
++dist.constr 10 3 5 5.48 0.00 0 0.0
++dist.constr 11 3 6 5.24 0.00 0 0.0
++dist.constr 12 3 7 6.43 0.00 0 0.0
++dist.constr 13 3 8 8.85 0.00 0 0.0
++dist.constr 14 3 9 10.21 0.00 0 0.0
++dist.constr 15 3 10 11.39 0.00 0 0.0
++dist.constr 16 4 5 3.87 0.00 0 0.0
++dist.constr 17 4 6 5.41 0.00 0 0.0
++dist.constr 18 4 7 4.91 0.00 0 0.0
++dist.constr 19 4 8 6.11 0.00 0 0.0
++dist.constr 20 4 9 8.65 0.00 0 0.0
++dist.constr 21 4 10 10.11 0.00 0 0.0
++dist.constr 22 5 6 3.85 0.00 0 0.0
++dist.constr 23 5 7 5.39 0.00 0 0.0
++dist.constr 24 5 8 5.08 0.00 0 0.0
++dist.constr 25 5 9 6.11 0.00 0 0.0
++dist.constr 26 5 10 8.79 0.00 0 0.0
++dist.constr 27 6 7 3.87 0.00 0 0.0
++dist.constr 28 6 8 5.61 0.00 0 0.0
++dist.constr 29 6 9 5.36 0.00 0 0.0
++dist.constr 30 6 10 6.73 0.00 0 0.0
++dist.constr 31 7 8 3.86 0.00 0 0.0
++dist.constr 32 7 9 5.70 0.00 0 0.0
++dist.constr 33 7 10 5.59 0.00 0 0.0
++dist.constr 34 8 9 3.88 0.00 0 0.0
++dist.constr 35 8 10 5.38 0.00 0 0.0
++dist.constr 36 9 10 3.86 0.00 0 0.0
+
+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.
+********************************************************************************
+
+
+The following 36 distance constraints have been imposed
+ 1 2 3 0 3.87640 0.00000 0.03702
+ 2 2 4 0 5.57666 0.00000 0.02684
+ 3 2 5 0 5.03889 0.00000 0.03009
+ 4 2 6 0 6.31641 0.00000 0.02251
+ 5 2 7 0 8.76681 0.00000 0.01075
+ 6 2 8 0 9.90813 0.00000 0.00702
+ 7 2 9 0 10.61482 0.00000 0.00525
+ 8 2 10 0 12.89033 0.00000 0.00180
+ 9 3 4 0 3.86050 0.00000 0.03711
+ 10 3 5 0 5.48434 0.00000 0.02740
+ 11 3 6 0 5.23878 0.00000 0.02888
+ 12 3 7 0 6.42590 0.00000 0.02189
+ 13 3 8 0 8.85122 0.00000 0.01043
+ 14 3 9 0 10.21149 0.00000 0.00621
+ 15 3 10 0 11.38863 0.00000 0.00374
+ 16 4 5 0 3.87147 0.00000 0.03705
+ 17 4 6 0 5.41330 0.00000 0.02783
+ 18 4 7 0 4.90831 0.00000 0.03088
+ 19 4 8 0 6.10832 0.00000 0.02371
+ 20 4 9 0 8.64580 0.00000 0.01121
+ 21 4 10 0 10.11108 0.00000 0.00647
+ 22 5 6 0 3.84558 0.00000 0.03720
+ 23 5 7 0 5.38909 0.00000 0.02797
+ 24 5 8 0 5.07567 0.00000 0.02987
+ 25 5 9 0 6.11071 0.00000 0.02369
+ 26 5 10 0 8.79273 0.00000 0.01065
+ 27 6 7 0 3.86660 0.00000 0.03708
+ 28 6 8 0 5.60509 0.00000 0.02667
+ 29 6 9 0 5.35795 0.00000 0.02816
+ 30 6 10 0 6.72791 0.00000 0.02022
+ 31 7 8 0 3.85852 0.00000 0.03712
+ 32 7 9 0 5.69883 0.00000 0.02611
+ 33 7 10 0 5.58812 0.00000 0.02678
+ 34 8 9 0 3.88180 0.00000 0.03699
+ 35 8 10 0 5.37698 0.00000 0.02804
+ 36 9 10 0 3.86099 0.00000 0.03711
+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:
+ 1.000476840581750E-017 2.123461049398001E-017 6.125368411725002E-018
+
+
+ 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 0.000 180.000
+GLY 12 3.864 100.181 -87.304 0.000 0.000 180.000
+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 0.000 180.000
+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 0.000 180.000
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -1.644012E+01 WEIGHT= 1.352790E+00 (SC-SC)
+EVDW2= 4.471415E+01 WEIGHT= 1.593040E+00 (SC-p)
+EES= -9.165378E+01 WEIGHT= 7.153400E-01 (p-p)
+EVDWPP= -3.362882E+01 WEIGHT= 1.137100E-01 (p-p VDW)
+ESTR= 6.750243E+02 WEIGHT= 1.000000E+00 (stretching)
+EBE= -3.261471E+01 WEIGHT= 1.138730E+00 (bending)
+ESC= 5.789477E+01 WEIGHT= 1.625800E-01 (SC local)
+ETORS= 1.479510E+01 WEIGHT= 1.985990E+00 (torsional)
+ETORSD= 1.006444E+00 WEIGHT= 1.570690E+00 (double torsional)
+EHPB= 2.258117E-31 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= -6.528803E+01 WEIGHT= 4.288700E-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+EELLO= -4.012900E+00 WEIGHT= 1.603600E-01 (electrostatic-local)
+ETURN3= 1.829789E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
+ETURN4= 6.580750E-01 WEIGHT= 6.623000E-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= 6.605299E+02 (total)
+
+Initial:
+ Kinetic energy 3.07644E+01
+ potential energy 6.60530E+02
+ total energy 6.91294E+02
+
+ maximum acceleration 8.71067E+00
+
+ acceleration/energy drift too large 2.54738216344585
+ 32.6192079629551 split increased to 2 itime 1
+ itsplit 1
+ acceleration/energy drift too large 3.46736394386360
+ 22.4627033042234 split increased to 2 itime 2
+ itsplit 1
+ acceleration/energy drift too large 2.65539853827313
+ 16.1892862257053 split increased to 2 itime 4
+ itsplit 1
+ acceleration/energy drift too large 4.36010051430513
