Output file : 1L2Y_REMD.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
Calling chainbuild
Calling REMD
- MREMD 16 time before 1.562500000000000E-002
+ MREMD 16 time before 2.343750000000000E-002
NREP= 16
i2rep 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16
====================MD calculation start====================
Initial velocities randomly generated
Initial velocities
- 0 0.12886 0.05495 0.00594 0.00000 0.00000 0.00000
+ 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 -0.15678 -0.01140 -0.13996 -0.01907 -0.05287 -0.09020
- 3 0.13945 0.00982 0.14258 -0.00794 -0.01506 0.13649
- 4 0.08867 0.20048 -0.00070 -0.12014 0.00095 -0.12042
- 5 -0.26468 -0.26163 -0.04016 -0.18982 -0.08866 0.05577
- 6 0.02379 -0.08578 0.00111 0.01956 0.02164 0.06186
- 7 0.12819 0.09785 0.10098 0.02754 0.11147 0.13591
- 8 -0.14509 0.04829 -0.04514 -0.08097 -0.05546 0.05046
- 9 0.00076 -0.06136 -0.11724 0.10533 -0.04728 -0.13041
- 10 0.26677 -0.07152 0.11926 0.06679 0.00076 0.10353
- 11 -0.37573 0.13788 -0.01625 0.00000 0.00000 0.00000
- 12 0.25693 -0.01210 0.07525 0.00000 0.00000 0.00000
- 13 -0.30693 0.08532 -0.09866 -0.02731 0.02783 -0.12092
- 14 0.37412 0.00837 -0.02785 0.22008 -0.17506 -0.02567
- 15 -0.12997 -0.03897 0.10342 -0.05840 -0.13283 -0.09576
- 16 -0.10187 -0.01487 0.01414 0.00000 0.00000 0.00000
- 17 0.07953 -0.04324 0.04216 0.02274 -0.12698 -0.03734
- 18 -0.15697 -0.13183 -0.12179 0.12163 -0.01552 -0.05818
- 19 0.12232 0.08896 -0.00534 0.01069 0.09294 -0.02183
- 20 -0.07573 -0.15222 0.15039 0.06752 -0.08884 -0.20281
- 21 0.00000 0.00000 0.00000 0.05227 0.09999 -0.05798
+ 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
+ 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
+ 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
+ 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
+ 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
+ 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
+ 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
+ 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
+ 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
+ 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
+ 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
+ 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
+ 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
+ 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
+ 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
+ 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
+ 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
+ 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
+ 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
+ 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Calling the zero-angular momentum subroutine
vcm right after adjustment:
- -1.398625787343875E-017 -2.031580523222126E-017 -5.717010517610002E-018
+ 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-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= 8.010569D-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= 2.223965D+00 (torsional)
ETORSD= -2.547586E+00 WEIGHT= 1.930120D+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= 5.672548D-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= 2.138049E+01 (total)
+ETOT= 2.499553E+01 (total)
Initial:
- Kinetic energy 2.17187E+01
- potential energy 2.13805E+01
- total energy 4.30992E+01
+ Kinetic energy 2.63515E+01
+ potential energy 2.49955E+01
+ total energy 5.13470E+01
- maximum acceleration 9.38160E-01
+ maximum acceleration 7.10627E-01
- Setup time 2.343750000000000E-002
+ Setup time 2.734375000000000E-002
+ acceleration/energy drift too large 8.26334384637421
+ 26.7750041557367 split increased to 2 itime 719
+ itsplit 1
+ acceleration/energy drift too large 4.61869349236768
+ 11.5940884147131 split increased to 2 itime 724
+ itsplit 1
+ acceleration/energy drift too large 2.88576319612688
+ 10.0025926580557 split increased to 2 itime 792
+ itsplit 1
+ acceleration/energy drift too large 5.10759683559973
+ 25.3079609183639 split increased to 2 itime 3382
+ itsplit 1
+ acceleration/energy drift too large 2.90692413684614
+ 21.9440903067037 split increased to 2 itime 3974
+ itsplit 1
+ acceleration/energy drift too large 8.14549314472849
+ 30.3388519180544 split increased to 2 itime 4484
+ itsplit 1
+ acceleration/energy drift too large 5.07631645279015
+ 30.2063670557820 split increased to 2 itime 4604
+ itsplit 1
+ acceleration/energy drift too large 11.5987028347798
+ 48.6460600947056 split increased to 2 itime 4697
+ itsplit 1
+ acceleration/energy drift too large 2.65685222113156
+ 10.2983630336477 split increased to 4 itime 4697
+ itsplit 2
+ acceleration/energy drift too large 10.7029694651655
+ 44.5942350915888 split increased to 2 itime 5106
+ itsplit 1
+ acceleration/energy drift too large 6.38932592483277
+ 22.0569805922871 split increased to 2 itime 5128
+ itsplit 1
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+ 16.0033535111208 split increased to 2 itime 5410
+ itsplit 1
+ acceleration/energy drift too large 6.61753175822789
+ 13.7712700686941 split increased to 2 itime 6768
+ itsplit 1
+ acceleration/energy drift too large 3.37029049581790
+ 12.4641624365663 split increased to 2 itime 6965
+ itsplit 1
+ acceleration/energy drift too large 7.04725995500587
+ 23.6005304144775 split increased to 2 itime 7115
+ itsplit 1
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+ 10.0124025188188 split increased to 2 itime 7208
+ itsplit 1
+ acceleration/energy drift too large 5.48971569151628
+ 37.5818416518357 split increased to 2 itime 8589
+ itsplit 1
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+ 14.0475755909893 split increased to 2 itime 8811
+ itsplit 1
+ acceleration/energy drift too large 4.84526479075250
+ 32.3550694177225 split increased to 2 itime 8869
+ itsplit 1
+ acceleration/energy drift too large 7.20091197705991
+ 18.7496668928797 split increased to 2 itime 9735
+ itsplit 1
+ acceleration/energy drift too large 2.19319531147200
+ 16.1563778365408 split increased to 2 itime 10635
+ itsplit 1
+ acceleration/energy drift too large 3.19824717418546
+ 10.0028967513894 split increased to 2 itime 10998
+ itsplit 1
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+ 11.1594771354202 split increased to 2 itime 11002
+ itsplit 1
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+ 10.1591751402532 split increased to 2 itime 11014
+ itsplit 1
+ acceleration/energy drift too large 7.27893808484307
+ 19.3206237242882 split increased to 2 itime 11221
+ itsplit 1
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+ 13.2448377005877 split increased to 2 itime 11372
+ itsplit 1
+ acceleration/energy drift too large 7.87266245617727
+ 15.8254254651018 split increased to 2 itime 11779
+ itsplit 1
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+ 16.5692649375406 split increased to 2 itime 12430
+ itsplit 1
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+ 19.3047104938715 split increased to 2 itime 12757
+ itsplit 1
+ acceleration/energy drift too large 5.60381185909200
+ 18.6477351478962 split increased to 2 itime 12946
+ itsplit 1
+ acceleration/energy drift too large 1.54984928195195
+ 10.2125344770836 split increased to 2 itime 13078
+ itsplit 1
+ acceleration/energy drift too large 2.29472482371803
+ 11.7631152409337 split increased to 2 itime 14399
+ itsplit 1
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+ 26.0288302088623 split increased to 2 itime 16030
+ itsplit 1
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+ 10.0249595392576 split increased to 2 itime 16741
+ itsplit 1
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+ 20.9304044141132 split increased to 2 itime 16779
+ itsplit 1
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+ 33.4643407870369 split increased to 2 itime 16945
+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
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+ 10.2871167284916 split increased to 2 itime 19870
+ itsplit 1
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+ 11.5063938877650 split increased to 2 itime 19942
+ itsplit 1
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+ 17.1695181357142 split increased to 2 itime 20270
+ itsplit 1
+ acceleration/energy drift too large 15.2873752399313
+ 84.5846816992344 split increased to 2 itime 20276
+ itsplit 1
+ acceleration/energy drift too large 7.16001686299731
+ 22.3955892836373 split increased to 2 itime 20336
