Output file : 1L2Y_MREMD.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
340.000000000000 350.000000000000 360.000000000000
370.000000000000 380.000000000000 390.000000000000
400.000000000000
- mlist 4 4 4 4 4 4
- 4 4 4 4 4 4
- 4 4 4 4
- Total number of replicas 64
+ mlist 2 2 2 2 2 2
+ 2 2 2 2 2 2
+ 2 2 2 2
+ Total number of replicas 32
============================== End of REMD run setup =============================
Calling chainbuild
Calling REMD
- MREMD 64 time before 0.558593750000000
+ MREMD 32 time before 1.562500000000000E-002
NREP= 16
- i2rep 1 1 1 1 2 2 2 2 3 3
- 3 3 4 4 4 4 5 5 5 5 6
- 6 6 6 7 7 7 7 8 8 8 8
- 9 9 9 9 10 10 10 10 11 11 11
- 11 12 12 12 12 13 13 13 13 14 14
- 14 14 15 15 15 15 16 16 16 16
+ i2rep 1 1 2 2 3 3 4 4 5 5
+ 6 6 7 7 8 8 9 9 10 10 11
+ 11 12 12 13 13 14 14 15 15 16 16
i2set 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 1
i,j,il,il1,i_index(i,j,il,il1)
-ifirst 1 2 3 4
- nupa 1: 5 6 7 8
+ifirst 1 2
+ nupa 1: 3 4
ndowna 1:
- nupa 2: 5 6 7 8
+ nupa 2: 3 4
ndowna 2:
- nupa 3: 5 6 7 8
-ndowna 3:
- nupa 4: 5 6 7 8
-ndowna 4:
- nupa 5: 9 10 11 12
-ndowna 5: 1 2 3 4
- nupa 6: 9 10 11 12
-ndowna 6: 1 2 3 4
- nupa 7: 9 10 11 12
-ndowna 7: 1 2 3 4
- nupa 8: 9 10 11 12
-ndowna 8: 1 2 3 4
- nupa 9: 13 14 15 16
-ndowna 9: 5 6 7 8
- nupa 10: 13 14 15 16
-ndowna 10: 5 6 7 8
- nupa 11: 13 14 15 16
-ndowna 11: 5 6 7 8
- nupa 12: 13 14 15 16
-ndowna 12: 5 6 7 8
- nupa 13: 17 18 19 20
-ndowna 13: 9 10 11 12
- nupa 14: 17 18 19 20
-ndowna 14: 9 10 11 12
- nupa 15: 17 18 19 20
-ndowna 15: 9 10 11 12
- nupa 16: 17 18 19 20
-ndowna 16: 9 10 11 12
- nupa 17: 21 22 23 24
-ndowna 17: 13 14 15 16
- nupa 18: 21 22 23 24
-ndowna 18: 13 14 15 16
- nupa 19: 21 22 23 24
-ndowna 19: 13 14 15 16
- nupa 20: 21 22 23 24
-ndowna 20: 13 14 15 16
- nupa 21: 25 26 27 28
-ndowna 21: 17 18 19 20
- nupa 22: 25 26 27 28
-ndowna 22: 17 18 19 20
- nupa 23: 25 26 27 28
-ndowna 23: 17 18 19 20
- nupa 24: 25 26 27 28
-ndowna 24: 17 18 19 20
- nupa 25: 29 30 31 32
-ndowna 25: 21 22 23 24
- nupa 26: 29 30 31 32
-ndowna 26: 21 22 23 24
- nupa 27: 29 30 31 32
-ndowna 27: 21 22 23 24
- nupa 28: 29 30 31 32
-ndowna 28: 21 22 23 24
- nupa 29: 33 34 35 36
-ndowna 29: 25 26 27 28
- nupa 30: 33 34 35 36
-ndowna 30: 25 26 27 28
- nupa 31: 33 34 35 36
-ndowna 31: 25 26 27 28
- nupa 32: 33 34 35 36
-ndowna 32: 25 26 27 28
- nupa 33: 37 38 39 40
-ndowna 33: 29 30 31 32
- nupa 34: 37 38 39 40
-ndowna 34: 29 30 31 32
- nupa 35: 37 38 39 40
-ndowna 35: 29 30 31 32
- nupa 36: 37 38 39 40
-ndowna 36: 29 30 31 32
- nupa 37: 41 42 43 44
-ndowna 37: 33 34 35 36
- nupa 38: 41 42 43 44
-ndowna 38: 33 34 35 36
- nupa 39: 41 42 43 44
-ndowna 39: 33 34 35 36
- nupa 40: 41 42 43 44
-ndowna 40: 33 34 35 36
- nupa 41: 45 46 47 48
-ndowna 41: 37 38 39 40
- nupa 42: 45 46 47 48
-ndowna 42: 37 38 39 40
- nupa 43: 45 46 47 48
-ndowna 43: 37 38 39 40
- nupa 44: 45 46 47 48
-ndowna 44: 37 38 39 40
- nupa 45: 49 50 51 52
-ndowna 45: 41 42 43 44
- nupa 46: 49 50 51 52
-ndowna 46: 41 42 43 44
- nupa 47: 49 50 51 52
-ndowna 47: 41 42 43 44
- nupa 48: 49 50 51 52
-ndowna 48: 41 42 43 44
- nupa 49: 53 54 55 56
-ndowna 49: 45 46 47 48
- nupa 50: 53 54 55 56
-ndowna 50: 45 46 47 48
- nupa 51: 53 54 55 56
-ndowna 51: 45 46 47 48
- nupa 52: 53 54 55 56
-ndowna 52: 45 46 47 48
- nupa 53: 57 58 59 60
-ndowna 53: 49 50 51 52
- nupa 54: 57 58 59 60
-ndowna 54: 49 50 51 52
- nupa 55: 57 58 59 60
-ndowna 55: 49 50 51 52
- nupa 56: 57 58 59 60
-ndowna 56: 49 50 51 52
- nupa 57: 61 62 63 64
-ndowna 57: 53 54 55 56
- nupa 58: 61 62 63 64
-ndowna 58: 53 54 55 56
- nupa 59: 61 62 63 64
-ndowna 59: 53 54 55 56
- nupa 60: 61 62 63 64
-ndowna 60: 53 54 55 56
- nupa 61:
-ndowna 61: 57 58 59 60
- nupa 62:
-ndowna 62: 57 58 59 60
- nupa 63:
-ndowna 63: 57 58 59 60
- nupa 64:
-ndowna 64: 57 58 59 60
+ nupa 3: 5 6
+ndowna 3: 1 2
+ nupa 4: 5 6
+ndowna 4: 1 2
+ nupa 5: 7 8
+ndowna 5: 3 4
+ nupa 6: 7 8
+ndowna 6: 3 4
+ nupa 7: 9 10
+ndowna 7: 5 6
+ nupa 8: 9 10
+ndowna 8: 5 6
+ nupa 9: 11 12
+ndowna 9: 7 8
+ nupa 10: 11 12
+ndowna 10: 7 8
+ nupa 11: 13 14
+ndowna 11: 9 10
+ nupa 12: 13 14
+ndowna 12: 9 10
+ nupa 13: 15 16
+ndowna 13: 11 12
+ nupa 14: 15 16
+ndowna 14: 11 12
+ nupa 15: 17 18
+ndowna 15: 13 14
+ nupa 16: 17 18
+ndowna 16: 13 14
+ nupa 17: 19 20
+ndowna 17: 15 16
+ nupa 18: 19 20
+ndowna 18: 15 16
+ nupa 19: 21 22
+ndowna 19: 17 18
+ nupa 20: 21 22
+ndowna 20: 17 18
+ nupa 21: 23 24
+ndowna 21: 19 20
+ nupa 22: 23 24
+ndowna 22: 19 20
+ nupa 23: 25 26
+ndowna 23: 21 22
+ nupa 24: 25 26
+ndowna 24: 21 22
+ nupa 25: 27 28
+ndowna 25: 23 24
+ nupa 26: 27 28
+ndowna 26: 23 24
+ nupa 27: 29 30
+ndowna 27: 25 26
+ nupa 28: 29 30
+ndowna 28: 25 26
+ nupa 29: 31 32
+ndowna 29: 27 28
+ nupa 30: 31 32
+ndowna 30: 27 28
+ nupa 31:
+ndowna 31: 29 30
+ nupa 32:
+ndowna 32: 29 30
REMD Temperature: 250.00000
====================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 0.570312500000000
+ Setup time 2.343750000000000E-002
+ acceleration/energy drift too large 6.01872884623843
+ 20.2592193941127 split increased to 2 itime 139
+ itsplit 1
+ acceleration/energy drift too large 5.27112114968694
+ 24.5947094282993 split increased to 2 itime 811
+ itsplit 1
+ acceleration/energy drift too large 4.11749741993015
+ 10.0233573756981 split increased to 2 itime 812
+ itsplit 1
+ acceleration/energy drift too large 6.78156239205624
+ 46.6376162381685 split increased to 2 itime 1036
+ itsplit 1
+ acceleration/energy drift too large 9.31079499697821
+ 31.7226708145899 split increased to 2 itime 2891
+ itsplit 1
+ acceleration/energy drift too large 6.21988967563635
+ 16.7074784854902 split increased to 2 itime 3759
+ itsplit 1
+ acceleration/energy drift too large 1.80361188606243
+ 12.1415737284860 split increased to 2 itime 4945
+ itsplit 1
+ acceleration/energy drift too large 5.12402735643209
+ 29.4650551506901 split increased to 2 itime 5095
+ itsplit 1
+ acceleration/energy drift too large 2.83404312115991
