--- /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
+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
+
+
+********************************************************************************
+ 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:
+ 6.942084199955001E-018 2.205132628221000E-017 -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
+
+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 0.000 180.000
+GLY 12 3.800 90.000 180.000 0.000 0.000 180.000
+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 0.000 180.000
+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 0.000 180.000
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -1.854624E+01 WEIGHT= 1.352790E+00 (SC-SC)
+EVDW2= 2.387106E+01 WEIGHT= 1.593040E+00 (SC-p)
+EES= -7.520330E+00 WEIGHT= 7.153400E-01 (p-p)
+EVDWPP= -2.624923E+01 WEIGHT= 1.137100E-01 (p-p VDW)
+ESTR= 8.665144E-27 WEIGHT= 1.000000E+00 (stretching)
+EBE= 1.082023E+00 WEIGHT= 1.138730E+00 (bending)
+ESC= 9.168846E+01 WEIGHT= 1.625800E-01 (SC local)
+ETORS= 2.664535E-15 WEIGHT= 1.985990E+00 (torsional)
+ETORSD= -2.547586E+00 WEIGHT= 1.570690E+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= -4.501075E+00 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= 2.197932E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
+ETURN3= -1.258124E+00 WEIGHT= 1.687220E+00 (turns, 3rd order)
+ETURN4= 9.498513E+00 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= 2.247374E+01 (total)
+
+Initial:
+ Kinetic energy 3.16218E+01
+ potential energy 2.24737E+01
+ total energy 5.40956E+01
+
+ maximum acceleration 9.56320E-01
+
+ acceleration/energy drift too large 2.72319612738728
+ 17.4616252925770 split increased to 2 itime 215
+ itsplit 1
+Momenta zeroed out, time 199.80
+ acceleration/energy drift too large 6.54037287323364
+ 43.0752464567129 split increased to 2 itime 1036
+ itsplit 1
+ acceleration/energy drift too large 3.79192345431911
+ 23.5278479921562 split increased to 2 itime 1575
+ itsplit 1
+Momenta zeroed out, time 399.80
+ acceleration/energy drift too large 5.41085581577589
+ 15.6625620840552 split increased to 2 itime 2870
+ itsplit 1
+Momenta zeroed out, time 599.80
+Momenta zeroed out, time 799.80
+ acceleration/energy drift too large 7.74932740008838
+ 28.8653022358699 split increased to 2 itime 4455
+ itsplit 1
+ acceleration/energy drift too large 1.71053814240372
+ 13.7465758337077 split increased to 2 itime 4456
+ itsplit 1
+Momenta zeroed out, time 999.80
+ acceleration/energy drift too large 4.75525602222451
+ 12.7186746693408 split increased to 2 itime 5312
+ itsplit 1
+ acceleration/energy drift too large 4.81872135805603
+ 12.6113913730400 split increased to 2 itime 5479
+ itsplit 1
+ acceleration/energy drift too large 11.2080358277831
+ 42.1594432864146 split increased to 2 itime 5660
+ itsplit 1
+Momenta zeroed out, time 1199.80
+Momenta zeroed out, time 1399.80
+Momenta zeroed out, time 1599.80
+Momenta zeroed out, time 1799.80
+ acceleration/energy drift too large 7.87208849560482
+ 36.1532377853196 split increased to 2 itime 9930
+ itsplit 1
+Velocities reset to random values, time 1999.80
+Momenta zeroed out, time 1999.80
+ acceleration/energy drift too large 5.13933399311405
+ 34.0755566561440 split increased to 2 itime 10049
+ itsplit 1
+ acceleration/energy drift too large 4.63142016007299
+ 15.2525364773005 split increased to 2 itime 10838
+ itsplit 1
+Momenta zeroed out, time 2199.80
+ acceleration/energy drift too large 6.43830801465224
+ 10.6689056620213 split increased to 2 itime 11207
+ itsplit 1
+ acceleration/energy drift too large 6.06555078252303
+ 19.4623495316245 split increased to 2 itime 11740
+ itsplit 1
+ acceleration/energy drift too large 5.80470953044753
+ 11.8239568884976 split increased to 2 itime 11795
+ itsplit 1
+Momenta zeroed out, time 2399.80
+ acceleration/energy drift too large 5.01076055291079
+ 13.0734810130944 split increased to 2 itime 12306
+ itsplit 1
+Momenta zeroed out, time 2599.80