+ 19.1390577451144 split increased to 2 itime 5
+ itsplit 1
+ acceleration/energy drift too large 4.42672652529370
+ 12.9524194637811 split increased to 2 itime 6
+ itsplit 1
+ acceleration/energy drift too large 1.46464810882239
+ 11.7026774830263 split increased to 2 itime 7
+ itsplit 1
+ acceleration/energy drift too large 2.73019986500619
+ 10.3103506042108 split increased to 2 itime 10
+ itsplit 1
+ acceleration/energy drift too large 3.17859632545727
+ 13.3156535122049 split increased to 2 itime 139
+ itsplit 1
+ acceleration/energy drift too large 5.64267139078254
+ 17.3867783713496 split increased to 2 itime 661
+ itsplit 1
+ acceleration/energy drift too large 3.71230403451159
+ 11.8266519198005 split increased to 2 itime 891
+ itsplit 1
+Momenta zeroed out, time 199.80
+ acceleration/energy drift too large 5.87105162452256
+ 25.7013068404047 split increased to 2 itime 1260
+ itsplit 1
+ acceleration/energy drift too large 12.0902157466175
+ 91.3454602753492 split increased to 2 itime 1284
+ itsplit 1
+ acceleration/energy drift too large 4.70804620852380
+ 16.8805028788605 split increased to 2 itime 1474
+ itsplit 1
+ acceleration/energy drift too large 6.75852401279677
+ 12.6092984877714 split increased to 2 itime 1475
+ itsplit 1
+Momenta zeroed out, time 399.80
+ acceleration/energy drift too large 3.47280686905923
+ 14.0776637518706 split increased to 2 itime 2129
+ itsplit 1
+ acceleration/energy drift too large 4.71716014711916
+ 12.0400556190426 split increased to 2 itime 2568
+ itsplit 1
+ acceleration/energy drift too large 3.44188418118837
+ 14.3203903560517 split increased to 2 itime 2956
+ itsplit 1
+Momenta zeroed out, time 599.80
+Momenta zeroed out, time 799.80
+ acceleration/energy drift too large 6.23097465282156
+ 25.6652426198148 split increased to 2 itime 4431
+ itsplit 1
+ acceleration/energy drift too large 3.83416573595702
+ 12.9915532928604 split increased to 2 itime 4656
+ itsplit 1
+Momenta zeroed out, time 999.80
+ acceleration/energy drift too large 5.72107030636361
+ 12.7295675379765 split increased to 2 itime 5723
+ itsplit 1
+Momenta zeroed out, time 1199.80
+ acceleration/energy drift too large 6.29620900221662
+ 16.9767058752105 split increased to 2 itime 6997
+ itsplit 1
+Momenta zeroed out, time 1399.80
+ acceleration/energy drift too large 2.90682069318522
+ 16.5472391347793 split increased to 2 itime 7479
+ itsplit 1
+ acceleration/energy drift too large 3.97104937796825
+ 11.3503763088140 split increased to 2 itime 7527
+ itsplit 1
+ acceleration/energy drift too large 3.43598995456640
+ 10.3315500902151 split increased to 2 itime 7530
+ itsplit 1
+Momenta zeroed out, time 1599.80
+ acceleration/energy drift too large 5.39959599749701
+ 13.3007896560990 split increased to 2 itime 8244
+ itsplit 1
+ acceleration/energy drift too large 2.54454634133517
+ 17.0023851651389 split increased to 2 itime 8726
+ itsplit 1
+Momenta zeroed out, time 1799.80
+Velocities reset to random values, time 1999.80
+Momenta zeroed out, time 1999.80
+ acceleration/energy drift too large 6.25676280724269
+ 16.4232025127448 split increased to 2 itime 10650
+ itsplit 1
+Momenta zeroed out, time 2199.80
+ acceleration/energy drift too large 10.3786493959037
+ 37.1180527678115 split increased to 2 itime 11030
+ itsplit 1
+ acceleration/energy drift too large 4.34770896445017
+ 11.3144475077193 split increased to 2 itime 11316
+ itsplit 1
+ acceleration/energy drift too large 6.63181271965584
+ 17.3894448170520 split increased to 2 itime 11888
+ itsplit 1
+Momenta zeroed out, time 2399.80
+Momenta zeroed out, time 2599.80
+Momenta zeroed out, time 2799.80
+ acceleration/energy drift too large 4.32940490121899
+ 22.8895139048661 split increased to 2 itime 14416
+ itsplit 1
+ acceleration/energy drift too large 3.79517572326995
+ 14.3681062024848 split increased to 2 itime 14755
+ itsplit 1
+Momenta zeroed out, time 2999.80
+ acceleration/energy drift too large 2.95683360435630
+ 19.8905682188684 split increased to 2 itime 15715
+ itsplit 1
+ acceleration/energy drift too large 2.07748697747712
+ 11.7249290939771 split increased to 2 itime 15716
+ itsplit 1
+ acceleration/energy drift too large 2.97812018034266
+ 17.1554523422669 split increased to 2 itime 15951
+ itsplit 1
+Momenta zeroed out, time 3199.80