+ 14.2652706563271 split increased to 2 itime 5279
+ itsplit 1
+ acceleration/energy drift too large 3.34004923031108
+ 13.9147219048335 split increased to 2 itime 5456
+ itsplit 1
+ acceleration/energy drift too large 3.94199203323793
+ 14.7105414366802 split increased to 2 itime 5684
+ itsplit 1
+ acceleration/energy drift too large 4.58176126929386
+ 18.9652642544041 split increased to 2 itime 6659
+ itsplit 1
+ acceleration/energy drift too large 4.23308137134488
+ 20.0605747926315 split increased to 2 itime 7737
+ itsplit 1
+ acceleration/energy drift too large 5.69874662777226
+ 13.1487157869994 split increased to 2 itime 8176
+ itsplit 1
+ acceleration/energy drift too large 8.80799290368255
+ 36.1731351413900 split increased to 2 itime 8328
+ itsplit 1
+ acceleration/energy drift too large 4.83324003078720
+ 10.4766940200828 split increased to 2 itime 8736
+ itsplit 1
+ acceleration/energy drift too large 2.74481026144746
+ 15.5635977279567 split increased to 2 itime 9154
+ itsplit 1
Velocities reset to random values, time 1999.80
+ acceleration/energy drift too large 14.0404045922975
+ 68.7798479910309 split increased to 2 itime 10160
+ itsplit 1
+ acceleration/energy drift too large 1.50316818806266
+ 10.5002113048853 split increased to 2 itime 10590
+ itsplit 1
+ acceleration/energy drift too large 5.43166515803004
+ 13.9130864336143 split increased to 2 itime 11052
+ itsplit 1
+ acceleration/energy drift too large 4.18833595053208
+ 22.5560767264168 split increased to 2 itime 12025
+ itsplit 1
+ acceleration/energy drift too large 5.05652196479640
+ 14.4921485139768 split increased to 2 itime 13325
+ itsplit 1
+ acceleration/energy drift too large 4.45939796981960
+ 16.5366763212833 split increased to 2 itime 15176
+ itsplit 1
+ acceleration/energy drift too large 2.65463078527267
+ 16.4090157418096 split increased to 2 itime 16444
+ itsplit 1
+ acceleration/energy drift too large 4.83718887683354
+ 14.1174528410817 split increased to 2 itime 17097
+ itsplit 1
+ acceleration/energy drift too large 6.31119970893411
+ 16.8460396165817 split increased to 2 itime 19697
+ itsplit 1
+ acceleration/energy drift too large 4.02987312329386
+ 10.3471546915559 split increased to 2 itime 19819
+ itsplit 1
+ acceleration/energy drift too large 3.99202782706859
+ 10.0203344095428 split increased to 2 itime 19834
+ itsplit 1
Velocities reset to random values, time 3999.80
+ acceleration/energy drift too large 6.16108168523388
+ 17.6884977232375 split increased to 2 itime 22438
+ itsplit 1
+ acceleration/energy drift too large 2.32814200502473
+ 10.4235372979880 split increased to 4 itime 22438
+ itsplit 1
+ acceleration/energy drift too large 6.04820859670261
+ 17.2116778245396 split increased to 2 itime 22949
+ itsplit 1
+ acceleration/energy drift too large 9.39321822080475
+ 40.3009380499136 split increased to 2 itime 24190
+ itsplit 1
+ acceleration/energy drift too large 12.2349397254060
+ 65.3702132086642 split increased to 2 itime 25430
+ itsplit 1
+ acceleration/energy drift too large 3.56592545350488
+ 18.7333147770938 split increased to 2 itime 26054
+ itsplit 1
+ acceleration/energy drift too large 4.94539499627627
+ 11.7236757967914 split increased to 2 itime 27422
+ itsplit 1
+ acceleration/energy drift too large 6.34859604644822
+ 15.8808952575016 split increased to 2 itime 28830
+ itsplit 1
+ acceleration/energy drift too large 7.97849023708925
+ 18.7636280341567 split increased to 2 itime 29314
+ itsplit 1
Velocities reset to random values, time 5999.80
+ acceleration/energy drift too large 5.71322468319090
+ 13.0840605575853 split increased to 2 itime 30269
+ itsplit 1
+ acceleration/energy drift too large 6.08204819236797
+ 11.5030063880184 split increased to 2 itime 32467
+ itsplit 1
+ acceleration/energy drift too large 4.62814684819236
+ 15.4269491395818 split increased to 2 itime 33071
+ itsplit 1
+ acceleration/energy drift too large 4.70153961675083
+ 13.2205867635956 split increased to 2 itime 37548
+ itsplit 1
+ acceleration/energy drift too large 4.25311269514877
+ 12.1931048233601 split increased to 2 itime 37870
+ itsplit 1
Velocities reset to random values, time 7999.80
+ acceleration/energy drift too large 3.85720530076065
+ 10.7533701949358 split increased to 2 itime 40923
+ itsplit 1
+ acceleration/energy drift too large 4.70796821872959
+ 10.0261038188810 split increased to 2 itime 42324
+ itsplit 1
+ acceleration/energy drift too large 3.96818438961114
+ 10.8885252102699 split increased to 2 itime 42612
+ itsplit 1
+ acceleration/energy drift too large 4.09393162352054
+ 11.5790376309746 split increased to 2 itime 43050
+ itsplit 1
+ acceleration/energy drift too large 4.11712862523380
+ 11.0072201435151 split increased to 2 itime 44766
+ itsplit 1
+ acceleration/energy drift too large 2.35382036918792
+ 13.3099228493673 split increased to 2 itime 45474
+ itsplit 1
+ acceleration/energy drift too large 1.94630935135251
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+ itsplit 1
+ acceleration/energy drift too large 2.06980925461797
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 5.00524961909485
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+ itsplit 1
Velocities reset to random values, time 9999.80
+ acceleration/energy drift too large 4.96256603098756
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 6.55696556129599
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+ itsplit 1
Velocities reset to random values, time 11999.80
+ acceleration/energy drift too large 7.12474949730125
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 4.88402970109660
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Velocities reset to random values, time 13999.80
+ acceleration/energy drift too large 4.64262254089198
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+ itsplit 1
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 9.84608215173027