+ acceleration/energy drift too large 9.86549744108878
+ 42.7111982766888 split increased to 2 itime 13282
+ itsplit 1
+ acceleration/energy drift too large 2.44519745738783
+ 10.7923969269299 split increased to 4 itime 13282
+ itsplit 2
+Momenta zeroed out, time 2799.80
+ acceleration/energy drift too large 3.93287862960254
+ 10.3125199361807 split increased to 2 itime 14633
+ itsplit 1
+Momenta zeroed out, time 2999.80
+Momenta zeroed out, time 3199.80
+Momenta zeroed out, time 3399.80
+ acceleration/energy drift too large 4.20638074171685
+ 12.0747956386201 split increased to 2 itime 17124
+ itsplit 1
+ acceleration/energy drift too large 3.87243098707320
+ 21.7450484202249 split increased to 2 itime 17395
+ itsplit 1
+ acceleration/energy drift too large 6.21402373003133
+ 10.9983016658366 split increased to 2 itime 17601
+ itsplit 1
+ acceleration/energy drift too large 4.88921084924652
+ 15.0898379891463 split increased to 2 itime 17777
+ itsplit 1
+Momenta zeroed out, time 3599.80
+ acceleration/energy drift too large 4.69454184726033
+ 24.6989506577125 split increased to 2 itime 18132
+ itsplit 1
+ acceleration/energy drift too large 5.16242081544977
+ 22.7902608716027 split increased to 2 itime 18503
+ itsplit 1
+ acceleration/energy drift too large 2.36873673284054
+ 14.8965905631725 split increased to 2 itime 18842
+ itsplit 1
+Momenta zeroed out, time 3799.80
+ acceleration/energy drift too large 4.85228687004143
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+ itsplit 1
+Momenta zeroed out, time 194999.80
+Momenta zeroed out, time 195199.80
+Momenta zeroed out, time 195399.80
+Momenta zeroed out, time 195599.80
+ acceleration/energy drift too large 4.12068468866393
+ 11.0076528156944 split increased to 2 itime 978406
+ itsplit 1
+ acceleration/energy drift too large 5.73551742791258
+ 18.3856132438694 split increased to 2 itime 978973
+ itsplit 1
+Momenta zeroed out, time 195799.80
+ acceleration/energy drift too large 8.33925823764361
+ 32.0906705161328 split increased to 2 itime 979537
+ itsplit 1
+ acceleration/energy drift too large 4.00747172785155
+ 13.6288116570557 split increased to 2 itime 979676
+ itsplit 1
+ acceleration/energy drift too large 5.34886075679711
+ 38.5217680642050 split increased to 2 itime 979877
+ itsplit 1
+Velocities reset to random values, time 195999.80
+Momenta zeroed out, time 195999.80
+ acceleration/energy drift too large 5.58399089447018
+ 14.9520411650888 split increased to 2 itime 980672
+ itsplit 1
+ acceleration/energy drift too large 6.62559590717301
+ 17.3993356243298 split increased to 2 itime 980949
+ itsplit 1
+Momenta zeroed out, time 196199.80
+ acceleration/energy drift too large 4.53363189233597
+ 21.8829936187962 split increased to 2 itime 981548
+ itsplit 1
+ acceleration/energy drift too large 5.55498473962332
+ 13.3612126534601 split increased to 2 itime 981653
+ itsplit 1
+Momenta zeroed out, time 196399.80
+Momenta zeroed out, time 196599.80
+ acceleration/energy drift too large 3.89807966732855
+ 21.6048039617470 split increased to 2 itime 983016
+ itsplit 1
+Momenta zeroed out, time 196799.80
+ acceleration/energy drift too large 6.14518005179160
+ 12.2412991831814 split increased to 2 itime 984137
+ itsplit 1
+Momenta zeroed out, time 196999.80
+Momenta zeroed out, time 197199.80
+ acceleration/energy drift too large 5.42231890674944
+ 31.0847431745810 split increased to 2 itime 986083
+ itsplit 1
+ acceleration/energy drift too large 4.16415578451689
+ 21.8299874905124 split increased to 2 itime 986135
+ itsplit 1
+ acceleration/energy drift too large 9.04158352799910
+ 21.2029091567497 split increased to 2 itime 986216
+ itsplit 1
+ acceleration/energy drift too large 3.92761749710541
+ 15.7914775558885 split increased to 2 itime 986584
+ itsplit 1
+ acceleration/energy drift too large 8.22986359727857
+ 26.2843658501537 split increased to 2 itime 986643
+ itsplit 1
+Momenta zeroed out, time 197399.80
+ acceleration/energy drift too large 5.16711859918180