+ acceleration/energy drift too large 3.71593615977614
+ 12.7324407481962 split increased to 2 itime 16618
+ itsplit 1
+Momenta zeroed out, time 3399.80
+ acceleration/energy drift too large 3.90984980822290
+ 18.6332899806053 split increased to 2 itime 17232
+ itsplit 1
+Momenta zeroed out, time 3599.80
+ acceleration/energy drift too large 2.13338375865100
+ 10.5096802665672 split increased to 2 itime 18063
+ itsplit 1
+Momenta zeroed out, time 3799.80
+ acceleration/energy drift too large 3.01692007115320
+ 12.4337645615279 split increased to 2 itime 19216
+ itsplit 1
+ acceleration/energy drift too large 6.82689533486590
+ 22.0333833020121 split increased to 2 itime 19232
+ itsplit 1
+Velocities reset to random values, time 3999.80
+Momenta zeroed out, time 3999.80
+Momenta zeroed out, time 4199.80
+ acceleration/energy drift too large 4.40627534066727
+ 25.1086846366090 split increased to 2 itime 21482
+ itsplit 1
+ acceleration/energy drift too large 2.09408339943045
+ 10.7354402596516 split increased to 2 itime 21904
+ itsplit 1
+Momenta zeroed out, time 4399.80
+ acceleration/energy drift too large 3.16790119740048
+ 11.4950942903240 split increased to 2 itime 22140
+ itsplit 1
+Momenta zeroed out, time 4599.80
+Momenta zeroed out, time 4799.80
+ acceleration/energy drift too large 2.73127296463781
+ 16.6248091059780 split increased to 2 itime 24521
+ itsplit 1
+Momenta zeroed out, time 4999.80
+ acceleration/energy drift too large 4.15801503142508
+ 12.8812963786245 split increased to 2 itime 25362
+ itsplit 1
+ acceleration/energy drift too large 7.18857637685422
+ 18.7726261095932 split increased to 2 itime 25695
+ itsplit 1
+Momenta zeroed out, time 5199.80
+Momenta zeroed out, time 5399.80
+ acceleration/energy drift too large 4.12156114733282
+ 16.4281563802260 split increased to 2 itime 27476
+ itsplit 1
+Momenta zeroed out, time 5599.80
+Momenta zeroed out, time 5799.80
+ acceleration/energy drift too large 5.08808302441803
+ 11.2322857442811 split increased to 2 itime 29066
+ itsplit 1
+ acceleration/energy drift too large 13.5397675589922
+ 72.5810589654028 split increased to 2 itime 29512
+ itsplit 1
+ acceleration/energy drift too large 2.49830277088114
+ 10.3049321710372 split increased to 4 itime 29512
+ itsplit 2
+Velocities reset to random values, time 5999.80
+Momenta zeroed out, time 5999.80
+Momenta zeroed out, time 6199.80
+Momenta zeroed out, time 6399.80
+Momenta zeroed out, time 6599.80
+Momenta zeroed out, time 6799.80
+Momenta zeroed out, time 6999.80
+ acceleration/energy drift too large 4.52514261825137
+ 13.7862007047174 split increased to 2 itime 35290
+ itsplit 1
+Momenta zeroed out, time 7199.80
+Momenta zeroed out, time 7399.80
+ acceleration/energy drift too large 6.44722930382212
+ 17.1773980039479 split increased to 2 itime 37595
+ itsplit 1
+ acceleration/energy drift too large 4.49202465621047
+ 15.0632033176804 split increased to 2 itime 37836
+ itsplit 1
+Momenta zeroed out, time 7599.80
+Momenta zeroed out, time 7799.80
+Velocities reset to random values, time 7999.80
+Momenta zeroed out, time 7999.80
+Momenta zeroed out, time 8199.80
+Momenta zeroed out, time 8399.80
+Momenta zeroed out, time 8599.80
+ acceleration/energy drift too large 11.6171137223647
+ 53.8811523509361 split increased to 2 itime 43052
+ itsplit 1
+ acceleration/energy drift too large 11.1497947267214
+ 50.6138383995949 split increased to 2 itime 43093
+ itsplit 1
+Momenta zeroed out, time 8799.80
+Momenta zeroed out, time 8999.80
+ acceleration/energy drift too large 3.86350638321895
+ 10.0028940775315 split increased to 2 itime 45566
+ itsplit 1
+ acceleration/energy drift too large 5.99580175984127
+ 11.8884177262470 split increased to 2 itime 45578
+ itsplit 1
+Momenta zeroed out, time 9199.80
+ acceleration/energy drift too large 5.74114726020710
+ 15.4340051401765 split increased to 2 itime 46976
+ itsplit 1
+Momenta zeroed out, time 9399.80
+ acceleration/energy drift too large 2.65663355357588
+ 13.2948829982280 split increased to 2 itime 47225
+ itsplit 1
+Momenta zeroed out, time 9599.80
+Momenta zeroed out, time 9799.80
+ acceleration/energy drift too large 3.48019717894999
+ 10.3239196022935 split increased to 2 itime 49333
+ itsplit 1
+ acceleration/energy drift too large 4.24767933946826