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+ acceleration/energy drift too large 4.20929349125431
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+ itsplit 1
+ acceleration/energy drift too large 4.61379006684879
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Velocities reset to random values, time 15999.80
+ acceleration/energy drift too large 5.50108596343538
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+ itsplit 1
+ acceleration/energy drift too large 2.37118338977475
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+ itsplit 1
+ acceleration/energy drift too large 4.96954630655769
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+ itsplit 1
+ acceleration/energy drift too large 3.85455979578227
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+ itsplit 1
+ acceleration/energy drift too large 2.67927691395306
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+ itsplit 1
+ acceleration/energy drift too large 5.03953151137243
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+ itsplit 1
Velocities reset to random values, time 17999.80
+ acceleration/energy drift too large 2.11777019420856
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+ itsplit 1
+ acceleration/energy drift too large 1.90319180289364
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+ itsplit 1
+ acceleration/energy drift too large 4.49449982744576
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+ itsplit 1
Velocities reset to random values, time 19999.80
REMD synchro at 100000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 48.9648437500000 0.000000000000000E+000
+ REMD gather times= 40.9687500000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
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NREP 16
-ACC 1 250.00000 0.75000 4
-ACC 2 260.00000 1.00000 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
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-ACC 9 330.00000 0.50000 4
-ACC 10 340.00000 0.75000 4
-ACC 11 350.00000 0.75000 4
-ACC 12 360.00000 0.75000 4
-ACC 13 370.00000 1.00000 4
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-ACC 15 390.00000 0.50000 4
+ACC 1 250.00000 0.50000 2
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+ACC 15 390.00000 1.00000 2
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 5.30479153111135
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+ itsplit 1
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+ acceleration/energy drift too large 2.59450950912824
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+ acceleration/energy drift too large 11.8469126797054
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Velocities reset to random values, time 21999.80
+ acceleration/energy drift too large 4.67667714775613
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+ itsplit 1
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+ acceleration/energy drift too large 5.68869941458716
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Velocities reset to random values, time 23999.80
+ acceleration/energy drift too large 3.46875069672194
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+ itsplit 1
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+ acceleration/energy drift too large 6.26956083802194
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Velocities reset to random values, time 25999.80
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+ itsplit 1
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+ acceleration/energy drift too large 2.46638430907786
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Velocities reset to random values, time 27999.80
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+ itsplit 1
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Velocities reset to random values, time 29999.80
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Velocities reset to random values, time 31999.80
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+ acceleration/energy drift too large 8.85761141711838
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Velocities reset to random values, time 33999.80
+ acceleration/energy drift too large 4.94449710560333
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+ itsplit 1
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+ acceleration/energy drift too large 4.67706335661793
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+ acceleration/energy drift too large 3.55821361094147
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+ itsplit 1
+ acceleration/energy drift too large 2.68882159975445
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+ itsplit 1
+ acceleration/energy drift too large 4.81339966386691
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+ itsplit 1
+ acceleration/energy drift too large 6.44559547568225
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+ itsplit 1
Velocities reset to random values, time 35999.80
+ acceleration/energy drift too large 7.63015780686967
+ 38.2167304588196 split increased to 2 itime 181534
+ itsplit 1
+ acceleration/energy drift too large 4.24586808539030
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+ acceleration/energy drift too large 3.07991978539439
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+ acceleration/energy drift too large 17.2341559140548
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+ acceleration/energy drift too large 2.70407111680038
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+ acceleration/energy drift too large 2.85601163420964
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+ itsplit 1
+ acceleration/energy drift too large 3.54860371888249
+ 17.0409764352721 split increased to 2 itime 189108
+ itsplit 1
Velocities reset to random values, time 37999.80
+ acceleration/energy drift too large 4.17545222375564
+ 14.0350918790853 split increased to 2 itime 190536
+ itsplit 1
+ acceleration/energy drift too large 5.38725125175909
+ 13.7194815171194 split increased to 2 itime 192983