+ 20.3906857575241 split increased to 2 itime 987266
+ itsplit 1
+Momenta zeroed out, time 197599.80
+ acceleration/energy drift too large 7.83474393165542
+ 18.7013228871402 split increased to 2 itime 988291
+ itsplit 1
+Momenta zeroed out, time 197799.80
+ acceleration/energy drift too large 5.17260337784845
+ 17.3617626482651 split increased to 2 itime 989182
+ itsplit 1
+ acceleration/energy drift too large 4.33088923480888
+ 10.2582389492590 split increased to 2 itime 989465
+ itsplit 1
+ acceleration/energy drift too large 2.58045438738235
+ 10.6658863076609 split increased to 2 itime 989466
+ itsplit 1
+ acceleration/energy drift too large 7.26388819666526
+ 21.6267630643166 split increased to 2 itime 989783
+ itsplit 1
+Velocities reset to random values, time 197999.80
+Momenta zeroed out, time 197999.80
+ acceleration/energy drift too large 4.83501855164138
+ 21.5570193217838 split increased to 2 itime 990614
+ itsplit 1
+Momenta zeroed out, time 198199.80
+Momenta zeroed out, time 198399.80
+ acceleration/energy drift too large 10.3058453934355
+ 42.7830673391108 split increased to 2 itime 992725
+ itsplit 1
+ acceleration/energy drift too large 2.49101496628969
+ 10.1924993728903 split increased to 4 itime 992725
+ itsplit 2
+Momenta zeroed out, time 198599.80
+ acceleration/energy drift too large 5.98371241874988
+ 28.2393140002809 split increased to 2 itime 993126
+ itsplit 1
+ acceleration/energy drift too large 6.75495050971541
+ 19.4260559844452 split increased to 2 itime 993718
+ itsplit 1
+Momenta zeroed out, time 198799.80
+ acceleration/energy drift too large 3.73361946278839
+ 15.4404075967740 split increased to 2 itime 994448
+ itsplit 1
+ acceleration/energy drift too large 6.50549937351096
+ 23.7261025340518 split increased to 2 itime 994554
+ itsplit 1
+Momenta zeroed out, time 198999.80
+ acceleration/energy drift too large 4.05918350108196
+ 13.2717997561855 split increased to 2 itime 995005
+ itsplit 1
+ acceleration/energy drift too large 5.65835700242759
+ 12.0238498858232 split increased to 2 itime 995110
+ itsplit 1
+ acceleration/energy drift too large 6.18191041323383
+ 14.8379670494418 split increased to 2 itime 995172
+ itsplit 1
+ acceleration/energy drift too large 3.85035083862788
+ 11.8232548573595 split increased to 2 itime 995261
+ itsplit 1
+Momenta zeroed out, time 199199.80
+ acceleration/energy drift too large 4.30571270589597
+ 13.3012238591509 split increased to 2 itime 996337
+ itsplit 1
+ acceleration/energy drift too large 5.26768328020865
+ 22.4083263878810 split increased to 2 itime 996595
+ itsplit 1
+ acceleration/energy drift too large 14.2435971240032
+ 88.1719231312067 split increased to 2 itime 996864
+ itsplit 1
+ acceleration/energy drift too large 3.59455121920436
+ 21.4591042793336 split increased to 4 itime 996864
+ itsplit 1
+Momenta zeroed out, time 199399.80
+ acceleration/energy drift too large 7.31358189439833
+ 16.5117026683757 split increased to 2 itime 997263
+ itsplit 1
+ acceleration/energy drift too large 6.27660755433854
+ 18.1990415187887 split increased to 2 itime 997676
+ itsplit 1
+ acceleration/energy drift too large 5.30338607276102
+ 13.5193400543381 split increased to 2 itime 997777
+ itsplit 1
+Momenta zeroed out, time 199599.80
+ acceleration/energy drift too large 9.75998508067627
+ 40.2031719448890 split increased to 2 itime 998225
+ itsplit 1
+Momenta zeroed out, time 199799.80
+ acceleration/energy drift too large 4.43997242505106
+ 11.9680235874614 split increased to 2 itime 999203
+ itsplit 1
+ acceleration/energy drift too large 6.09383858238315
+ 14.6838535255590 split increased to 2 itime 999928
+ itsplit 1
+Velocities reset to random values, time 199999.80
+Momenta zeroed out, time 199999.80
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 2.73438E-02
+ Energy & gradient evaluation: 3.29441E+02
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 3.50379E+02
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 357.144531250000 sec