+ 13.5897208196947 split increased to 2 itime 49924
+ itsplit 1
+Velocities reset to random values, time 9999.80
+Momenta zeroed out, time 9999.80
+Momenta zeroed out, time 10199.80
+ acceleration/energy drift too large 5.45289198138374
+ 12.0598074806159 split increased to 2 itime 51822
+ itsplit 1
+Momenta zeroed out, time 10399.80
+Momenta zeroed out, time 10599.80
+ acceleration/energy drift too large 4.23972346875354
+ 10.5132098457061 split increased to 2 itime 53337
+ itsplit 1
+Momenta zeroed out, time 10799.80
+ acceleration/energy drift too large 5.52072652261083
+ 12.6698581503560 split increased to 2 itime 54313
+ itsplit 1
+ acceleration/energy drift too large 4.02619681352346
+ 11.4596496074396 split increased to 2 itime 54616
+ itsplit 1
+Momenta zeroed out, time 10999.80
+ acceleration/energy drift too large 3.19726539177571
+ 17.2326150521805 split increased to 2 itime 55020
+ itsplit 1
+ acceleration/energy drift too large 11.9008678071625
+ 55.9316821896733 split increased to 2 itime 55218
+ itsplit 1
+Momenta zeroed out, time 11199.80
+ acceleration/energy drift too large 3.91269741024331
+ 10.5128602880261 split increased to 2 itime 56024
+ itsplit 1
+Momenta zeroed out, time 11399.80
+ acceleration/energy drift too large 2.14831522893845
+ 11.1038112954377 split increased to 2 itime 57122
+ itsplit 1
+ acceleration/energy drift too large 5.54596667349496
+ 36.0856150121221 split increased to 2 itime 57611
+ itsplit 1
+ acceleration/energy drift too large 8.65738234175276
+ 26.1015507535277 split increased to 2 itime 57752
+ itsplit 1
+ acceleration/energy drift too large 11.7328056321986
+ 70.8348146772487 split increased to 2 itime 57888
+ itsplit 1
+ acceleration/energy drift too large 9.73041145288556
+ 47.6768301749550 split increased to 2 itime 57954
+ itsplit 1
+Momenta zeroed out, time 11599.80
+Momenta zeroed out, time 11799.80
+ acceleration/energy drift too large 5.29984770369548
+ 12.8724824657779 split increased to 2 itime 59859
+ itsplit 1
+ acceleration/energy drift too large 6.59365874973963
+ 45.3300174281699 split increased to 2 itime 59949
+ itsplit 1
+Velocities reset to random values, time 11999.80
+Momenta zeroed out, time 11999.80
+Momenta zeroed out, time 12199.80
+ acceleration/energy drift too large 5.76318294357460
+ 11.1452230720701 split increased to 2 itime 61489
+ itsplit 1
+ acceleration/energy drift too large 2.72642638629821
+ 10.8627429041076 split increased to 2 itime 61743
+ itsplit 1
+Momenta zeroed out, time 12399.80
+ acceleration/energy drift too large 8.46146180405788
+ 33.3850502562509 split increased to 2 itime 62108
+ itsplit 1
+Momenta zeroed out, time 12599.80
+Momenta zeroed out, time 12799.80
+ acceleration/energy drift too large 7.03666972256239
+ 13.7389206730413 split increased to 2 itime 64174
+ itsplit 1
+Momenta zeroed out, time 12999.80
+Momenta zeroed out, time 13199.80
+ acceleration/energy drift too large 7.36192956373850
+ 24.6271459978856 split increased to 2 itime 66160
+ itsplit 1
+ acceleration/energy drift too large 3.27702040149987
+ 21.2652845248706 split increased to 2 itime 66392
+ itsplit 1
+ acceleration/energy drift too large 2.45503538810499
+ 18.5514257662582 split increased to 2 itime 66736
+ itsplit 1
+ acceleration/energy drift too large 24.1126742509251
+ 169.548874765085 split increased to 2 itime 66924
+ itsplit 1
+ acceleration/energy drift too large 5.62302705361363
+ 37.6921417549787 split increased to 4 itime 66924
+ itsplit 2
+Momenta zeroed out, time 13399.80
+Momenta zeroed out, time 13599.80
+ acceleration/energy drift too large 4.22800013234238
+ 11.3258975781898 split increased to 2 itime 68207
+ itsplit 1
+Momenta zeroed out, time 13799.80
+ acceleration/energy drift too large 5.12717636918813
+ 30.2966410292848 split increased to 2 itime 69705
+ itsplit 1
+Velocities reset to random values, time 13999.80
+Momenta zeroed out, time 13999.80
+ acceleration/energy drift too large 8.41585894260221
+ 29.5188737274204 split increased to 2 itime 70024
+ itsplit 1
+ acceleration/energy drift too large 2.96539290007317
+ 11.2570075197237 split increased to 2 itime 70025
+ itsplit 1
+Momenta zeroed out, time 14199.80
+Momenta zeroed out, time 14399.80
+Momenta zeroed out, time 14599.80
+ acceleration/energy drift too large 3.31606126407574