+ itsplit 1
+ acceleration/energy drift too large 5.86989661254096
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+ itsplit 1
+ acceleration/energy drift too large 4.34435398222800
+ 16.3468269714644 split increased to 2 itime 20764
+ itsplit 1
+ acceleration/energy drift too large 4.96825645964055
+ 14.9694726571255 split increased to 2 itime 21808
+ itsplit 1
+ acceleration/energy drift too large 7.77975700537938
+ 33.9618870135372 split increased to 2 itime 23360
+ itsplit 1
+ acceleration/energy drift too large 3.74670074824093
+ 10.0537930648378 split increased to 2 itime 23979
+ itsplit 1
+ acceleration/energy drift too large 3.01681624062663
+ 10.6180469919115 split increased to 2 itime 24290
+ itsplit 1
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+ itsplit 1
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+ 10.0363276570512 split increased to 2 itime 25251
+ itsplit 1
+ acceleration/energy drift too large 3.07096828675019
+ 10.2044751439592 split increased to 2 itime 25434
+ itsplit 1
+ acceleration/energy drift too large 21.9910863425765
+ 153.524454726087 split increased to 2 itime 25810
+ itsplit 1
+ acceleration/energy drift too large 3.48219338729091
+ 12.6544384392749 split increased to 2 itime 26722
+ itsplit 1
+ acceleration/energy drift too large 2.91437522960170
+ 11.6071049142778 split increased to 2 itime 26756
+ itsplit 1
+ acceleration/energy drift too large 5.25853260740836
+ 12.3572773566583 split increased to 2 itime 27842
+ itsplit 1
+ acceleration/energy drift too large 5.60991619895774
+ 12.5738626275850 split increased to 2 itime 27847
+ itsplit 1
+ acceleration/energy drift too large 3.86997890833284
+ 11.8757564018147 split increased to 2 itime 29211
+ itsplit 1
+ acceleration/energy drift too large 3.97115744865603
+ 11.3453629412571 split increased to 2 itime 30021
+ itsplit 1
+ acceleration/energy drift too large 5.36692949498821
+ 13.3046224291952 split increased to 2 itime 30032
+ itsplit 1
+ acceleration/energy drift too large 3.38812310875308
+ 11.9502290673888 split increased to 2 itime 30110
+ itsplit 1
+ acceleration/energy drift too large 6.24236999428264
+ 12.5572165235265 split increased to 2 itime 30738
+ itsplit 1
+ acceleration/energy drift too large 4.57919270241505
+ 26.0086243068041 split increased to 2 itime 31165
+ itsplit 1
+ acceleration/energy drift too large 4.81066264104271
+ 22.5142770441446 split increased to 2 itime 32662
+ itsplit 1
+ acceleration/energy drift too large 2.88193637074247
+ 10.6033805573380 split increased to 2 itime 32675
+ itsplit 1
+ acceleration/energy drift too large 5.33208938530336
+ 10.3235535987134 split increased to 2 itime 32745
+ itsplit 1
+ acceleration/energy drift too large 6.96691037205768
+ 17.6294318750729 split increased to 2 itime 32938
+ itsplit 1
+ acceleration/energy drift too large 4.99228862615127
+ 26.5198613525872 split increased to 2 itime 32978
+ itsplit 1
+ acceleration/energy drift too large 5.35080896964098
+ 16.3519564462600 split increased to 2 itime 33077
+ itsplit 1
+ acceleration/energy drift too large 2.59964162501218
+ 10.6111567483417 split increased to 2 itime 33155
+ itsplit 1
+ acceleration/energy drift too large 2.46891631802749
+ 11.4929951312212 split increased to 2 itime 35973
+ itsplit 1
+ acceleration/energy drift too large 5.62893266528692
+ 20.0750661230255 split increased to 2 itime 37012
+ itsplit 1
+ acceleration/energy drift too large 3.00970907097162
+ 10.4160856752064 split increased to 2 itime 37811
+ itsplit 1
+ acceleration/energy drift too large 5.96013816785022
+ 31.3499257999342 split increased to 2 itime 38244
+ itsplit 1
+ acceleration/energy drift too large 17.0266582803678
+ 101.545962094238 split increased to 2 itime 38252
+ itsplit 1
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+ 15.3654846348293 split increased to 2 itime 38253
+ itsplit 1
+ acceleration/energy drift too large 4.96708828965584
+ 11.4230586432237 split increased to 2 itime 38667
+ itsplit 1
+ acceleration/energy drift too large 6.46887182036707
+ 33.7652642425329 split increased to 2 itime 39967
+ itsplit 1
+ acceleration/energy drift too large 4.22646390186154
+ 12.1679566048607 split increased to 2 itime 40366
+ itsplit 1
+ acceleration/energy drift too large 2.80326700677473
+ 13.4270647185819 split increased to 2 itime 40660
+ itsplit 1
+ acceleration/energy drift too large 4.89400137251626
+ 29.3575529980383 split increased to 2 itime 40882
+ itsplit 1
+ acceleration/energy drift too large 2.93851292201581
+ 10.0937796199883 split increased to 2 itime 40926
+ itsplit 1
+ acceleration/energy drift too large 7.45627456584421
+ 18.1339817054322 split increased to 2 itime 44347
+ itsplit 1
+ acceleration/energy drift too large 6.33910321811285
+ 23.6356049851875 split increased to 2 itime 47792
+ itsplit 1
+ acceleration/energy drift too large 10.2699380292030
+ 64.7419306596570 split increased to 2 itime 47912
+ itsplit 1
+ acceleration/energy drift too large 4.90847622509243
+ 19.2777904160953 split increased to 2 itime 49411
+ itsplit 1
+ acceleration/energy drift too large 4.67945629667793
+ 10.8751176344442 split increased to 2 itime 50301
+ itsplit 1
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+ 10.1359910658172 split increased to 2 itime 50306
+ itsplit 1
+ acceleration/energy drift too large 6.96094772655256
+ 35.3922676839770 split increased to 2 itime 50620
+ itsplit 1
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+ 20.8783966205385 split increased to 2 itime 50621
+ itsplit 1
+ acceleration/energy drift too large 2.98308446635235
+ 10.0246272771143 split increased to 2 itime 51678
+ itsplit 1
+ acceleration/energy drift too large 2.73752309018835
+ 10.2177838973972 split increased to 2 itime 52044
+ itsplit 1
+ acceleration/energy drift too large 2.16135244343742
+ 11.9394205886957 split increased to 2 itime 52049
+ itsplit 1
+ acceleration/energy drift too large 5.55939174065976
+ 42.7504962536516 split increased to 2 itime 53275
+ itsplit 1
+ acceleration/energy drift too large 8.31602257994133
+ 27.0204632403143 split increased to 2 itime 53279
+ itsplit 1
+ acceleration/energy drift too large 5.12993728456870
+ 29.7101491669279 split increased to 2 itime 54377
+ itsplit 1
+ acceleration/energy drift too large 8.04268163105500
+ 30.4173084908962 split increased to 2 itime 54529
+ itsplit 1
+ acceleration/energy drift too large 2.44655139350099
+ 15.9372039127301 split increased to 2 itime 54992
+ itsplit 1
+ acceleration/energy drift too large 21.1616773235411
+ 143.869680430404 split increased to 2 itime 55870
+ itsplit 1
+ acceleration/energy drift too large 5.14389275171951
+ 31.8773135122805 split increased to 4 itime 55870
+ itsplit 1
+ acceleration/energy drift too large 2.35029000902736
+ 10.9620626598902 split increased to 2 itime 58269
+ itsplit 1
+ acceleration/energy drift too large 3.20228378844777
+ 10.3468642764988 split increased to 2 itime 58500
+ itsplit 1
+ acceleration/energy drift too large 4.65765807655101
+ 14.8892026530080 split increased to 2 itime 59830
+ itsplit 1
+ acceleration/energy drift too large 3.59974977281701
+ 13.1533925270847 split increased to 2 itime 60665
+ itsplit 1
+ acceleration/energy drift too large 2.78761896976678
+ 10.0727991553736 split increased to 2 itime 60670
+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 2.96501917308459
+ 11.7839219613644 split increased to 2 itime 61001
+ itsplit 1
+ acceleration/energy drift too large 2.60236041213474
+ 11.0617063835897 split increased to 2 itime 61010
+ itsplit 1
+ acceleration/energy drift too large 1.95912690953350
+ 10.8382893481673 split increased to 2 itime 61024
+ itsplit 1
+ acceleration/energy drift too large 5.06000461956855
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+ acceleration/energy drift too large 4.67426255200319
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+ itsplit 1
+ acceleration/energy drift too large 3.95587620814648
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+ itsplit 1
+ acceleration/energy drift too large 3.22582181253650
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+ acceleration/energy drift too large 3.22639837481331
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+ itsplit 1
+ acceleration/energy drift too large 4.37147441067814
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+ acceleration/energy drift too large 3.99945626625168