+ itsplit 1
+ acceleration/energy drift too large 4.13121779390983
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+ itsplit 1
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+ itsplit 1
+ acceleration/energy drift too large 4.30213556284370
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+ itsplit 1
Velocities reset to random values, time 39999.80
REMD synchro at 200000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
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- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
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- 8.46079 0.13235 0.00000 -24.87012 18.45794 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 4 nodes 64
- remd_m(1) 4
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+ REMD gather times= 82.4257812500000 0.000000000000000E+000
+ REMD writing rst time= 7.812500000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.75000 8
-ACC 2 260.00000 1.00000 8
-ACC 3 270.00000 0.75000 8
-ACC 4 280.00000 0.62500 8
-ACC 5 290.00000 0.62500 8
-ACC 6 300.00000 0.62500 8
-ACC 7 310.00000 0.25000 8
-ACC 8 320.00000 0.75000 8
-ACC 9 330.00000 0.75000 8
-ACC 10 340.00000 0.75000 8
-ACC 11 350.00000 0.75000 8
-ACC 12 360.00000 0.75000 8
-ACC 13 370.00000 1.00000 8
-ACC 14 380.00000 0.75000 8
-ACC 15 390.00000 0.62500 8
+ACC 1 250.00000 0.25000 4
+ACC 2 260.00000 0.25000 4
+ACC 3 270.00000 0.50000 4
+ACC 4 280.00000 0.75000 4
+ACC 5 290.00000 1.00000 4
+ACC 6 300.00000 0.75000 4
+ACC 7 310.00000 0.50000 4
+ACC 8 320.00000 0.75000 4
+ACC 9 330.00000 0.50000 4
+ACC 10 340.00000 0.50000 4
+ACC 11 350.00000 1.00000 4
+ACC 12 360.00000 0.75000 4
+ACC 13 370.00000 1.00000 4
+ACC 14 380.00000 1.00000 4
+ACC 15 390.00000 1.00000 4
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
+ REMD exchange time= 1.171875000000000E-002
+ acceleration/energy drift too large 7.30090016283820
+ 15.7095332932774 split increased to 2 itime 200041
+ itsplit 1
+ acceleration/energy drift too large 2.42357508774481
+ 13.8339712481104 split increased to 2 itime 201335
+ itsplit 1
+ acceleration/energy drift too large 2.56339983715425
+ 16.0371804329780 split increased to 2 itime 201526
+ itsplit 1
+ acceleration/energy drift too large 7.55589930988574
+ 24.6175594354758 split increased to 2 itime 202603
+ itsplit 1
+ acceleration/energy drift too large 2.93841099794953
+ 18.6718639219353 split increased to 2 itime 207848
+ itsplit 1
+ acceleration/energy drift too large 6.57747310707990
+ 24.5034800133647 split increased to 2 itime 208740
+ itsplit 1
+ acceleration/energy drift too large 2.83168809868655
+ 16.7704745262047 split increased to 2 itime 209346
+ itsplit 1
+ acceleration/energy drift too large 3.76135969385638
+ 10.4831455893703 split increased to 2 itime 209988
+ itsplit 1
Velocities reset to random values, time 41999.80
+ acceleration/energy drift too large 2.68658560955684
+ 20.0265063324112 split increased to 2 itime 211006
+ itsplit 1
+ acceleration/energy drift too large 7.00458441848942
+ 22.0926248300972 split increased to 2 itime 212729
+ itsplit 1
+ acceleration/energy drift too large 2.30068733485124
+ 12.1738774115241 split increased to 2 itime 212950
+ itsplit 1
+ acceleration/energy drift too large 8.55397300503514
+ 31.6111139472683 split increased to 2 itime 213200
+ itsplit 1
+ acceleration/energy drift too large 2.12345485781168
+ 14.9237985195986 split increased to 2 itime 213449
+ itsplit 1
+ acceleration/energy drift too large 9.11976435795469
+ 52.2898887375870 split increased to 2 itime 213545
+ itsplit 1
+ acceleration/energy drift too large 2.88176433900706
+ 11.7912237553042 split increased to 2 itime 214716
+ itsplit 1
Velocities reset to random values, time 43999.80
+ acceleration/energy drift too large 4.76808917908119
+ 15.9308946339895 split increased to 2 itime 220144
+ itsplit 1
+ acceleration/energy drift too large 2.36642618455310
+ 11.0144061062010 split increased to 2 itime 221270
+ itsplit 1
+ acceleration/energy drift too large 2.92527334489512
+ 15.6715426426950 split increased to 2 itime 221668
+ itsplit 1
+ acceleration/energy drift too large 3.59894411448008
+ 11.1107191014724 split increased to 2 itime 222058
+ itsplit 1
+ acceleration/energy drift too large 5.78835431098490
+ 13.3093708837810 split increased to 2 itime 224122
+ itsplit 1
+ acceleration/energy drift too large 3.99231761831174
+ 12.8986251999848 split increased to 2 itime 225566
+ itsplit 1
+ acceleration/energy drift too large 5.03770169547065
+ 14.4393902079831 split increased to 2 itime 226145
+ itsplit 1
+ acceleration/energy drift too large 10.3554665602495
+ 51.5033654655858 split increased to 2 itime 228607
+ itsplit 1
Velocities reset to random values, time 45999.80
+ acceleration/energy drift too large 8.05806531710266
+ 28.8555573947498 split increased to 2 itime 231119
+ itsplit 1
+ acceleration/energy drift too large 3.60727368031391
+ 22.0785135191138 split increased to 2 itime 234080
+ itsplit 1
+ acceleration/energy drift too large 1.70525784718388
+ 10.7413446217379 split increased to 2 itime 235449
+ itsplit 1
+ acceleration/energy drift too large 1.57628025985414
+ 11.1728863903929 split increased to 2 itime 235708
+ itsplit 1
+ acceleration/energy drift too large 3.79752381663291
+ 24.4572348002863 split increased to 2 itime 235813
+ itsplit 1
+ acceleration/energy drift too large 3.65596796870913
+ 23.1880298720412 split increased to 2 itime 238988
+ itsplit 1
+ acceleration/energy drift too large 2.71936314809597
+ 18.8825708665668 split increased to 2 itime 239232
+ itsplit 1
Velocities reset to random values, time 47999.80
+ acceleration/energy drift too large 2.47032591107281
+ 10.9075046296878 split increased to 2 itime 245214
+ itsplit 1
+ acceleration/energy drift too large 6.68159249653997
+ 23.4360536297165 split increased to 2 itime 246124
+ itsplit 1
+ acceleration/energy drift too large 5.17277593040770