+ 11.6178894434840 split increased to 2 itime 73730
+ itsplit 1
+Momenta zeroed out, time 14799.80
+Momenta zeroed out, time 14999.80
+Momenta zeroed out, time 15199.80
+ acceleration/energy drift too large 2.65409044266129
+ 20.2590761216592 split increased to 2 itime 76593
+ itsplit 1
+ acceleration/energy drift too large 4.48533815337029
+ 15.9334360470316 split increased to 2 itime 76943
+ itsplit 1
+Momenta zeroed out, time 15399.80
+ acceleration/energy drift too large 4.44819088790164
+ 17.9984284541389 split increased to 2 itime 77302
+ itsplit 1
+Momenta zeroed out, time 15599.80
+ acceleration/energy drift too large 5.36312379892633
+ 11.1725588103697 split increased to 2 itime 78027
+ itsplit 1
+ acceleration/energy drift too large 4.05914677722310
+ 10.4186821507089 split increased to 2 itime 78029
+ itsplit 1
+ acceleration/energy drift too large 7.50332741680400
+ 26.1314918789018 split increased to 2 itime 78150
+ itsplit 1
+ acceleration/energy drift too large 7.61539718037226
+ 25.9698111615267 split increased to 2 itime 78462
+ itsplit 1
+Momenta zeroed out, time 15799.80
+ acceleration/energy drift too large 10.7200223021680
+ 39.8770067573447 split increased to 2 itime 79123
+ itsplit 1
+Velocities reset to random values, time 15999.80
+Momenta zeroed out, time 15999.80
+ acceleration/energy drift too large 4.76041118334219
+ 12.6746034555337 split increased to 2 itime 80074
+ itsplit 1
+Momenta zeroed out, time 16199.80
+Momenta zeroed out, time 16399.80
+ acceleration/energy drift too large 4.89159323744193
+ 10.8360279864784 split increased to 2 itime 82675
+ itsplit 1
+Momenta zeroed out, time 16599.80
+ acceleration/energy drift too large 8.69869473496810
+ 19.1389269385608 split increased to 2 itime 83110
+ itsplit 1
+ acceleration/energy drift too large 2.89507652387191
+ 14.2883757283603 split increased to 2 itime 83421
+ itsplit 1
+Momenta zeroed out, time 16799.80
+Momenta zeroed out, time 16999.80
+ acceleration/energy drift too large 7.08560999553944
+ 20.5519432730943 split increased to 2 itime 85681
+ itsplit 1
+ acceleration/energy drift too large 2.80568559190123
+ 15.0178146196797 split increased to 4 itime 85681
+ itsplit 1
+Momenta zeroed out, time 17199.80
+Momenta zeroed out, time 17399.80
+ acceleration/energy drift too large 5.24136096415904
+ 19.0632295682629 split increased to 2 itime 87062
+ itsplit 1
+ acceleration/energy drift too large 2.04161884849476
+ 10.4910264541200 split increased to 2 itime 87610
+ itsplit 1
+Momenta zeroed out, time 17599.80
+ acceleration/energy drift too large 4.66879251191556
+ 15.4931802926214 split increased to 2 itime 88994
+ itsplit 1
+Momenta zeroed out, time 17799.80
+Velocities reset to random values, time 17999.80
+Momenta zeroed out, time 17999.80
+ acceleration/energy drift too large 2.38348975497572
+ 16.5478181348260 split increased to 2 itime 90471
+ itsplit 1
+ acceleration/energy drift too large 6.04236600055773
+ 17.1924905307231 split increased to 2 itime 90593
+ itsplit 1
+ acceleration/energy drift too large 3.25909707781312
+ 12.3781558485386 split increased to 2 itime 90633
+ itsplit 1
+ acceleration/energy drift too large 7.45213107299183
+ 15.6991051992729 split increased to 2 itime 90635
+ itsplit 1
+Momenta zeroed out, time 18199.80
+ acceleration/energy drift too large 2.24730780803223
+ 16.3698666527881 split increased to 2 itime 91113
+ itsplit 1
+ acceleration/energy drift too large 5.74892604568396
+ 16.4960128568561 split increased to 2 itime 91912
+ itsplit 1
+Momenta zeroed out, time 18399.80
+ acceleration/energy drift too large 3.68750145855662
+ 11.1726044486768 split increased to 2 itime 92288
+ itsplit 1
+ acceleration/energy drift too large 7.27764351471912
+ 25.6168039032242 split increased to 2 itime 92436
+ itsplit 1
+Momenta zeroed out, time 18599.80
+ acceleration/energy drift too large 3.61950083185107
+ 12.3100537862731 split increased to 2 itime 93850
+ itsplit 1
+Momenta zeroed out, time 18799.80
+ acceleration/energy drift too large 7.50501354290798
+ 11.5636789582070 split increased to 2 itime 94014
+ itsplit 1
+Momenta zeroed out, time 18999.80
+ acceleration/energy drift too large 6.30993977389300
+ 19.5154212954545 split increased to 2 itime 95116
+ itsplit 1
+ acceleration/energy drift too large 5.99485249564914