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+ acceleration/energy drift too large 4.80196437481776
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+ acceleration/energy drift too large 3.56302927492159
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+ acceleration/energy drift too large 9.54217090400911
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+ acceleration/energy drift too large 6.99846898104689
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+ acceleration/energy drift too large 5.29450424890453
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+ acceleration/energy drift too large 3.86121343675949
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+ acceleration/energy drift too large 7.51695364015000
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+ acceleration/energy drift too large 3.07731634238367
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+ acceleration/energy drift too large 5.24878375244555
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+ itsplit 1
+ acceleration/energy drift too large 4.08543964580600
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+ acceleration/energy drift too large 3.17082298896354
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+ itsplit 1
+ acceleration/energy drift too large 10.4807209447992
+ 50.9660168503026 split increased to 2 itime 83872
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+ acceleration/energy drift too large 5.33018291097125
+ 14.7853823867531 split increased to 2 itime 87707
+ itsplit 1
+ acceleration/energy drift too large 8.97520495234830
+ 41.2787549095013 split increased to 2 itime 87879
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+ acceleration/energy drift too large 3.96360028684416
+ 11.8907168585575 split increased to 2 itime 88502
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+ acceleration/energy drift too large 7.15182857307978
+ 17.7561155792951 split increased to 2 itime 89096
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+ acceleration/energy drift too large 2.57703828135233
+ 13.1631879151119 split increased to 2 itime 91610
+ itsplit 1
+ acceleration/energy drift too large 6.54430620390576
+ 11.9383358087576 split increased to 2 itime 95220
+ itsplit 1
+ acceleration/energy drift too large 6.43656604245968
+ 30.3767233047073 split increased to 2 itime 95824
+ itsplit 1
+ acceleration/energy drift too large 7.25699322003709
+ 22.6043704856316 split increased to 2 itime 96834
+ itsplit 1
+ acceleration/energy drift too large 5.42022519259350
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+ itsplit 1
+ acceleration/energy drift too large 5.05699437364065
+ 15.1068555447324 split increased to 2 itime 98562
+ itsplit 1
+ acceleration/energy drift too large 4.25265552366323
+ 22.2342699461477 split increased to 2 itime 99132
+ itsplit 1
REMD synchro at 100000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 35.6445312500000 0.000000000000000E+000
+ REMD gather times= 45.9921875000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- REMD exchange temp,ene
- 1 250.00000 -47.72112
- -45.28467 36.49890 -55.69137 -38.10953 0.00000 0.00000
- -0.39474 11.47348 -4.11253 0.00000 -27.63380 66.59361
- 6.20586 -0.96646 0.00000 -34.34480 14.12708 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 260.00000 -51.21402
- -41.92903 43.27258 -75.17740 -53.97091 0.00000 0.00000
- -4.96593 13.30304 -2.14006 0.00000 -35.61128 75.49043
- 8.00258 0.52171 0.00000 -29.73406 14.16146 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 270.00000 -39.06015
- -44.03371 39.50961 -73.72884 -51.25994 0.00000 0.00000
- 5.17982 14.13072 -3.95916 0.00000 -30.47553 65.22951
- 8.19769 0.01388 0.00000 -16.99110 24.08166 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 280.00000 -47.29872
- -44.18968 39.02600 -67.82983 -49.98829 0.00000 0.00000
- 0.66424 14.30977 -5.01908 0.00000 -28.93974 68.82341
- 7.74557 -0.80729 0.00000 -30.21227 13.21175 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 290.00000 -46.58529
- -43.03197 39.90474 -73.86583 -52.46260 0.00000 0.00000
- -3.15353 15.21754 -7.59320 0.00000 -31.52301 64.07322
- 5.10205 1.45082 0.00000 -23.90761 20.63711 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 300.00000 -44.28424
- -42.66558 42.55606 -80.29526 -58.94761 0.00000 0.00000
- -3.54503 17.31949 -2.25355 0.00000 -33.34445 82.34579
- 7.66096 -0.84157 0.00000 -30.24980 15.32784 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 310.00000 -47.79395
- -43.26278 40.02820 -73.79692 -52.60533 0.00000 0.00000
- -4.05692 14.97057 -1.36656 0.00000 -34.25422 77.30936
- 7.79054 1.79154 0.00000 -30.08318 9.00636 0.00000
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- 8 320.00000 -31.29257
- -35.77407 33.79856 -57.21373 -39.04777 0.00000 0.00000
- -0.53189 10.28261 -3.87058 0.00000 -34.29071 81.06284
- 6.39669 2.44805 0.00000 -34.35783 17.53061 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 330.00000 -31.56096
- -42.67189 27.04914 -38.27185 -23.94040 0.00000 0.00000
- 6.55607 7.53480 1.82857 0.00000 -27.86359 102.37634
- 3.38610 -1.35624 0.00000 -28.40438 17.87778 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 340.00000 -16.44986
- -39.00627 27.30433 -43.39420 -29.53701 0.00000 0.00000
- 0.09902 11.02282 -3.15416 0.00000 -31.16194 71.13221
- 4.29584 0.53845 0.00000 -32.08956 35.85824 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 11 350.00000 -21.49026
- -36.25163 23.06622 -37.42469 -25.75027 0.00000 0.00000
- -1.18142 9.83188 -0.15634 0.00000 -26.45039 72.25645
- 5.05833 0.99601 0.00000 -29.26346 20.97726 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 360.00000 -23.59922
- -31.49580 24.08799 -35.88102 -22.69463 0.00000 0.00000
- 6.06181 8.92983 2.53620 0.00000 -28.20599 78.59084
- 3.69922 -0.06874 0.00000 -21.74070 11.64028 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 370.00000 -19.95582
- -31.20616 18.81099 -23.11645 -15.47964 0.00000 0.00000
- -0.41301 5.06699 -2.16739 0.00000 -31.63237 69.02417
- 8.56737 0.22580 0.00000 -26.01202 18.07756 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 380.00000 -5.02147
- -27.23107 16.96553 -18.39200 -9.65125 0.00000 0.00000
- 3.42972 5.78812 3.06388 0.00000 -21.15766 84.65644
- 4.45262 -2.75294 0.00000 -23.90508 18.50996 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 390.00000 -13.32334
- -28.91120 13.54622 -9.60239 -6.50429 0.00000 0.00000
- 8.60496 4.10844 5.01705 0.00000 -20.72392 106.28163
- 1.41880 -1.67317 0.00000 -18.89898 12.01652 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 400.00000 -22.57457
- -32.22012 19.11866 -19.61685 -14.33612 0.00000 0.00000
- 13.63742 5.34706 4.84508 0.00000 -21.58873 64.48186
- 1.77180 -1.12441 0.00000 -27.24399 11.71417 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 14 nupa(0,i) 1
- i 14 nupa(0,i) 1
+ REMD writing traj time= 3.906250000000000E-003
NREP 16
ACC 1 250.00000 1.00000 1
ACC 2 260.00000 1.00000 1
ACC 3 270.00000 1.00000 1
ACC 4 280.00000 1.00000 1
-ACC 5 290.00000 1.00000 1
-ACC 6 300.00000 1.00000 1
-ACC 7 310.00000 1.00000 1
-ACC 8 320.00000 0.00000 1
-ACC 9 330.00000 0.00000 1
+ACC 5 290.00000 0.00000 1
+ACC 6 300.00000 0.00000 1
+ACC 7 310.00000 0.00000 1
+ACC 8 320.00000 1.00000 1
+ACC 9 330.00000 1.00000 1
ACC 10 340.00000 1.00000 1
ACC 11 350.00000 1.00000 1
ACC 12 360.00000 1.00000 1
-ACC 13 370.00000 0.00000 1
+ACC 13 370.00000 1.00000 1
ACC 14 380.00000 1.00000 1
ACC 15 390.00000 1.00000 1
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 8.17571755806531
+ 15.2011673842156 split increased to 2 itime 100083
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REMD synchro at 200000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 72.9882812500000 0.000000000000000E+000
+ REMD gather times= 92.0312500000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
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- 4.87744 5.94721 2.89178 0.00000 -22.15588 86.98359
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- 15 380.00000 4.51641
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- 4.94083 4.41851 4.32079 0.00000 -25.04874 94.96405
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- 16 390.00000 -13.74244
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- 2.84606 5.83074 3.66552 0.00000 -20.84524 86.92463
- 2.46470 2.18616 0.00000 -33.63010 22.39828 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 2
- i 2 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 15 nupa(0,i) 1