+ 11.4891680647349 split increased to 2 itime 249861
+ itsplit 1
Velocities reset to random values, time 49999.80
+ acceleration/energy drift too large 5.15567827352112
+ 14.6234668383740 split increased to 2 itime 252279
+ itsplit 1
+ acceleration/energy drift too large 5.45218898768761
+ 19.6740849541865 split increased to 2 itime 253840
+ itsplit 1
+ acceleration/energy drift too large 4.27674928918327
+ 12.0560902957838 split increased to 2 itime 256317
+ itsplit 1
+ acceleration/energy drift too large 5.89510846708766
+ 20.1060453055151 split increased to 2 itime 257318
+ itsplit 1
Velocities reset to random values, time 51999.80
+ acceleration/energy drift too large 5.92801510090747
+ 22.8305382087534 split increased to 2 itime 260439
+ itsplit 1
+ acceleration/energy drift too large 6.18507516147294
+ 19.0999571280660 split increased to 2 itime 263163
+ itsplit 1
+ acceleration/energy drift too large 7.24020986098480
+ 31.4291107757521 split increased to 2 itime 266460
+ itsplit 1
+ acceleration/energy drift too large 6.04665066325909
+ 13.2045410376898 split increased to 2 itime 266886
+ itsplit 1
+ acceleration/energy drift too large 4.66026841148865
+ 20.5167921658422 split increased to 2 itime 266956
+ itsplit 1
+ acceleration/energy drift too large 5.70423760883707
+ 15.4259467242031 split increased to 2 itime 268777
+ itsplit 1
+ acceleration/energy drift too large 7.53428887904614
+ 20.2300158871391 split increased to 2 itime 269194
+ itsplit 1
+ acceleration/energy drift too large 2.60621408685723
+ 16.3155411539841 split increased to 2 itime 269853
+ itsplit 1
Velocities reset to random values, time 53999.80
+ acceleration/energy drift too large 5.74325060053348
+ 15.4945115980728 split increased to 2 itime 270770
+ itsplit 1
+ acceleration/energy drift too large 9.87939218979541
+ 33.7837453874661 split increased to 2 itime 276194
+ itsplit 1
+ acceleration/energy drift too large 5.21156391837195
+ 10.0979936026060 split increased to 2 itime 276527
+ itsplit 1
+ acceleration/energy drift too large 6.14672081204588
+ 16.5305278849373 split increased to 2 itime 277215
+ itsplit 1
+ acceleration/energy drift too large 8.62006136446299
+ 33.8226291806146 split increased to 2 itime 277544
+ itsplit 1
+ acceleration/energy drift too large 2.60884468541901
+ 12.7434801487574 split increased to 4 itime 277544
+ itsplit 1
+ acceleration/energy drift too large 5.16077804443159
+ 11.8794425656279 split increased to 2 itime 277758
+ itsplit 1
+ acceleration/energy drift too large 4.94426554045047
+ 14.8093307012506 split increased to 2 itime 277904
+ itsplit 1
Velocities reset to random values, time 55999.80
+ acceleration/energy drift too large 7.17459655174860
+ 13.2412304825822 split increased to 2 itime 282778
+ itsplit 1
+ acceleration/energy drift too large 4.22641348778808
+ 10.1440059139484 split increased to 2 itime 284911
+ itsplit 1
+ acceleration/energy drift too large 4.64582996423248
+ 15.4837273910564 split increased to 2 itime 286473
+ itsplit 1
+ acceleration/energy drift too large 4.08595625781387
+ 11.1460974323839 split increased to 2 itime 286933
+ itsplit 1
+ acceleration/energy drift too large 2.19067749869458
+ 11.8843351515195 split increased to 2 itime 287486
+ itsplit 1
Velocities reset to random values, time 57999.80
+ acceleration/energy drift too large 4.57648020139244
+ 12.5786733316445 split increased to 2 itime 290348
+ itsplit 1
+ acceleration/energy drift too large 5.80267876042894
+ 17.1998318064312 split increased to 2 itime 291055
+ itsplit 1
+ acceleration/energy drift too large 8.40274351953998
+ 39.4857927014631 split increased to 2 itime 292852
+ itsplit 1
+ acceleration/energy drift too large 8.53178193741574
+ 35.1859515915814 split increased to 2 itime 296389
+ itsplit 1
+ acceleration/energy drift too large 2.40076289210309
+ 18.2372146671887 split increased to 2 itime 296736
+ itsplit 1
+ acceleration/energy drift too large 1.66755721706243
+ 11.3829331634424 split increased to 2 itime 296804
+ itsplit 1
+ acceleration/energy drift too large 4.95069416582966
+ 16.5582299633402 split increased to 2 itime 297326
+ itsplit 1
+ acceleration/energy drift too large 5.44096351126932
+ 13.0203131736102 split increased to 2 itime 297849
+ itsplit 1
+ acceleration/energy drift too large 1.96041354960641
+ 13.2275501941364 split increased to 2 itime 299073
+ itsplit 1
Velocities reset to random values, time 59999.80
REMD synchro at 300000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 147.941406250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 300.00000 -41.86598
- -39.19089 35.44404 -61.28864 -41.84315 0.00000 0.00000
- -4.36851 10.13486 -0.89748 0.00000 -31.95306 66.57211
- 7.46355 3.57697 0.00000 -35.94810 9.87937 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 280.00000 -50.68687
- -38.94731 38.77464 -72.35159 -53.53490 0.00000 0.00000
- 1.95599 14.89914 -3.24289 0.00000 -37.49801 71.77977
- 7.80719 -0.32189 0.00000 -30.67029 13.95301 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 260.00000 -49.25193
- -37.89117 48.15433 -85.16528 -61.07299 0.00000 0.00000
- 0.41981 14.25576 1.08679 0.00000 -31.43958 85.67044
- 8.04414 -2.21656 0.00000 -21.65285 6.60587 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 290.00000 -36.39428
- -42.23700 38.11234 -65.27216 -45.98757 0.00000 0.00000
- -0.17490 14.37861 -2.85211 0.00000 -30.90600 83.51073
- 7.01456 -0.78870 0.00000 -30.97669 17.71607 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 260.00000 -54.22747
- -42.91653 43.21872 -87.17650 -64.20112 0.00000 0.00000
- -5.95243 17.36945 -2.24245 0.00000 -35.70418 68.96921
- 10.32766 0.56175 0.00000 -21.17088 14.72730 0.00000
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- 6 290.00000 -47.11236
- -43.45351 52.91111 -101.86205 -75.54419 0.00000 0.00000
- -7.06675 17.58801 -1.96083 0.00000 -27.99806 96.82841
- 9.71261 -0.39591 0.00000 -3.15065 5.47383 0.00000
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- i 12