+ 12.8233212373513 split increased to 2 itime 95926
+ itsplit 1
+Momenta zeroed out, time 19199.80
+ acceleration/energy drift too large 2.18694350599953
+ 10.1680313081587 split increased to 2 itime 96230
+ itsplit 1
+ acceleration/energy drift too large 16.7307829738647
+ 82.2586651462254 split increased to 2 itime 96533
+ itsplit 1
+ acceleration/energy drift too large 5.51262351108439
+ 12.6169491035539 split increased to 2 itime 96775
+ itsplit 1
+ acceleration/energy drift too large 2.51353571291587
+ 13.8422576497827 split increased to 2 itime 96995
+ itsplit 1
+Momenta zeroed out, time 19399.80
+ acceleration/energy drift too large 14.5663777889216
+ 100.987864930930 split increased to 2 itime 97671
+ itsplit 1
+ acceleration/energy drift too large 2.83127930611503
+ 18.3289083149652 split increased to 2 itime 97711
+ itsplit 1
+Momenta zeroed out, time 19599.80
+Momenta zeroed out, time 19799.80
+ acceleration/energy drift too large 1.25257058451719
+ 14.4876195117518 split increased to 2 itime 99663
+ itsplit 1
+Velocities reset to random values, time 19999.80
+Momenta zeroed out, time 19999.80
+ acceleration/energy drift too large 11.8762145147991
+ 65.2293169632272 split increased to 2 itime 100851
+ itsplit 1
+Momenta zeroed out, time 20199.80
+ acceleration/energy drift too large 4.85852503156474
+ 10.5082567424858 split increased to 2 itime 101470
+ itsplit 1
+ acceleration/energy drift too large 6.02572204542806
+ 23.2648240296604 split increased to 2 itime 101763
+ itsplit 1
+Momenta zeroed out, time 20399.80
+Momenta zeroed out, time 20599.80
+Momenta zeroed out, time 20799.80
+Momenta zeroed out, time 20999.80
+ acceleration/energy drift too large 3.93936676351050
+ 10.2082702039961 split increased to 2 itime 105270
+ itsplit 1
+ acceleration/energy drift too large 5.87390771618274
+ 15.4980613206540 split increased to 2 itime 105272
+ itsplit 1
+ acceleration/energy drift too large 4.66701480021919
+ 10.0815973225253 split increased to 2 itime 105830
+ itsplit 1
+ acceleration/energy drift too large 2.92648235692769
+ 12.4828020968280 split increased to 2 itime 105831
+ itsplit 1
+Momenta zeroed out, time 21199.80
+ acceleration/energy drift too large 2.47504654678754
+ 14.8095280215995 split increased to 2 itime 106792
+ itsplit 1
+Momenta zeroed out, time 21399.80
+Momenta zeroed out, time 21599.80
+ acceleration/energy drift too large 4.07483200736213
+ 11.1038141954723 split increased to 2 itime 108116
+ itsplit 1
+ acceleration/energy drift too large 4.68050201087160
+ 11.6306345070318 split increased to 2 itime 108990
+ itsplit 1
+ acceleration/energy drift too large 6.53563681202678
+ 14.1049726136304 split increased to 2 itime 108992
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+ 15.1415394171797 split increased to 2 itime 952199
+ itsplit 1
+ acceleration/energy drift too large 3.87513003410829
+ 10.5428007243267 split increased to 2 itime 952200
+ itsplit 1
+ acceleration/energy drift too large 3.20249990527865
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+ itsplit 1
+Momenta zeroed out, time 190599.80
+Momenta zeroed out, time 190799.80
+Momenta zeroed out, time 190999.80
+Momenta zeroed out, time 191199.80
+ acceleration/energy drift too large 5.41386689182131
+ 17.8721708154713 split increased to 2 itime 956638
+ itsplit 1
+Momenta zeroed out, time 191399.80
+ acceleration/energy drift too large 8.71557544953530
+ 30.8663275384695 split increased to 2 itime 957286
+ itsplit 1
+Momenta zeroed out, time 191599.80
+ acceleration/energy drift too large 1.79908243209367
+ 16.0744064564434 split increased to 2 itime 958103
+ itsplit 1
+ acceleration/energy drift too large 5.40472696424416
+ 20.1780546503174 split increased to 2 itime 958644
+ itsplit 1
+Momenta zeroed out, time 191799.80
+ acceleration/energy drift too large 4.29571045500132
+ 15.0779607398785 split increased to 2 itime 959789
+ itsplit 1
+Velocities reset to random values, time 191999.80
+Momenta zeroed out, time 191999.80
+Momenta zeroed out, time 192199.80
+ acceleration/energy drift too large 6.47923706123576
+ 15.0181016931428 split increased to 2 itime 961445
+ itsplit 1
+Momenta zeroed out, time 192399.80
+ acceleration/energy drift too large 6.68059062369496
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+ itsplit 1