- i 15 nupa(0,i) 1
NREP 16
-ACC 1 250.00000 0.50000 2
-ACC 2 260.00000 1.00000 2
+ACC 1 250.00000 1.00000 2
+ACC 2 260.00000 0.50000 2
ACC 3 270.00000 1.00000 2
-ACC 4 280.00000 0.50000 2
-ACC 5 290.00000 1.00000 2
-ACC 6 300.00000 1.00000 2
-ACC 7 310.00000 1.00000 2
-ACC 8 320.00000 0.00000 2
-ACC 9 330.00000 0.50000 2
+ACC 4 280.00000 1.00000 2
+ACC 5 290.00000 0.50000 2
+ACC 6 300.00000 0.00000 2
+ACC 7 310.00000 0.50000 2
+ACC 8 320.00000 1.00000 2
+ACC 9 330.00000 1.00000 2
ACC 10 340.00000 0.50000 2
ACC 11 350.00000 1.00000 2
ACC 12 360.00000 1.00000 2
-ACC 13 370.00000 0.00000 2
+ACC 13 370.00000 1.00000 2
ACC 14 380.00000 1.00000 2
ACC 15 390.00000 1.00000 2
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 5.89140773579453
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REMD synchro at 300000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 111.316406250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
+ REMD gather times= 139.070312500000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- 15 400.00000 -13.49620
- -27.64723 10.88102 -7.84761 -4.48975 0.00000 0.00000
- 7.37756 3.07752 4.02718 0.00000 -22.00708 83.67112
- 2.44194 -1.01385 0.00000 -16.00688 17.12660 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 380.00000 3.64522
- -28.16321 17.88617 -18.90892 -10.91707 0.00000 0.00000
- -0.40039 5.75101 2.91668 0.00000 -25.98969 85.83876
- 4.30650 0.94845 0.00000 -26.23261 29.93059 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 2
- i 2 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
NREP 16
ACC 1 250.00000 0.66667 3
-ACC 2 260.00000 0.66667 3
+ACC 2 260.00000 0.33333 3
ACC 3 270.00000 1.00000 3
-ACC 4 280.00000 0.66667 3
-ACC 5 290.00000 1.00000 3
-ACC 6 300.00000 0.66667 3
-ACC 7 310.00000 1.00000 3
-ACC 8 320.00000 0.00000 3
-ACC 9 330.00000 0.66667 3
-ACC 10 340.00000 0.66667 3
+ACC 4 280.00000 1.00000 3
+ACC 5 290.00000 0.33333 3
+ACC 6 300.00000 0.33333 3
+ACC 7 310.00000 0.66667 3
+ACC 8 320.00000 0.66667 3
+ACC 9 330.00000 1.00000 3
+ACC 10 340.00000 0.33333 3
ACC 11 350.00000 1.00000 3
ACC 12 360.00000 1.00000 3
-ACC 13 370.00000 0.00000 3
+ACC 13 370.00000 0.66667 3
ACC 14 380.00000 1.00000 3
ACC 15 390.00000 1.00000 3
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 3.21515642220488
+ 14.0061610816825 split increased to 2 itime 301588
+ itsplit 1
+ acceleration/energy drift too large 6.19518846532381
+ 19.4521813355463 split increased to 2 itime 302479
+ itsplit 1
+ acceleration/energy drift too large 6.73177720813106
+ 19.3497080005014 split increased to 2 itime 302876
+ itsplit 1
+ acceleration/energy drift too large 5.24358200070803
+ 11.6108096099685 split increased to 2 itime 305807
+ itsplit 1
+ acceleration/energy drift too large 2.12523375666162
+ 10.0008213853066 split increased to 2 itime 305972
+ itsplit 1
+ acceleration/energy drift too large 9.17310070909078
+ 44.1653463534844 split increased to 2 itime 306062
+ itsplit 1
+ acceleration/energy drift too large 4.90142271341008
+ 14.9592239738763 split increased to 2 itime 307305
+ itsplit 1
+ acceleration/energy drift too large 3.94683976083943
+ 11.3269842138774 split increased to 2 itime 310076
+ itsplit 1
+ acceleration/energy drift too large 6.84921798725369
+ 31.7232662426812 split increased to 2 itime 310449
+ itsplit 1
+ acceleration/energy drift too large 7.35818048038916
+ 12.2988871902855 split increased to 2 itime 311713
+ itsplit 1
+ acceleration/energy drift too large 2.39708353443099
+ 15.6602843656643 split increased to 2 itime 315150
+ itsplit 1
+ acceleration/energy drift too large 3.14171760766290
+ 25.1260543037525 split increased to 2 itime 315151
+ itsplit 1
+ acceleration/energy drift too large 4.37497773845037
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+ itsplit 1
+ acceleration/energy drift too large 6.03864702561651
+ 27.2480406339519 split increased to 2 itime 316505
+ itsplit 1
+ acceleration/energy drift too large 2.89734350744965
+ 12.6388544744710 split increased to 2 itime 319736
+ itsplit 1
+ acceleration/energy drift too large 3.03664091876781
+ 14.3760854364302 split increased to 2 itime 319752
+ itsplit 1
+ acceleration/energy drift too large 5.17187667339472
+ 10.3231788496721 split increased to 2 itime 319754
+ itsplit 1
+ acceleration/energy drift too large 2.87878515918077
+ 23.4499104524497 split increased to 2 itime 319755
+ itsplit 1
+ acceleration/energy drift too large 3.97490106903046
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+ itsplit 1
+ acceleration/energy drift too large 4.94631520644623
+ 14.8217757591010 split increased to 2 itime 321012
+ itsplit 1
+ acceleration/energy drift too large 6.13012117981803
+ 28.3960006099146 split increased to 2 itime 321323
+ itsplit 1
+ acceleration/energy drift too large 2.83020047735798
+ 10.2555328618845 split increased to 2 itime 322483
+ itsplit 1
+ acceleration/energy drift too large 5.48090829811770
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+ itsplit 1
+ acceleration/energy drift too large 5.58365639697103
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+ itsplit 1
+ acceleration/energy drift too large 3.67003776225527
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+ itsplit 1
+ acceleration/energy drift too large 2.75328190949690
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+ itsplit 1
+ acceleration/energy drift too large 2.35112883529983
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+ itsplit 1
+ acceleration/energy drift too large 5.80809121571118
+ 16.3382816219338 split increased to 2 itime 330062
+ itsplit 1
+ acceleration/energy drift too large 5.01536206161786
+ 11.3188101485724 split increased to 2 itime 330950
+ itsplit 1
+ acceleration/energy drift too large 4.47633357145611
+ 14.7790796478056 split increased to 2 itime 334226
+ itsplit 1
+ acceleration/energy drift too large 2.82972603297758
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+ itsplit 1
+ acceleration/energy drift too large 4.32420038756034
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+ itsplit 1
+ acceleration/energy drift too large 4.83962322937514
+ 14.2315883009596 split increased to 2 itime 342197
+ itsplit 1
+ acceleration/energy drift too large 5.15696014276171
+ 12.1364900446786 split increased to 2 itime 346488
+ itsplit 1
+ acceleration/energy drift too large 2.87939585213392
+ 11.9777633367180 split increased to 2 itime 347046
+ itsplit 1
+ acceleration/energy drift too large 3.42264681284423
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+ itsplit 1
+ acceleration/energy drift too large 6.57253370806224
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+ itsplit 1
+ acceleration/energy drift too large 2.41456646066030
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+ itsplit 1
+ acceleration/energy drift too large 4.80970807440621
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+ itsplit 1
+ acceleration/energy drift too large 2.57759913654621
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+ acceleration/energy drift too large 6.03613192086544
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+ acceleration/energy drift too large 4.90737269119275
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+ acceleration/energy drift too large 4.48778991248124
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+ acceleration/energy drift too large 3.87046362045486
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+ acceleration/energy drift too large 10.6725457043836
+ 35.4720974625696 split increased to 2 itime 360160
+ itsplit 1
+ acceleration/energy drift too large 3.94201417312254
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+ itsplit 1
+ acceleration/energy drift too large 3.72648927048386
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+ acceleration/energy drift too large 2.38885628597045
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+ acceleration/energy drift too large 2.89956347876834
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+ acceleration/energy drift too large 2.86684482122523
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+ acceleration/energy drift too large 5.07210840207462
+ 13.0013674367039 split increased to 2 itime 364693
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+ acceleration/energy drift too large 5.93242141497752
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+ itsplit 1
+ acceleration/energy drift too large 5.32061170506246