- i 12 nupa(0,i) 4
- i 12 nupa(0,i) 4
- i 12 nupa(0,i) 4
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- i 2 nupa(0,i) 4
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- i 7
- i 7 nupa(0,i) 4
- i 24 nupa(0,i) 4
- i 24 nupa(0,i) 4
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- i 28 nupa(0,i) 4
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- i 25 nupa(0,i) 4
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- i 54 nupa(0,i) 4
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- i 62 nupa(0,i) 4
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- i 62 nupa(0,i) 0
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- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
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- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
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- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
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- i 62 nupa(0,i) 0
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- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
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- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
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- i 62 nupa(0,i) 0
+ REMD gather times= 124.101562500000 0.000000000000000E+000
+ REMD writing rst time= 7.812500000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.66667 12
-ACC 2 260.00000 0.91667 12
-ACC 3 270.00000 0.50000 12
-ACC 4 280.00000 0.66667 12
-ACC 5 290.00000 0.66667 12
-ACC 6 300.00000 0.50000 12
-ACC 7 310.00000 0.41667 12
-ACC 8 320.00000 0.58333 12
-ACC 9 330.00000 0.83333 12
-ACC 10 340.00000 0.66667 12
-ACC 11 350.00000 0.83333 12
-ACC 12 360.00000 0.75000 12
-ACC 13 370.00000 0.83333 12
-ACC 14 380.00000 0.83333 12
-ACC 15 390.00000 0.75000 12
+ACC 1 250.00000 0.16667 6
+ACC 2 260.00000 0.16667 6
+ACC 3 270.00000 0.66667 6
+ACC 4 280.00000 0.83333 6
+ACC 5 290.00000 0.83333 6
+ACC 6 300.00000 0.83333 6
+ACC 7 310.00000 0.66667 6
+ACC 8 320.00000 0.66667 6
+ACC 9 330.00000 0.66667 6
+ACC 10 340.00000 0.50000 6
+ACC 11 350.00000 1.00000 6
+ACC 12 360.00000 0.83333 6
+ACC 13 370.00000 0.83333 6
+ACC 14 380.00000 1.00000 6
+ACC 15 390.00000 1.00000 6
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 11.8835850656472
+ 59.3605813372361 split increased to 2 itime 300687
+ itsplit 1
+ acceleration/energy drift too large 3.03188083380591
+ 20.0776219255604 split increased to 2 itime 302450
+ itsplit 1
+ acceleration/energy drift too large 7.18724375516662
+ 18.8235967892789 split increased to 2 itime 307116
+ itsplit 1
+ acceleration/energy drift too large 5.23440751513935
+ 15.5328261688308 split increased to 2 itime 307978
+ itsplit 1
+ acceleration/energy drift too large 5.18891311133133
+ 11.5486517135082 split increased to 2 itime 309048
+ itsplit 1
Velocities reset to random values, time 61999.80
+ acceleration/energy drift too large 5.94596316829142
+ 15.6697169716881 split increased to 2 itime 310771
+ itsplit 1
+ acceleration/energy drift too large 4.50128909677026
+ 11.7188941428861 split increased to 2 itime 311184
+ itsplit 1
+ acceleration/energy drift too large 2.88727459001362
+ 17.0613881289454 split increased to 2 itime 315121
+ itsplit 1
+ acceleration/energy drift too large 5.99451845301504
+ 14.7446320304424 split increased to 2 itime 316666
+ itsplit 1
+ acceleration/energy drift too large 4.69555790040009
+ 10.2635773873968 split increased to 2 itime 316770
+ itsplit 1
+ acceleration/energy drift too large 5.61109984052246
+ 23.5248838504998 split increased to 2 itime 317009
+ itsplit 1
+ acceleration/energy drift too large 3.97626273882810
+ 10.7050158097533 split increased to 2 itime 318451
+ itsplit 1
+ acceleration/energy drift too large 3.93026888825868
+ 14.4340790296369 split increased to 2 itime 319151
+ itsplit 1
+ acceleration/energy drift too large 3.76885090296648
+ 18.0826927449576 split increased to 2 itime 319805
+ itsplit 1
Velocities reset to random values, time 63999.80
+ acceleration/energy drift too large 4.08803942705843
+ 11.8205873394884 split increased to 2 itime 322007
+ itsplit 1
+ acceleration/energy drift too large 3.92579781793047
+ 15.7690873890693 split increased to 2 itime 323090
+ itsplit 1
+ acceleration/energy drift too large 4.27265135737032
+ 14.1668109960266 split increased to 2 itime 325937
+ itsplit 1
+ acceleration/energy drift too large 5.43768307623320
+ 23.9371557270110 split increased to 2 itime 328670
+ itsplit 1
+ acceleration/energy drift too large 4.21832835656375
+ 31.0777205779123 split increased to 2 itime 328707
+ itsplit 1
+ acceleration/energy drift too large 1.70192975547704
+ 10.4776889889865 split increased to 2 itime 328842
+ itsplit 1
Velocities reset to random values, time 65999.80
+ acceleration/energy drift too large 2.00267703933908
+ 15.3628840282712 split increased to 2 itime 330736
+ itsplit 1
+ acceleration/energy drift too large 1.95149143561907
+ 12.0354335193892 split increased to 2 itime 331015
+ itsplit 1
+ acceleration/energy drift too large 8.50880094431559
+ 36.0291693574321 split increased to 2 itime 331576
+ itsplit 1
+ acceleration/energy drift too large 4.11280909622188
+ 12.6777598090510 split increased to 2 itime 332833
+ itsplit 1
+ acceleration/energy drift too large 2.22760588862768
+ 10.8649737769088 split increased to 2 itime 333353
+ itsplit 1
+ acceleration/energy drift too large 2.49037525269784
+ 14.4140412569917 split increased to 2 itime 333954
+ itsplit 1
+ acceleration/energy drift too large 9.35824594007578
+ 38.9619479321842 split increased to 2 itime 334287
+ itsplit 1
+ acceleration/energy drift too large 3.04840990182969
+ 11.3509207152102 split increased to 2 itime 335521
+ itsplit 1
+ acceleration/energy drift too large 3.61934285190469
+ 25.7081689100085 split increased to 2 itime 336824
+ itsplit 1
+ acceleration/energy drift too large 5.95062799615278