+ acceleration/energy drift too large 10.1253679398236
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+ itsplit 1
+ acceleration/energy drift too large 3.43371992926497
+ 12.8103260525196 split increased to 2 itime 962830
+ itsplit 1
+ acceleration/energy drift too large 3.15168069252562
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+ itsplit 1
+Momenta zeroed out, time 192599.80
+ acceleration/energy drift too large 2.51483400696555
+ 22.1223933210593 split increased to 2 itime 963140
+ itsplit 1
+ acceleration/energy drift too large 12.7599996579491
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+ itsplit 1
+ acceleration/energy drift too large 4.08590975471296
+ 10.0800337789047 split increased to 2 itime 963943
+ itsplit 1
+Momenta zeroed out, time 192799.80
+ acceleration/energy drift too large 5.81658842323702
+ 12.0868274704428 split increased to 2 itime 964063
+ itsplit 1
+ acceleration/energy drift too large 5.37953155399738
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+ itsplit 1
+ acceleration/energy drift too large 2.45218528935955
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+ itsplit 1
+ acceleration/energy drift too large 7.04515670097251
+ 15.6984093930994 split increased to 2 itime 964910
+ itsplit 1
+Momenta zeroed out, time 192999.80
+ acceleration/energy drift too large 2.02376899534204
+ 13.8705376485198 split increased to 2 itime 965340
+ itsplit 1
+ acceleration/energy drift too large 3.52775755221493
+ 22.2560466201668 split increased to 2 itime 965618
+ itsplit 1
+ acceleration/energy drift too large 15.2609658206373
+ 97.0750823888165 split increased to 2 itime 965937
+ itsplit 1
+Momenta zeroed out, time 193199.80
+ acceleration/energy drift too large 6.29774484178705
+ 15.6895492233872 split increased to 2 itime 966514
+ itsplit 1
+Momenta zeroed out, time 193399.80
+ acceleration/energy drift too large 8.25073989313188
+ 29.0351309410350 split increased to 2 itime 967503
+ itsplit 1
+ acceleration/energy drift too large 3.08823442538002
+ 16.5304704479260 split increased to 2 itime 967716
+ itsplit 1
+ acceleration/energy drift too large 3.56662114402234
+ 11.0682685619333 split increased to 2 itime 967930
+ itsplit 1
+Momenta zeroed out, time 193599.80
+ acceleration/energy drift too large 4.01976100143736
+ 10.1349032228359 split increased to 2 itime 968946
+ itsplit 1
+Momenta zeroed out, time 193799.80
+Velocities reset to random values, time 193999.80
+Momenta zeroed out, time 193999.80
+ acceleration/energy drift too large 2.17795359308490
+ 10.0192944605561 split increased to 2 itime 970515
+ itsplit 1
+Momenta zeroed out, time 194199.80
+ acceleration/energy drift too large 3.55386056023440
+ 11.2572077135150 split increased to 2 itime 971680
+ itsplit 1
+ acceleration/energy drift too large 6.20335461982229
+ 12.3177736771869 split increased to 2 itime 971946
+ itsplit 1
+Momenta zeroed out, time 194399.80
+Momenta zeroed out, time 194599.80
+ acceleration/energy drift too large 3.09578531681258
+ 18.9788932915633 split increased to 2 itime 973387
+ itsplit 1
+Momenta zeroed out, time 194799.80
+ acceleration/energy drift too large 3.85726676612686
+ 18.9380885163535 split increased to 2 itime 974589
+ itsplit 1
+Momenta zeroed out, time 194999.80
+Momenta zeroed out, time 195199.80
+ acceleration/energy drift too large 6.77118271126520
+ 17.3436247632342 split increased to 2 itime 976079
+ itsplit 1
+ acceleration/energy drift too large 8.46481505433754
+ 34.6450560030810 split increased to 2 itime 976287
+ itsplit 1
+ acceleration/energy drift too large 2.89713324290634
+ 10.3951812848957 split increased to 2 itime 976533
+ itsplit 1
+Momenta zeroed out, time 195399.80
+ acceleration/energy drift too large 3.57475764287956
+ 14.4060743887320 split increased to 2 itime 977237
+ itsplit 1
+Momenta zeroed out, time 195599.80
+ acceleration/energy drift too large 5.94646137533256
+ 13.7663269007481 split increased to 2 itime 978126
+ itsplit 1
+Momenta zeroed out, time 195799.80
+ acceleration/energy drift too large 4.69441906671640
+ 18.8343473703442 split increased to 2 itime 979787
+ itsplit 1
+Velocities reset to random values, time 195999.80
+Momenta zeroed out, time 195999.80
+Momenta zeroed out, time 196199.80