+ 16.2561159096743 split increased to 2 itime 368104
+ itsplit 1
+ acceleration/energy drift too large 9.96410091291693
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+ acceleration/energy drift too large 3.45127606367486
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+ acceleration/energy drift too large 5.70434711074901
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+ itsplit 1
+ acceleration/energy drift too large 6.02957162300502
+ 18.0516642969636 split increased to 2 itime 371657
+ itsplit 1
+ acceleration/energy drift too large 4.66300525012313
+ 13.6320137929398 split increased to 2 itime 371942
+ itsplit 1
+ acceleration/energy drift too large 2.49238883186510
+ 10.5839903426323 split increased to 2 itime 373742
+ itsplit 1
+ acceleration/energy drift too large 6.61738836474461
+ 13.8006894344397 split increased to 2 itime 375981
+ itsplit 1
+ acceleration/energy drift too large 5.95763088013116
+ 11.3955163560056 split increased to 2 itime 376242
+ itsplit 1
+ acceleration/energy drift too large 1.96798709967086
+ 10.5703233303137 split increased to 2 itime 376421
+ itsplit 1
+ acceleration/energy drift too large 2.61657054059635
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+ acceleration/energy drift too large 2.10573255238195
+ 14.2506568260552 split increased to 2 itime 376866
+ itsplit 1
+ acceleration/energy drift too large 1.51689338462515
+ 13.2305687152525 split increased to 2 itime 377873
+ itsplit 1
+ acceleration/energy drift too large 6.69935441170210
+ 32.5139275856887 split increased to 2 itime 381126
+ itsplit 1
+ acceleration/energy drift too large 7.28101088752383
+ 36.8290188558607 split increased to 2 itime 381682
+ itsplit 1
+ acceleration/energy drift too large 1.47894968345552
+ 10.5435992307675 split increased to 2 itime 382663
+ itsplit 1
+ acceleration/energy drift too large 4.15417535087545
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+ acceleration/energy drift too large 2.32337245018191
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+ acceleration/energy drift too large 4.46969555318568
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+ acceleration/energy drift too large 4.07270284348795
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+ acceleration/energy drift too large 2.73244678765435
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+ acceleration/energy drift too large 2.62538955424017
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+ itsplit 1
+ acceleration/energy drift too large 2.20962522271701
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+ acceleration/energy drift too large 2.30752798243274
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+ acceleration/energy drift too large 3.04797370200512
+ 18.8034981261908 split increased to 2 itime 382684
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+ acceleration/energy drift too large 4.05799407063745
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+ acceleration/energy drift too large 2.45568736347852
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+ acceleration/energy drift too large 3.00502881564515
+ 11.1167642206121 split increased to 2 itime 382693
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+ acceleration/energy drift too large 4.45403046181535
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+ acceleration/energy drift too large 3.14731396235418
+ 13.8290431674902 split increased to 2 itime 382696
+ itsplit 1
+ acceleration/energy drift too large 3.98921617707315
+ 11.2147469522658 split increased to 2 itime 382699
+ itsplit 1
+ acceleration/energy drift too large 2.61896527575490
+ 13.8509504248820 split increased to 2 itime 382700
+ itsplit 1
+ acceleration/energy drift too large 1.80259983781124
+ 11.6235338424880 split increased to 2 itime 382703
+ itsplit 1
+ acceleration/energy drift too large 3.45240476623285
+ 28.1173642487581 split increased to 2 itime 382704
+ itsplit 1
+ acceleration/energy drift too large 2.92499531337828
+ 15.6886297605196 split increased to 2 itime 382706
+ itsplit 1
+ acceleration/energy drift too large 3.14688636875288
+ 10.5810606950739 split increased to 2 itime 382743
+ itsplit 1
+ acceleration/energy drift too large 5.38187900487252
+ 15.6119570943446 split increased to 2 itime 383181
+ itsplit 1
+ acceleration/energy drift too large 3.40560218819624
+ 11.1989799015270 split increased to 2 itime 383205
+ itsplit 1
+ acceleration/energy drift too large 15.0300595531574
+ 72.6828183843637 split increased to 2 itime 383258
+ itsplit 1
+ acceleration/energy drift too large 3.50681192932536
+ 18.1719163013972 split increased to 4 itime 383258
+ itsplit 2
+ acceleration/energy drift too large 4.42597474910102
+ 10.3873239199870 split increased to 2 itime 383398
+ itsplit 1
+ acceleration/energy drift too large 2.82839492484402
+ 10.3041085482147 split increased to 2 itime 383399
+ itsplit 1
+ acceleration/energy drift too large 2.31065591028526
+ 14.0961243406389 split increased to 2 itime 384826
+ itsplit 1
+ acceleration/energy drift too large 4.32376079289063
+ 14.2760729455425 split increased to 2 itime 387578
+ itsplit 1
+ acceleration/energy drift too large 6.22224590320130
+ 23.2622033217460 split increased to 2 itime 389515
+ itsplit 1
+ acceleration/energy drift too large 4.11868393786114
+ 13.1989751234863 split increased to 2 itime 389536
+ itsplit 1
+ acceleration/energy drift too large 2.38609605549212
+ 13.4442311340799 split increased to 2 itime 391173
+ itsplit 1
+ acceleration/energy drift too large 4.87185971377541
+ 13.2555572989754 split increased to 2 itime 393717
+ itsplit 1
+ acceleration/energy drift too large 2.84827685267221
+ 11.7992910888368 split increased to 2 itime 395735
+ itsplit 1
+ acceleration/energy drift too large 3.06688128461116
+ 18.2177494315470 split increased to 2 itime 396129
+ itsplit 1
+ acceleration/energy drift too large 4.94959495163784
+ 21.9428922034808 split increased to 2 itime 396665
+ itsplit 1
+ acceleration/energy drift too large 6.00282177724514
+ 15.2674391807296 split increased to 2 itime 398049
+ itsplit 1
+ acceleration/energy drift too large 6.14389501012137
+ 25.8228966295308 split increased to 2 itime 398140
+ itsplit 1
+ acceleration/energy drift too large 3.87032505194854
+ 10.0387349716506 split increased to 2 itime 398418
+ itsplit 1
+ acceleration/energy drift too large 2.70013772758495
+ 12.5987823780450 split increased to 2 itime 399311
+ itsplit 1
REMD synchro at 400000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 148.046875000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- REMD exchange temp,ene
- 1 320.00000 -33.32207
- -43.78033 36.24307 -61.80857 -45.04384 0.00000 0.00000
- 1.29290 14.40348 -0.70201 0.00000 -26.58513 70.66385
- 6.24324 -0.53137 0.00000 -30.35816 16.40366 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 260.00000 -60.28110
- -48.81073 48.09340 -93.55294 -69.83329 0.00000 0.00000
- -0.93210 17.59150 -5.01886 0.00000 -30.22021 89.09698
- 8.75113 0.05498 0.00000 -14.40434 11.93969 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 270.00000 -53.12899
- -39.15087 49.10421 -105.82645 -77.04005 0.00000 0.00000
- 0.20078 19.61625 -3.59812 0.00000 -29.24808 46.52780
- 12.02585 -1.82099 0.00000 6.26081 10.20899 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 250.00000 -67.82835
- -41.78486 58.67123 -122.67452 -89.00559 0.00000 0.00000
- -5.37302 17.88663 -6.43421 0.00000 -28.86118 52.11190
- 9.34784 1.40227 0.00000 8.84744 13.49170 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 300.00000 -40.82416
- -44.32184 33.19045 -44.85445 -28.27598 0.00000 0.00000
- 4.69344 9.85075 -3.88664 0.00000 -27.50034 78.05985
- 4.42273 0.32579 0.00000 -32.33312 8.68015 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 310.00000 -37.22735
- -39.73529 27.91504 -41.05399 -26.90996 0.00000 0.00000
- -0.01510 8.39663 -2.33934 0.00000 -30.68314 93.37603
- 4.17346 0.20052 0.00000 -27.38247 13.91891 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 280.00000 -52.03459
- -41.97902 34.06070 -61.09087 -44.33822 0.00000 0.00000
- 2.32346 12.42302 -1.62584 0.00000 -29.43502 50.05359
- 6.72925 -1.32153 0.00000 -19.63644 11.63958 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 8 290.00000 -43.01978
- -41.93767 35.46829 -65.62386 -48.08425 0.00000 0.00000
- 1.44521 14.00541 -3.46566 0.00000 -27.89956 67.09850