+ 17.9255368522967 split increased to 2 itime 339137
+ itsplit 1
Velocities reset to random values, time 67999.80
+ acceleration/energy drift too large 3.45314811481441
+ 10.0210100363967 split increased to 2 itime 341392
+ itsplit 1
+ acceleration/energy drift too large 1.58845073930669
+ 10.6098090008530 split increased to 2 itime 341393
+ itsplit 1
+ acceleration/energy drift too large 6.21668524740143
+ 14.9376410344947 split increased to 2 itime 344017
+ itsplit 1
+ acceleration/energy drift too large 10.3177225098124
+ 50.2717257267007 split increased to 2 itime 345783
+ itsplit 1
+ acceleration/energy drift too large 6.39059870300033
+ 23.5681868470340 split increased to 2 itime 346085
+ itsplit 1
+ acceleration/energy drift too large 9.20679280045481
+ 37.6232587936596 split increased to 2 itime 347528
+ itsplit 1
+ acceleration/energy drift too large 6.59503915040581
+ 19.6680568385312 split increased to 2 itime 347864
+ itsplit 1
+ acceleration/energy drift too large 2.65626970328201
+ 10.9481060188250 split increased to 2 itime 347865
+ itsplit 1
+ acceleration/energy drift too large 5.49042150473414
+ 12.9021779746950 split increased to 2 itime 348025
+ itsplit 1
Velocities reset to random values, time 69999.80
+ acceleration/energy drift too large 5.97944405569452
+ 20.1039031952161 split increased to 2 itime 351493
+ itsplit 1
+ acceleration/energy drift too large 15.2963949499821
+ 103.353946536942 split increased to 2 itime 352446
+ itsplit 1
+ acceleration/energy drift too large 3.06470587628376
+ 14.3345739538126 split increased to 2 itime 353215
+ itsplit 1
+ acceleration/energy drift too large 5.57433151031143
+ 38.2541405007332 split increased to 2 itime 353228
+ itsplit 1
+ acceleration/energy drift too large 5.39193319947123
+ 12.4747610144976 split increased to 2 itime 355975
+ itsplit 1
+ acceleration/energy drift too large 6.18131488988839
+ 12.9297812066157 split increased to 2 itime 356620
+ itsplit 1
+ acceleration/energy drift too large 6.22923911003962
+ 19.7207711455965 split increased to 2 itime 358243
+ itsplit 1
Velocities reset to random values, time 71999.80
+ acceleration/energy drift too large 3.87235344064219
+ 10.1210735436387 split increased to 2 itime 360556
+ itsplit 1
+ acceleration/energy drift too large 2.86176734731506
+ 23.9901172813311 split increased to 2 itime 361159
+ itsplit 1
+ acceleration/energy drift too large 2.99764827998036
+ 11.5689534933833 split increased to 2 itime 362896
+ itsplit 1
+ acceleration/energy drift too large 5.58999297362174
+ 13.6066182154703 split increased to 2 itime 365252
+ itsplit 1
+ acceleration/energy drift too large 3.97199902684499
+ 22.5436941512342 split increased to 2 itime 365611
+ itsplit 1
+ acceleration/energy drift too large 4.21567840004456
+ 10.6009727213378 split increased to 2 itime 367534
+ itsplit 1
Velocities reset to random values, time 73999.80
+ acceleration/energy drift too large 5.91942291413027
+ 20.7471231299233 split increased to 2 itime 370129
+ itsplit 1
+ acceleration/energy drift too large 6.25563074698015
+ 23.8579054180979 split increased to 2 itime 374181
+ itsplit 1
+ acceleration/energy drift too large 3.84134767331433
+ 12.1971843818663 split increased to 2 itime 374295
+ itsplit 1
+ acceleration/energy drift too large 4.24090764754051
+ 11.2489538446443 split increased to 2 itime 374597
+ itsplit 1
+ acceleration/energy drift too large 5.48727927291931
+ 33.2378616431118 split increased to 2 itime 375491
+ itsplit 1
+ acceleration/energy drift too large 4.14974596991423
+ 21.5975911906477 split increased to 2 itime 376451
+ itsplit 1
+ acceleration/energy drift too large 5.59031435196680
+ 10.2633124685847 split increased to 2 itime 377003
+ itsplit 1
+ acceleration/energy drift too large 3.73198654291689
+ 17.8973424463536 split increased to 2 itime 377712
+ itsplit 1
Velocities reset to random values, time 75999.80
+ acceleration/energy drift too large 10.2393218649492
+ 59.1942278126544 split increased to 2 itime 380872
+ itsplit 1
+ acceleration/energy drift too large 3.20515871787138
+ 15.4418107051870 split increased to 2 itime 381099
+ itsplit 1
+ acceleration/energy drift too large 8.87256116114153
+ 39.4609076906812 split increased to 2 itime 381911
+ itsplit 1
+ acceleration/energy drift too large 3.64874574606788
+ 16.9939705715486 split increased to 2 itime 382370
+ itsplit 1
+ acceleration/energy drift too large 6.79420380742341
+ 29.8186737799615 split increased to 2 itime 382471
+ itsplit 1
+ acceleration/energy drift too large 10.3675808868022
+ 52.2640308590989 split increased to 2 itime 385042
+ itsplit 1
+ acceleration/energy drift too large 5.48088579585186
+ 10.0756626819146 split increased to 2 itime 385578
+ itsplit 1
+ acceleration/energy drift too large 2.09137444106022
+ 13.4934710508630 split increased to 2 itime 388224
+ itsplit 1
+ acceleration/energy drift too large 8.44874727981708
+ 31.8804504890599 split increased to 2 itime 389246
+ itsplit 1
Velocities reset to random values, time 77999.80
+ acceleration/energy drift too large 5.23778880725004
+ 21.7315411929465 split increased to 2 itime 390309
+ itsplit 1
+ acceleration/energy drift too large 5.31767249130026
+ 11.6382724895183 split increased to 2 itime 393673
+ itsplit 1
+ acceleration/energy drift too large 4.35515625559030
+ 13.2041317374769 split increased to 2 itime 393899
+ itsplit 1
+ acceleration/energy drift too large 3.00916457256979
+ 19.9929199155991 split increased to 2 itime 395128
+ itsplit 1
+ acceleration/energy drift too large 7.18287904236072
+ 17.2442328139823 split increased to 2 itime 395629
+ itsplit 1
+ acceleration/energy drift too large 4.95402334956287
+ 10.5139037712410 split increased to 2 itime 396033
+ itsplit 1
+ acceleration/energy drift too large 8.65499609457530
+ 27.8476204575101 split increased to 2 itime 396532
+ itsplit 1
+ acceleration/energy drift too large 6.36182556517703