+ acceleration/energy drift too large 3.51804806019468
+ 10.8848848749224 split increased to 2 itime 981798
+ itsplit 1
+Momenta zeroed out, time 196399.80
+ acceleration/energy drift too large 2.82399415701623
+ 17.2967251434885 split increased to 2 itime 982819
+ itsplit 1
+ acceleration/energy drift too large 3.11247137754491
+ 12.5597107982358 split increased to 2 itime 982979
+ itsplit 1
+ acceleration/energy drift too large 9.33565034911110
+ 39.9303410190092 split increased to 2 itime 982991
+ itsplit 1
+Momenta zeroed out, time 196599.80
+ acceleration/energy drift too large 4.24242930006207
+ 14.6696872540187 split increased to 2 itime 983799
+ itsplit 1
+ acceleration/energy drift too large 4.28379090434117
+ 23.5341808964836 split increased to 2 itime 983972
+ itsplit 1
+Momenta zeroed out, time 196799.80
+ acceleration/energy drift too large 2.29205626766361
+ 12.4765656247358 split increased to 2 itime 984963
+ itsplit 1
+Momenta zeroed out, time 196999.80
+ acceleration/energy drift too large 5.83448188286563
+ 25.1927872601466 split increased to 2 itime 985978
+ itsplit 1
+Momenta zeroed out, time 197199.80
+ acceleration/energy drift too large 10.8877200227204
+ 52.8875433003506 split increased to 2 itime 986875
+ itsplit 1
+ acceleration/energy drift too large 1.77502817961635
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+ itsplit 1
+Momenta zeroed out, time 197399.80
+ acceleration/energy drift too large 5.95785210948419
+ 18.2212342221831 split increased to 2 itime 987719
+ itsplit 1
+ acceleration/energy drift too large 9.42804233729287
+ 37.9784005573442 split increased to 2 itime 987856
+ itsplit 1
+Momenta zeroed out, time 197599.80
+Momenta zeroed out, time 197799.80
+Velocities reset to random values, time 197999.80
+Momenta zeroed out, time 197999.80
+ acceleration/energy drift too large 4.35559881544837
+ 13.5933365663074 split increased to 2 itime 990954
+ itsplit 1
+Momenta zeroed out, time 198199.80
+ acceleration/energy drift too large 4.68981359226657
+ 22.3499417155997 split increased to 2 itime 991163
+ itsplit 1
+ acceleration/energy drift too large 4.07799165989196
+ 25.0708682707398 split increased to 2 itime 991496
+ itsplit 1
+ acceleration/energy drift too large 4.25240357805470
+ 22.3277687860722 split increased to 2 itime 991622
+ itsplit 1
+Momenta zeroed out, time 198399.80
+ acceleration/energy drift too large 5.94522866903225
+ 44.3981733918464 split increased to 2 itime 992808
+ itsplit 1
+Momenta zeroed out, time 198599.80
+ acceleration/energy drift too large 5.82596931904866
+ 21.7907755731782 split increased to 2 itime 993191
+ itsplit 1
+ acceleration/energy drift too large 2.64866804740678
+ 10.3174273292006 split increased to 2 itime 993812
+ itsplit 1
+Momenta zeroed out, time 198799.80
+Momenta zeroed out, time 198999.80
+Momenta zeroed out, time 199199.80
+ acceleration/energy drift too large 5.24171569543177
+ 13.1921695039990 split increased to 2 itime 996334
+ itsplit 1
+Momenta zeroed out, time 199399.80
+ acceleration/energy drift too large 5.28906385793724
+ 21.9783006341846 split increased to 2 itime 997024
+ itsplit 1
+ acceleration/energy drift too large 3.31892431053486
+ 22.5060506211474 split increased to 2 itime 997536
+ itsplit 1
+ acceleration/energy drift too large 9.17839200019229
+ 42.8038664859255 split increased to 2 itime 997765
+ itsplit 1
+ acceleration/energy drift too large 5.93681210442767
+ 13.1062462650758 split increased to 2 itime 997904
+ itsplit 1
+Momenta zeroed out, time 199599.80
+ acceleration/energy drift too large 4.19589519633603
+ 13.4930991071059 split increased to 2 itime 998604
+ itsplit 1
+Momenta zeroed out, time 199799.80
+ acceleration/energy drift too large 6.49286448905169
+ 13.2275752797417 split increased to 2 itime 999347
+ itsplit 1
+ acceleration/energy drift too large 6.66649775002055
+ 22.7194577597303 split increased to 2 itime 999764
+ itsplit 1
+ acceleration/energy drift too large 5.27780335624920
+ 21.0448070713183 split increased to 2 itime 999933
+ itsplit 1
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 1.56250E-02
+ Energy & gradient evaluation: 3.33070E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.54570E+02
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 365.386718750000 sec
projects / unres.git / blobdiff