- 7.48444 -0.19662 0.00000 -26.72069 13.76994 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 330.00000 -37.22007
- -46.92153 24.35775 -29.63468 -18.72919 0.00000 0.00000
- 1.92841 6.59071 2.88784 0.00000 -28.62588 64.58733
- 4.58777 -0.35093 0.00000 -30.04103 19.73482 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 350.00000 -17.21010
- -32.85186 17.25994 -20.35113 -12.41558 0.00000 0.00000
- 4.86122 6.44065 3.02021 0.00000 -28.66755 81.07511
- 2.36898 0.69600 0.00000 -25.41113 23.13030 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 11 370.00000 -16.29611
- -37.98408 24.92962 -37.10986 -22.12604 0.00000 0.00000
- 5.55178 9.39783 2.64289 0.00000 -26.02877 59.45596
- 6.49546 -0.59710 0.00000 -22.44724 22.82502 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 360.00000 -8.34890
- -28.24829 19.16684 -22.88570 -14.51931 0.00000 0.00000
- 6.45801 5.84816 2.23918 0.00000 -26.84159 112.21634
- 4.95674 0.29825 0.00000 -25.24437 14.70455 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 340.00000 -20.74267
- -36.02456 25.02826 -36.09360 -23.94926 0.00000 0.00000
- -0.67315 7.64965 -1.06001 0.00000 -33.40257 94.11565
- 7.75705 0.16025 0.00000 -29.38466 21.09135 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 380.00000 -13.35805
- -30.83822 25.40645 -37.60224 -24.23862 0.00000 0.00000
- 1.94550 9.30819 1.26901 0.00000 -21.98505 76.86640
- 4.64099 -1.77883 0.00000 -32.91453 15.19330 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 390.00000 -10.57066
- -30.78995 21.11210 -26.22946 -14.99758 0.00000 0.00000
- 3.54625 8.26257 3.60538 0.00000 -24.94586 104.10098
- 3.41418 0.34044 0.00000 -28.13352 14.20081 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 400.00000 4.67315
- -24.88181 13.51934 -9.02630 -4.36188 0.00000 0.00000
- 13.53701 4.50214 3.13020 0.00000 -19.96293 108.47750
- 2.51575 -1.08898 0.00000 -16.44025 19.81379 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
+ REMD gather times= 184.914062500000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
NREP 16
ACC 1 250.00000 0.50000 4
-ACC 2 260.00000 0.75000 4
-ACC 3 270.00000 0.75000 4
+ACC 2 260.00000 0.25000 4
+ACC 3 270.00000 1.00000 4
ACC 4 280.00000 0.75000 4
-ACC 5 290.00000 0.75000 4
-ACC 6 300.00000 0.75000 4
-ACC 7 310.00000 1.00000 4
-ACC 8 320.00000 0.00000 4
-ACC 9 330.00000 0.75000 4
-ACC 10 340.00000 0.50000 4
+ACC 5 290.00000 0.50000 4
+ACC 6 300.00000 0.50000 4
+ACC 7 310.00000 0.50000 4
+ACC 8 320.00000 0.50000 4
+ACC 9 330.00000 1.00000 4
+ACC 10 340.00000 0.25000 4
ACC 11 350.00000 1.00000 4
ACC 12 360.00000 1.00000 4
-ACC 13 370.00000 0.25000 4
+ACC 13 370.00000 0.75000 4
ACC 14 380.00000 1.00000 4
-ACC 15 390.00000 1.00000 4
+ACC 15 390.00000 0.75000 4
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 5.85520537392789
+ 11.1914277030609 split increased to 2 itime 401084
+ itsplit 1
+ acceleration/energy drift too large 5.47528736735100
+ 39.9006581618372 split increased to 2 itime 401233
+ itsplit 1
+ acceleration/energy drift too large 6.24649165066902
+ 26.3496783631124 split increased to 2 itime 401287
+ itsplit 1
+ acceleration/energy drift too large 5.03548107969719
+ 27.8360541468611 split increased to 2 itime 401288
+ itsplit 1
+ acceleration/energy drift too large 4.55219546603872
+ 18.7432090374252 split increased to 2 itime 401553
+ itsplit 1
+ acceleration/energy drift too large 3.79570344607287
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+ acceleration/energy drift too large 5.30188558781754
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+ acceleration/energy drift too large 4.55094542654810
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+ acceleration/energy drift too large 3.95819541109023
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+ acceleration/energy drift too large 3.80692589539098
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+ acceleration/energy drift too large 4.18003772677921
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+ acceleration/energy drift too large 6.53661152734394
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+ acceleration/energy drift too large 3.22997621892815
+ 13.6338618568845 split increased to 2 itime 499697
+ itsplit 1
REMD synchro at 500000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 184.902343750000 0.000000000000000E+000
+ REMD gather times= 230.730468750000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 310.00000 -22.95287
- -37.84036 31.11192 -56.04894 -40.93099 0.00000 0.00000
- 4.43499 14.22469 0.30094 0.00000 -32.32954 66.71617
- 9.42706 -1.77200 0.00000 -34.12508 24.66176 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 270.00000 -60.40464
- -40.45816 49.92260 -106.34886 -78.79906 0.00000 0.00000
- -7.29181 19.52764 -2.12792 0.00000 -33.85381 73.50910
- 9.34126 -0.05628 0.00000 2.52665 8.90691 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 260.00000 -49.59287
- -43.62665 53.78242 -111.96135 -83.56831 0.00000 0.00000
- -0.28055 20.63014 -3.95672 0.00000 -27.58141 60.46984
- 9.07713 -1.66288 0.00000 23.38277 21.17032 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 250.00000 -59.91067
- -43.59519 63.92255 -134.40879 -98.46938 0.00000 0.00000
- -7.29141 19.55003 -8.77481 0.00000 -19.52444 73.89718
- 8.36062 1.05986 0.00000 41.31443 14.23143 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 320.00000 -26.92779
- -34.99024 33.78621 -57.85594 -37.60531 0.00000 0.00000
- -5.09147 12.12786 -3.55265 0.00000 -30.24517 94.52995
- 5.44977 0.92001 0.00000 -25.25128 14.55689 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 300.00000 -40.46581
- -43.32357 42.74727 -80.55608 -60.72142 0.00000 0.00000
- 0.95775 17.17315 -2.01612 0.00000 -33.87851 85.10705
- 8.70482 0.07530 0.00000 -20.49048 15.58294 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 290.00000 -45.64814
- -42.93956 32.58962 -55.72545 -36.67552 0.00000 0.00000
- 4.02899 11.42389 -2.67572 0.00000 -33.76195 64.04015
- 6.12643 2.43149 0.00000 -27.47976 13.87960 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 8 280.00000 -48.94857
- -44.67611 47.97446 -91.67703 -66.74920 0.00000 0.00000
- -2.88460 18.71016 -4.41357 0.00000 -33.65829 93.46131
- 7.63654 -0.14951 0.00000 -8.17336 13.99605 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 340.00000 -24.20072
- -42.34942 27.61121 -41.44962 -29.73056 0.00000 0.00000
- 2.43399 9.90477 1.73588 0.00000 -29.15541 90.04918
- 6.54119 -0.34608 0.00000 -30.25547 21.27056 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 400.00000 -5.00110
- -21.46598 11.26011 -5.49735 -2.73819 0.00000 0.00000
- 10.20192 2.50576 5.74364 0.00000 -21.25952 97.99785
- -0.18277 -1.57884 0.00000 -15.08576 16.19095 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 11 360.00000 -19.76051
- -30.74974 17.25420 -19.51401 -12.35869 0.00000 0.00000
- 1.15473 4.60011 3.63612 0.00000 -24.74180 86.07590
- 5.13682 -1.12147 0.00000 -26.33678 12.00541 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 350.00000 -23.53171
- -36.84224 25.97535 -36.22958 -22.84578 0.00000 0.00000
- 1.87174 8.74918 0.25154 0.00000 -26.92866 69.93576
- 3.74620 -0.62302 0.00000 -32.84098 20.01648 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 330.00000 -19.08322
- -34.63109 22.02880 -25.94498 -15.81873 0.00000 0.00000
- 4.34688 6.05709 1.64904 0.00000 -23.62877 60.44533
- 5.11610 -2.55393 0.00000 -31.98614 19.82215 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 370.00000 -22.48789
- -36.82832 21.03139 -21.20493 -12.84048 0.00000 0.00000
- 1.62628 5.65011 3.39300 0.00000 -27.85725 69.75333
- 3.24569 -0.84488 0.00000 -28.93421 20.82531 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 380.00000 -13.07844
- -33.35002 21.76398 -28.79411 -17.82894 0.00000 0.00000
- 5.62967 7.15664 2.79481 0.00000 -23.15512 69.81190
- 4.13867 -1.06239 0.00000 -23.79723 20.91093 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 390.00000 5.04340
- -21.53189 14.65297 -10.94897 -6.26161 0.00000 0.00000
- 12.64140 4.48583 4.17256 0.00000 -15.11365 67.69753
- 2.59445 -2.35670 0.00000 -21.26950 17.75922 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
+ REMD writing traj time= 0.000000000000000E+000
NREP 16
ACC 1 250.00000 0.40000 5
-ACC 2 260.00000 0.80000 5
-ACC 3 270.00000 0.60000 5
+ACC 2 260.00000 0.40000 5
+ACC 3 270.00000 1.00000 5
ACC 4 280.00000 0.60000 5
-ACC 5 290.00000 0.80000 5
+ACC 5 290.00000 0.40000 5
ACC 6 300.00000 0.60000 5
-ACC 7 310.00000 1.00000 5
-ACC 8 320.00000 0.00000 5
-ACC 9 330.00000 0.80000 5
