Output file : 1L2Y_MD.out_GB000
Sidechain potential file :
- /users/czarek/UNRES/export_v3/PARAM/scinter_GB.parm
- SCp potential file : /users/czarek/UNRES/export_v3/PARAM/scp.parm
+ /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
+ p8g-sc
+ SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
Electrostatic potential file :
- /users/czarek/UNRES/export_v3/PARAM/electr_631Gdp.parm
+ /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
Cumulant coefficient file :
- /users/czarek/UNRES/export_v3/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
Torsional parameter file :
- /users/czarek/UNRES/export_v3/PARAM/torsion_631Gdp.parm
+ /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
Double torsional parameter file :
- /users/czarek/UNRES/export_v3/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/czarek/UNRES/export_v3/PARAM/rotcorr_AM1.parm
- Bond & inertia constant file : /users/czarek/UNRES/export_v3/PARAM/bond.parm
+ /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/czarek/UNRES/export_v3/PARAM/thetaml.5parm
+ /users/pk376/unres-git/unres/PARAM/thetaml.5parm
Rotamer parameter file :
- /users/czarek/UNRES/export_v3/PARAM/scgauss.parm
+ /users/pk376/unres-git/unres/PARAM/scgauss.parm
Threading database :
- /users/czarek/UNRES/export_v3/PARAM/patterns.cart
+ /users/pk376/unres-git/unres/PARAM/patterns.cart
--------------------------------------------------------------------------------
********************************************************************************
United-residue force field calculation - parallel job.
********************************************************************************
- ### LAST MODIFIED 04/08/11 11:00AM by czarek
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
++++ Compile info ++++
- Version 2.5 build 36
- compiled Thu Dec 1 05:12:23 2011
- compiled by czarek@matrix.chem.cornell.edu
+ Version 2.5 build 302
+ compiled Mon Jul 23 17:42:12 2012
+ compiled by jal47@matrix.chem.cornell.edu
OS name: Linux
- OS release: 2.6.34.8-68.fc13.x86_64
- OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011
+ OS release: 2.6.34.9-69.fc13.x86_64
+ OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
flags:
- CPPFLAGS = -DCRYST_BOND -DCRYST_THETA -DCRYST_S...
INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
- FC= ifort
- OPT = -O3 -ip -w
+ 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 ...
- BIN = ../bin/unres_120111_mpich1_oldparm.exe
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
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= -3059742
- ran_num 0.273754117333397
+ MPI: node= 0 iseed(4)= 0 0 -46
+ -45086
+ ran_num 6.422640197456531E-013
RMSDBC = 3.0
RMSDBC1 = 0.5
RMSDBC1MAX = 1.5
====================MD calculation start====================
Initial velocities randomly generated
Initial velocities
- 0 0.14116 0.06019 0.00651 0.00000 0.00000 0.00000
+ 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 -0.17175 -0.01249 -0.15331 -0.02090 -0.05792 -0.09881
- 3 0.15276 0.01076 0.15619 -0.00869 -0.01649 0.14952
- 4 0.09714 0.21962 -0.00076 -0.13161 0.00105 -0.13191
- 5 -0.28995 -0.28661 -0.04399 -0.20794 -0.09712 0.06109
- 6 0.02606 -0.09397 0.00121 0.02142 0.02371 0.06777
- 7 0.14043 0.10719 0.11062 0.03017 0.12211 0.14888
- 8 -0.15894 0.05289 -0.04945 -0.08870 -0.06076 0.05527
- 9 0.00083 -0.06721 -0.12843 0.11538 -0.05179 -0.14286
- 10 0.29223 -0.07835 0.13064 0.07317 0.00083 0.11341
- 11 -0.41159 0.15104 -0.01780 0.00000 0.00000 0.00000
- 12 0.28145 -0.01326 0.08243 0.00000 0.00000 0.00000
- 13 -0.33623 0.09347 -0.10808 -0.02992 0.03048 -0.13246
- 14 0.40983 0.00917 -0.03051 0.24109 -0.19177 -0.02812
- 15 -0.14238 -0.04269 0.11329 -0.06397 -0.14551 -0.10490
- 16 -0.11159 -0.01629 0.01549 0.00000 0.00000 0.00000
- 17 0.08712 -0.04737 0.04618 0.02491 -0.13909 -0.04091
- 18 -0.17195 -0.14441 -0.13341 0.13324 -0.01700 -0.06373
- 19 0.13399 0.09745 -0.00585 0.01171 0.10181 -0.02391
- 20 -0.08296 -0.16674 0.16475 0.07397 -0.09732 -0.22217
- 21 0.00000 0.00000 0.00000 0.05726 0.10954 -0.06352
+ 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:
- 2.057102891604313E-017 3.164773679391251E-017 -5.308652623495002E-018
+ 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018
alpha-carbon coordinates centroid coordinates
Virtual-chain energies:
-EVDW= -1.947821E+01 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC)
EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
EES= -7.520330E+00 WEIGHT= 7.153400D-01 (p-p)
EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
ETORS= 2.664535E-15 WEIGHT= 1.985990D+00 (torsional)
ETORSD= -2.547586E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
ECORR4= -4.501075E+00 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)
EDIHC= 0.000000E+00 (dihedral angle constraints)
ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
UCONST= 0.000000E+00 (Constraint energy)
-ETOT= 2.121298E+01 (total)
+ETOT= 2.482802E+01 (total)
Initial:
- Kinetic energy 2.60624E+01
- potential energy 2.12130E+01
- total energy 4.72754E+01
+ Kinetic energy 3.16218E+01
+ potential energy 2.48280E+01
+ total energy 5.64498E+01
- maximum acceleration 9.35162E-01
+ maximum acceleration 7.07629E-01
+ acceleration/energy drift too large 5.53334427250612
+ 14.0333749201923 split increased to 2 itime 691
+ itsplit 1
+ acceleration/energy drift too large 3.01926621757694
+ 12.4435653655930 split increased to 2 itime 760
+ itsplit 1
+ acceleration/energy drift too large 6.99336597524701
+ 40.0073284011889 split increased to 2 itime 858
+ itsplit 1
+ acceleration/energy drift too large 2.61411008309278
+ 18.8713939712841 split increased to 2 itime 903
+ itsplit 1
+ acceleration/energy drift too large 5.25779594945681
+ 33.9160029310141 split increased to 2 itime 1014
+ itsplit 1
+ acceleration/energy drift too large 10.2022012449163
+ 37.0305314146081 split increased to 2 itime 1163
+ itsplit 1
+ acceleration/energy drift too large 2.31793673205906
+ 11.4527183262993 split increased to 2 itime 1225
+ itsplit 1
+ acceleration/energy drift too large 3.24285407795580
+ 18.2763716902980 split increased to 2 itime 1736
+ itsplit 1
+ acceleration/energy drift too large 6.92003143874492
+ 16.2280569830541 split increased to 2 itime 1852
+ itsplit 1
+ acceleration/energy drift too large 2.78843633163088
+ 11.1144283631456 split increased to 2 itime 1955
+ itsplit 1
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+ 15.6317112181760 split increased to 2 itime 1994
+ itsplit 1
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+ 10.4039895077980 split increased to 2 itime 2270
+ itsplit 1
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+ 11.0572402296664 split increased to 2 itime 2289
+ itsplit 1
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+ 24.4615067706451 split increased to 2 itime 3233
+ itsplit 1
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+ 11.4143733491347 split increased to 2 itime 3386
+ itsplit 1
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+ 11.4965425963762 split increased to 2 itime 3622
+ itsplit 1
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+ 17.2292209651819 split increased to 2 itime 3632
+ itsplit 1
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+ 11.9714610201356 split increased to 2 itime 3989
+ itsplit 1
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+ 10.7628609252721 split increased to 2 itime 4004
+ itsplit 1
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+ 10.4452335236689 split increased to 2 itime 4739
+ itsplit 1
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+ 17.5732145011782 split increased to 2 itime 4817
+ itsplit 1
+ acceleration/energy drift too large 9.62274829653999
+ 32.9708820630543 split increased to 2 itime 5311
+ itsplit 1
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+ 12.9531503992635 split increased to 4 itime 5311
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+ 15.5901579594852 split increased to 2 itime 5982
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+ 25.5125121615484 split increased to 2 itime 6603
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ 58.7402135743846 split increased to 2 itime 20691
+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ 12.5292366278746 split increased to 2 itime 21177
+ itsplit 1
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+ 14.9620973877420 split increased to 2 itime 21182
+ itsplit 1
+ acceleration/energy drift too large 4.24075226911826
+ 11.7661568572352 split increased to 2 itime 21240
+ itsplit 1
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+ 19.7234366922761 split increased to 2 itime 21362
+ itsplit 1
+ acceleration/energy drift too large 2.82666574643600
+ 10.6165386165266 split increased to 2 itime 21393
+ itsplit 1
+ acceleration/energy drift too large 6.07351645904218
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+ itsplit 1
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+ 10.6825786784393 split increased to 2 itime 21423
+ itsplit 1
+ acceleration/energy drift too large 4.10704647685684
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+ itsplit 1
+ acceleration/energy drift too large 3.99579399156701
+ 13.4744154916207 split increased to 2 itime 22202
+ itsplit 1
+ acceleration/energy drift too large 12.2018241629659
+ 52.0508806774504 split increased to 2 itime 22214
+ itsplit 1
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+ 10.0027259381287 split increased to 2 itime 22414
+ itsplit 1
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+ 11.2572613287763 split increased to 2 itime 22475