-ACC 10 340.00000 0.60000 5
+ACC 7 310.00000 0.60000 5
+ACC 8 320.00000 0.40000 5
+ACC 9 330.00000 1.00000 5
+ACC 10 340.00000 0.40000 5
ACC 11 350.00000 1.00000 5
ACC 12 360.00000 1.00000 5
-ACC 13 370.00000 0.40000 5
-ACC 14 380.00000 1.00000 5
+ACC 13 370.00000 0.80000 5
+ACC 14 380.00000 0.80000 5
ACC 15 390.00000 0.80000 5
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 7.30114365090927
+ 20.9394571298247 split increased to 2 itime 502331
+ itsplit 1
+ acceleration/energy drift too large 6.26211787725750
+ 31.3065781609040 split increased to 2 itime 502554
+ itsplit 1
+ acceleration/energy drift too large 2.81716055666825
+ 18.0445010356465 split increased to 2 itime 502946
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+ acceleration/energy drift too large 2.97273473172716
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+ acceleration/energy drift too large 4.23642920834176
+ 10.6472833315762 split increased to 2 itime 506897
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+ acceleration/energy drift too large 5.70728485372897
+ 19.7893702394482 split increased to 2 itime 507928
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+ acceleration/energy drift too large 5.45159875596180
+ 18.5180835782251 split increased to 2 itime 517317
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+ acceleration/energy drift too large 4.55455490539076
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+ acceleration/energy drift too large 2.37603168964617
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+ acceleration/energy drift too large 3.32873269198684
+ 15.1015445544590 split increased to 2 itime 523336
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+ acceleration/energy drift too large 13.4082027926156
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+ acceleration/energy drift too large 3.80119032501309
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+ acceleration/energy drift too large 2.98605614779717
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+ acceleration/energy drift too large 9.57394826980568
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+ acceleration/energy drift too large 2.86916728074083
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+ acceleration/energy drift too large 3.98869822545720
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+ acceleration/energy drift too large 4.63749766789932
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+ acceleration/energy drift too large 3.00813134160393
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+ acceleration/energy drift too large 3.16871837796467
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+ acceleration/energy drift too large 2.63213636543151
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+ itsplit 1
REMD synchro at 600000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 223.453125000000 0.000000000000000E+000
+ REMD gather times= 277.093750000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 7.812500000000000E-003
- REMD exchange temp,ene
- 1 320.00000 -29.48477
- -36.52666 31.94333 -61.22262 -44.09779 0.00000 0.00000
- 2.37741 14.11744 -3.80325 0.00000 -31.72708 80.83570
- 7.01537 0.19329 0.00000 -27.05699 19.91128 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 260.00000 -54.26223
- -46.96860 50.10074 -98.25793 -72.75355 0.00000 0.00000
- -4.58176 18.28506 -6.08678 0.00000 -29.85893 81.37371
- 8.58771 0.84902 0.00000 -34.39823 19.73499 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 270.00000 -52.97749
- -46.10165 42.04555 -79.17813 -57.65507 0.00000 0.00000
- 0.21906 16.35009 -2.98889 0.00000 -29.56936 65.00011
- 7.35726 -0.82398 0.00000 -25.26260 15.49073 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 250.00000 -56.91604
- -49.45542 59.41398 -117.78642 -85.80870 0.00000 0.00000
- -5.15665 20.44757 -1.23662 0.00000 -32.83238 82.25546
- 8.97273 0.43862 0.00000 21.99849 18.78316 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 310.00000 -30.31740
- -40.42527 25.86496 -36.16179 -24.93121 0.00000 0.00000
- 0.49238 9.31588 -0.82691 0.00000 -30.78222 70.50821
- 3.19817 0.40274 0.00000 -31.65778 24.22747 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 290.00000 -32.02804
- -35.90065 36.98446 -73.56563 -53.48945 0.00000 0.00000
- -1.34140 16.44279 -4.98472 0.00000 -31.29515 91.18206
- 5.85931 1.12318 0.00000 -26.71063 20.79180 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 300.00000 -26.29053
- -31.76069 24.60316 -39.66943 -25.53503 0.00000 0.00000
- 2.22108 9.04003 -1.18656 0.00000 -28.92052 82.06419
- 6.98241 -0.17639 0.00000 -25.90128 10.93265 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 8 280.00000 -46.99474
- -39.87279 43.21948 -87.50633 -65.85565 0.00000 0.00000
- -0.79862 17.33690 -0.92139 0.00000 -33.93619 102.97589
- 9.43469 -2.08056 0.00000 -3.49661 10.82034 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 330.00000 -27.60859
- -40.35113 22.53113 -26.67770 -18.09045 0.00000 0.00000
- 5.99092 7.71043 4.25260 0.00000 -27.22312 79.54487
- 5.23779 -1.99884 0.00000 -32.78154 15.55739 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 400.00000 -10.61885
- -36.70980 22.08380 -22.57474 -13.75765 0.00000 0.00000
- -2.34913 6.77599 1.57320 0.00000 -21.72450 77.91555
- 0.95631 0.16082 0.00000 -27.16422 25.73165 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 11 350.00000 -35.26255
- -42.02008 23.25464 -31.29363 -20.68149 0.00000 0.00000
- 1.14271 8.98484 0.11531 0.00000 -24.53130 63.26367
- 4.83295 -1.45856 0.00000 -27.56324 12.52383 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 340.00000 -17.29825
- -34.83266 22.64181 -23.25224 -14.77692 0.00000 0.00000
- 7.81488 6.20572 5.32749 0.00000 -21.68140 80.77137
- 2.16072 -0.96321 0.00000 -31.59187 13.81993 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 390.00000 -13.28680
- -32.79510 16.64566 -11.69613 -7.60199 0.00000 0.00000
- 5.23489 2.95949 5.61024 0.00000 -23.42163 82.53349
- 2.88590 1.81088 0.00000 -22.66147 16.64952 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 360.00000 -13.30640
- -36.29057 23.26581 -20.93494 -11.50562 0.00000 0.00000
- 10.26055 2.03859 7.91089 0.00000 -22.19198 96.95821
- 2.46786 -1.99204 0.00000 -26.98316 18.45157 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 370.00000 -16.11788
- -31.70443 22.83022 -30.00856 -18.03166 0.00000 0.00000
- 0.36895 8.52664 3.15549 0.00000 -28.20804 67.50380
- 4.26876 0.12271 0.00000 -25.11169 18.36307 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 380.00000 12.80397
- -23.92715 15.24858 -13.82821 -8.82677 0.00000 0.00000
- 6.26276 3.99388 3.71615 0.00000 -19.23178 119.92317
- 3.50524 0.82055 0.00000 -23.22241 22.92043 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 4 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 13 nupa(0,i) 1
+ REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.50000 6
-ACC 2 260.00000 0.66667 6
-ACC 3 270.00000 0.66667 6
-ACC 4 280.00000 0.50000 6
-ACC 5 290.00000 0.66667 6
+ACC 1 250.00000 0.33333 6
+ACC 2 260.00000 0.33333 6
+ACC 3 270.00000 1.00000 6
+ACC 4 280.00000 0.66667 6
+ACC 5 290.00000 0.33333 6
ACC 6 300.00000 0.66667 6
-ACC 7 310.00000 1.00000 6
-ACC 8 320.00000 0.16667 6
-ACC 9 330.00000 0.66667 6
-ACC 10 340.00000 0.66667 6
+ACC 7 310.00000 0.66667 6
+ACC 8 320.00000 0.33333 6
+ACC 9 330.00000 1.00000 6
+ACC 10 340.00000 0.50000 6
ACC 11 350.00000 1.00000 6
ACC 12 360.00000 1.00000 6
-ACC 13 370.00000 0.50000 6
+ACC 13 370.00000 0.83333 6
ACC 14 380.00000 0.83333 6
ACC 15 390.00000 0.83333 6
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 7.01611464883391
+ 44.3108189806254 split increased to 2 itime 601387
+ itsplit 1
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REMD synchro at 700000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 260.054687500000 0.000000000000000E+000
- REMD writing rst time= 7.812500000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- REMD exchange temp,ene
- 1 310.00000 -33.42278
- -34.57132 26.29596 -47.10517 -32.72607 0.00000 0.00000
- 1.12648 11.54213 0.50164 0.00000 -29.68884 69.60084
- 5.28274 -1.97676 0.00000 -30.09344 17.03038 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 250.00000 -74.27546
- -49.80754 59.43776 -119.78657 -87.61707 0.00000 0.00000
- -5.63912 20.72624 -1.63075 0.00000 -29.85917 64.67974
- 8.67067 -1.15766 0.00000 5.93085 9.40441 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 280.00000 -46.71745
- -38.95490 44.65580 -95.36729 -70.31765 0.00000 0.00000
- -1.04239 19.33641 -5.25992 0.00000 -31.07810 69.56752
- 7.85250 -0.49196 0.00000 -3.03226 17.93464 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 260.00000 -66.05960
- -48.36138 52.78668 -100.21203 -73.03212 0.00000 0.00000
- -7.13729 15.66837 -5.20348 0.00000 -33.53070 78.97032
- 8.53241 2.84413 0.00000 -24.78521 12.08537 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 300.00000 -39.70552
- -39.67331 43.34528 -94.76953 -65.31982 0.00000 0.00000
- 3.65237 20.05990 -2.65829 0.00000 -31.85232 68.81058
- 9.97967 0.35624 0.00000 -2.31222 13.01675 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 290.00000 -36.10482
- -35.75961 40.46675 -83.78131 -60.57093 0.00000 0.00000
- -2.35531 18.14423 -5.50392 0.00000 -33.31695 79.94796
- 7.16690 0.87259 0.00000 -24.66167 20.88140 0.00000
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- 7 330.00000 -32.43657
- -37.08832 25.80384 -42.05626 -27.74655 0.00000 0.00000
- 1.22560 9.39085 -3.44986 0.00000 -30.15427 103.92556
- 5.01838 1.29175 0.00000 -23.63020 11.27907 0.00000
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- 8 270.00000 -50.79075
- -41.92464 46.83160 -91.27008 -65.81932 0.00000 0.00000
- 0.17358 18.29421 -3.58093 0.00000 -31.60855 92.51940
- 8.80380 -1.80346 0.00000 -1.14053 8.39387 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 320.00000 -23.12542
- -36.95548 26.66483 -42.70125 -29.70161 0.00000 0.00000
- 6.46954 10.83705 -0.85992 0.00000 -29.87348 79.41444
- 5.91670 -0.69749 0.00000 -32.53428 22.09491 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 390.00000 -10.39076
- -28.39206 22.10234 -33.19604 -21.66665 0.00000 0.00000
- 7.05022 7.88183 3.37652 0.00000 -26.11627 87.31457
- 3.93672 -1.73189 0.00000 -13.50664 18.91706 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 11 340.00000 -22.84966
- -31.51291 14.84070 -12.75079 -7.64553 0.00000 0.00000
- 12.80574 3.02796 6.15698 0.00000 -21.47899 78.45195
- 1.09186 -1.76796 0.00000 -21.74482 12.44027 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 380.00000 -8.96085
- -35.11268 23.57802 -29.49570 -18.08907 0.00000 0.00000
- 2.83624 8.89263 5.33577 0.00000 -23.65664 88.23637
- 3.81455 -1.28464 0.00000 -32.00640 21.66806 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 400.00000 -1.00690
- -25.94394 14.13956 -13.32407 -8.87029 0.00000 0.00000
- 7.66559 5.51912 4.75844 0.00000 -19.42506 99.79172
- 3.45274 -0.82167 0.00000 -22.75130 16.73616 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 350.00000 -39.26803
- -39.44177 25.28443 -36.84983 -25.94241 0.00000 0.00000
- 0.31541 9.38087 -1.34761 0.00000 -32.79726 78.89528
- 5.26760 0.34628 0.00000 -30.55142 11.35798 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 360.00000 -9.26880
- -31.60158 22.30394 -21.54931 -13.30926 0.00000 0.00000
- 10.91911 5.20782 2.72838 0.00000 -22.86735 90.76368
- 2.53001 -2.97362 0.00000 -25.43123 19.30030 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 370.00000 -8.47838
- -30.03360 22.49718 -25.67648 -17.20331 0.00000 0.00000
- 2.96407 5.44771 3.36558 0.00000 -24.02249 70.92442
- 2.98779 -0.58449 0.00000 -28.78093 22.83226 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 2
- i 2 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
+ REMD gather times= 322.960937500000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.57143 7
-ACC 2 260.00000 0.57143 7
-ACC 3 270.00000 0.71429 7
-ACC 4 280.00000 0.57143 7
-ACC 5 290.00000 0.71429 7
+ACC 1 250.00000 0.28571 7
+ACC 2 260.00000 0.42857 7
+ACC 3 270.00000 0.85714 7
+ACC 4 280.00000 0.71429 7
+ACC 5 290.00000 0.42857 7
ACC 6 300.00000 0.57143 7
-ACC 7 310.00000 0.85714 7
-ACC 8 320.00000 0.28571 7
-ACC 9 330.00000 0.57143 7
-ACC 10 340.00000 0.71429 7
-ACC 11 350.00000 1.00000 7
+ACC 7 310.00000 0.71429 7
+ACC 8 320.00000 0.42857 7
+ACC 9 330.00000 0.85714 7
+ACC 10 340.00000 0.57143 7
+ACC 11 350.00000 0.85714 7
ACC 12 360.00000 1.00000 7
-ACC 13 370.00000 0.57143 7
+ACC 13 370.00000 0.85714 7
ACC 14 380.00000 0.85714 7
-ACC 15 390.00000 0.71429 7
+ACC 15 390.00000 0.85714 7
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 7.67693373168728
+ 24.1237273929163 split increased to 2 itime 701245
+ itsplit 1
+ acceleration/energy drift too large 3.70141701639493
+ 13.5071692432714 split increased to 2 itime 701596
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+ acceleration/energy drift too large 5.42025114790543
+ 14.1633853438968 split increased to 2 itime 701665
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+ acceleration/energy drift too large 5.70090836673574
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+ acceleration/energy drift too large 6.41962970923386
+ 18.1228324529200 split increased to 2 itime 702261
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+ acceleration/energy drift too large 5.70369247956615
+ 12.1345272424641 split increased to 2 itime 702317
+ itsplit 1
+ acceleration/energy drift too large 4.99368983948868
+ 13.6507403658019 split increased to 2 itime 702915
+ itsplit 1
+ acceleration/energy drift too large 4.80387724893187
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+ acceleration/energy drift too large 4.84815218398912
+ 26.2012215109280 split increased to 2 itime 703860
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REMD synchro at 800000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 296.742187500000 0.000000000000000E+000
+ REMD gather times= 370.496093750000 0.000000000000000E+000
REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 11 nupa(0,i) 1
+ REMD writing traj time= 7.812500000000000E-003
NREP 16
-ACC 1 250.00000 0.50000 8
-ACC 2 260.00000 0.62500 8
-ACC 3 270.00000 0.62500 8
-ACC 4 280.00000 0.62500 8
-ACC 5 290.00000 0.75000 8
+ACC 1 250.00000 0.25000 8
+ACC 2 260.00000 0.37500 8
+ACC 3 270.00000 0.75000 8
+ACC 4 280.00000 0.75000 8
+ACC 5 290.00000 0.50000 8
ACC 6 300.00000 0.62500 8
-ACC 7 310.00000 0.75000 8
-ACC 8 320.00000 0.37500 8
-ACC 9 330.00000 0.62500 8
-ACC 10 340.00000 0.75000 8
-ACC 11 350.00000 1.00000 8
+ACC 7 310.00000 0.62500 8
+ACC 8 320.00000 0.50000 8
+ACC 9 330.00000 0.75000 8
+ACC 10 340.00000 0.62500 8
+ACC 11 350.00000 0.87500 8
ACC 12 360.00000 1.00000 8
-ACC 13 370.00000 0.62500 8
-ACC 14 380.00000 0.75000 8
-ACC 15 390.00000 0.75000 8
+ACC 13 370.00000 0.87500 8
+ACC 14 380.00000 0.87500 8
+ACC 15 390.00000 0.87500 8
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 7.00874419332574
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REMD synchro at 900000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 333.421875000000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
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- 1.29286 13.74948 -1.17868 0.00000 -33.06338 60.03777
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- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 15 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
+ REMD gather times= 418.390625000000 0.000000000000000E+000
+ REMD writing rst time= 7.812500000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.44444 9
-ACC 2 260.00000 0.66667 9
-ACC 3 270.00000 0.55556 9
+ACC 1 250.00000 0.22222 9
+ACC 2 260.00000 0.44444 9
+ACC 3 270.00000 0.77778 9
ACC 4 280.00000 0.66667 9
-ACC 5 290.00000 0.66667 9
+ACC 5 290.00000 0.55556 9
ACC 6 300.00000 0.66667 9
-ACC 7 310.00000 0.77778 9
-ACC 8 320.00000 0.44444 9
-ACC 9 330.00000 0.55556 9
+ACC 7 310.00000 0.55556 9
+ACC 8 320.00000 0.55556 9
+ACC 9 330.00000 0.77778 9
ACC 10 340.00000 0.66667 9
-ACC 11 350.00000 1.00000 9
+ACC 11 350.00000 0.88889 9
ACC 12 360.00000 1.00000 9
-ACC 13 370.00000 0.66667 9
-ACC 14 380.00000 0.77778 9
-ACC 15 390.00000 0.77778 9
+ACC 13 370.00000 0.77778 9
+ACC 14 380.00000 0.88889 9
+ACC 15 390.00000 0.88889 9
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 7.19363526093023
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REMD synchro at 1000000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
=================================== Timing ===================================
MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.11520E+02
- Stochastic MD setup: 3.90625E-03
+ Energy & gradient evaluation: 3.80934E+02
+ Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 3.70621E+02
+ MD steps: 4.65398E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 370.644531250000 sec
+ Total wall clock time 465.425781250000 sec
projects / unres.git / blobdiff