+ itsplit 1
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+ 10.7942818805215 split increased to 2 itime 22869
+ itsplit 1
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+ itsplit 1
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+ 10.4074097730621 split increased to 2 itime 22915
+ itsplit 1
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+ 10.7675018311908 split increased to 2 itime 23800
+ itsplit 1
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+ 30.5164175881713 split increased to 2 itime 23876
+ itsplit 1
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+ itsplit 1
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+ 49.9730810239140 split increased to 2 itime 23998
+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ 41.7870307466331 split increased to 2 itime 28724
+ itsplit 1
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+ itsplit 1
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+ 20.4897619768836 split increased to 2 itime 28998
+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ 45.1246334125417 split increased to 2 itime 29520
+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ 23.0197157537257 split increased to 2 itime 32896
+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ 10.5320810193193 split increased to 2 itime 34137
+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ acceleration/energy drift too large 4.85105881750206
+ 11.2324114901099 split increased to 2 itime 991070
+ itsplit 1
+ acceleration/energy drift too large 4.16578074996824
+ 10.0739188227877 split increased to 2 itime 991077
+ itsplit 1
+ acceleration/energy drift too large 4.81713883246598
+ 15.9692305561881 split increased to 2 itime 991134
+ itsplit 1
+ acceleration/energy drift too large 4.25885087899889
+ 20.5418200664395 split increased to 2 itime 991948
+ itsplit 1
+ acceleration/energy drift too large 4.48600391312312
+ 14.9188028707810 split increased to 2 itime 991970
+ itsplit 1
+ acceleration/energy drift too large 8.03319242506169
+ 24.0881046011112 split increased to 2 itime 992285
+ itsplit 1
+ acceleration/energy drift too large 3.08290677558195
+ 12.7949864775884 split increased to 2 itime 992783
+ itsplit 1
+ acceleration/energy drift too large 9.25275884100284
+ 21.4817645503669 split increased to 2 itime 992806
+ itsplit 1
+ acceleration/energy drift too large 4.36990330320023
+ 11.7312878441455 split increased to 2 itime 992881
+ itsplit 1
+ acceleration/energy drift too large 3.81921461464124
+ 21.3118181001291 split increased to 2 itime 993329
+ itsplit 1
+ acceleration/energy drift too large 5.94652973885705
+ 22.5382076652320 split increased to 2 itime 993464
+ itsplit 1
+ acceleration/energy drift too large 12.3855869730416
+ 68.0194215730173 split increased to 2 itime 994068
+ itsplit 1
+ acceleration/energy drift too large 5.41261602328006
+ 10.1206655704759 split increased to 2 itime 994102
+ itsplit 1
+ acceleration/energy drift too large 10.1127595312257
+ 64.2626533892509 split increased to 2 itime 994197
+ itsplit 1
+ acceleration/energy drift too large 5.80171427370408
+ 13.6454412634390 split increased to 2 itime 994988
+ itsplit 1
+ acceleration/energy drift too large 5.58852065303078
+ 11.3737264657111 split increased to 2 itime 996259
+ itsplit 1
+ acceleration/energy drift too large 6.59698027023623
+ 34.9949616879112 split increased to 2 itime 997263
+ itsplit 1
+ acceleration/energy drift too large 3.99317829574637
+ 14.7016787137828 split increased to 2 itime 997322
+ itsplit 1
+ acceleration/energy drift too large 4.50688928011690
+ 23.0093476234979 split increased to 2 itime 997471
+ itsplit 1
+ acceleration/energy drift too large 5.58167724847710
+ 27.5281523990072 split increased to 2 itime 997485
+ itsplit 1
+ acceleration/energy drift too large 3.74404136525639
+ 26.8334233818698 split increased to 2 itime 997486
+ itsplit 1
+ acceleration/energy drift too large 4.10132398619029
+ 12.3892089516366 split increased to 2 itime 997869
+ itsplit 1
+ acceleration/energy drift too large 1.73705221697775
+ 10.0520615236982 split increased to 2 itime 997903
+ itsplit 1
+ acceleration/energy drift too large 8.30260722386201
+ 18.6265718678973 split increased to 2 itime 998228
+ itsplit 1
=================================== Timing ===================================
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.11953E+02
- Stochastic MD setup: 0.00000E+00
+ MD calculations setup: 5.46875E-02
+ Energy & gradient evaluation: 3.80621E+02
+ Stochastic MD setup: 3.90625E-03
Stochastic MD step setup: 0.00000E+00
- MD steps: 3.65984E+02
+ MD steps: 4.60289E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 373.972656250000 sec
+ Total wall clock time 461.593750000000 sec