+ 21.8885867397166 split increased to 2 itime 396890
+ itsplit 1
+ acceleration/energy drift too large 2.86024237243479
+ 15.7876634364277 split increased to 4 itime 396890
+ itsplit 1
+ acceleration/energy drift too large 5.13634510980324
+ 18.5477778744243 split increased to 2 itime 397527
+ itsplit 1
Velocities reset to random values, time 79999.80
REMD synchro at 400000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 197.652343750000 0.000000000000000E+000
- REMD writing rst time= 7.812500000000000E-003
+ REMD gather times= 165.867187500000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 300.00000 -38.62608
- -38.67835 44.28504 -90.73411 -61.36054 0.00000 0.00000
- 0.92612 17.05701 -3.82509 0.00000 -30.59135 82.91054
- 9.51471 -1.06012 0.00000 -12.86710 13.56495 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 300.00000 -43.43114
- -43.70403 38.41446 -74.37464 -50.87258 0.00000 0.00000
- -1.73977 16.23784 -2.86599 0.00000 -33.07841 107.89326
- 9.13695 -0.43171 0.00000 -25.79158 9.88770 0.00000
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- 3 260.00000 -47.64536
- -43.46106 40.23943 -64.40359 -49.28655 0.00000 0.00000
- 4.63241 12.08536 1.03999 0.00000 -28.87039 50.85919
- 7.92177 -3.33781 0.00000 -18.28626 13.98324 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 290.00000 -49.72633
- -42.83837 40.35798 -75.51991 -53.95989 0.00000 0.00000
- -1.77645 15.69966 -2.99433 0.00000 -34.44552 83.72577
- 8.11537 -1.41560 0.00000 -17.99942 12.12128 0.00000
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- 5 260.00000 -58.81959
- -40.40518 51.25752 -104.54795 -75.70419 0.00000 0.00000
- -1.44777 18.19165 -5.73587 0.00000 -29.12058 71.77035
- 8.72156 0.56474 0.00000 -12.19667 8.71275 0.00000
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- 6 290.00000 -38.68530
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- 0.55463 12.00702 -2.27746 0.00000 -29.27407 68.22722
- 5.96409 -0.49392 0.00000 -14.87064 19.28695 0.00000
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- 7 250.00000 -62.40208
- -35.60208 83.87039 -155.06599 -134.58876 0.00000 0.00000
- 4.56108 15.67220 1.17892 0.00000 -31.03791 64.96344
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- 0.11253 11.73145 -3.39821 0.00000 -28.52167 63.83211
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- i 40 nupa(0,i) 4
- i 62 nupa(0,i) 4
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
- i 62 nupa(0,i) 0
NREP 16
-ACC 1 250.00000 0.56250 16
-ACC 2 260.00000 0.81250 16
-ACC 3 270.00000 0.50000 16
-ACC 4 280.00000 0.56250 16
-ACC 5 290.00000 0.56250 16
-ACC 6 300.00000 0.43750 16
-ACC 7 310.00000 0.43750 16
-ACC 8 320.00000 0.56250 16
-ACC 9 330.00000 0.75000 16
-ACC 10 340.00000 0.75000 16
-ACC 11 350.00000 0.87500 16
-ACC 12 360.00000 0.68750 16
-ACC 13 370.00000 0.87500 16
-ACC 14 380.00000 0.81250 16
-ACC 15 390.00000 0.81250 16
+ACC 1 250.00000 0.25000 8
+ACC 2 260.00000 0.25000 8
+ACC 3 270.00000 0.62500 8
+ACC 4 280.00000 0.75000 8
+ACC 5 290.00000 0.75000 8
+ACC 6 300.00000 0.87500 8
+ACC 7 310.00000 0.62500 8
+ACC 8 320.00000 0.62500 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 0.75000 8
+ACC 13 370.00000 0.62500 8
+ACC 14 380.00000 1.00000 8
+ACC 15 390.00000 0.87500 8
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 4.08131104433865
+ 28.1214069943210 split increased to 2 itime 400520
+ itsplit 1
+ acceleration/energy drift too large 2.68546289740008
+ 19.2504803511104 split increased to 2 itime 401559
+ itsplit 1
+ acceleration/energy drift too large 3.65092498874972
+ 12.7372514704889 split increased to 2 itime 402250
+ itsplit 1
+ acceleration/energy drift too large 3.69529495445388
+ 10.5592900051384 split increased to 2 itime 402558
+ itsplit 1
+ acceleration/energy drift too large 8.58321631406168
+ 35.5301679067614 split increased to 2 itime 403454
+ itsplit 1
+ acceleration/energy drift too large 5.89506313455245
+ 22.5097543780549 split increased to 2 itime 404329
+ itsplit 1
+ acceleration/energy drift too large 2.42166556921768
+ 10.2095056219588 split increased to 2 itime 405408
+ itsplit 1
+ acceleration/energy drift too large 5.82335807818702
+ 10.8549644336888 split increased to 2 itime 406497
+ itsplit 1
+ acceleration/energy drift too large 6.09315136008160
+ 16.0551397541081 split increased to 2 itime 406736
+ itsplit 1
+ acceleration/energy drift too large 6.10829318400511
+ 30.0463360999633 split increased to 2 itime 407121
+ itsplit 1
+ acceleration/energy drift too large 6.79774409551392
+ 26.7507801989400 split increased to 2 itime 409603
+ itsplit 1
+ acceleration/energy drift too large 4.63909560024811
+ 11.1537360813933 split increased to 2 itime 409648
+ itsplit 1
Velocities reset to random values, time 81999.80
+ acceleration/energy drift too large 3.44189022432154
+ 21.7710428922571 split increased to 2 itime 413946
+ itsplit 1
+ acceleration/energy drift too large 5.10165621132056
+ 12.5489215229761 split increased to 2 itime 413975
+ itsplit 1
+ acceleration/energy drift too large 3.68775356786942
+ 15.0518447274982 split increased to 2 itime 413976
+ itsplit 1
+ acceleration/energy drift too large 5.73712258860992
+ 28.4695493296148 split increased to 2 itime 414140
+ itsplit 1
+ acceleration/energy drift too large 5.57709538150628
+ 11.9589836077116 split increased to 2 itime 414583
+ itsplit 1
+ acceleration/energy drift too large 2.39252674362135
+ 17.6382499065707 split increased to 2 itime 416651
+ itsplit 1
+ acceleration/energy drift too large 4.63784037850490
+ 16.1308152674910 split increased to 2 itime 416711
+ itsplit 1
+ acceleration/energy drift too large 2.66129801062715
+ 10.0309315599572 split increased to 2 itime 419592
+ itsplit 1
+ acceleration/energy drift too large 2.77020354478237
+ 10.2650644471345 split increased to 2 itime 419919
+ itsplit 1
Velocities reset to random values, time 83999.80
+ acceleration/energy drift too large 2.97696674649760
+ 17.7250677071281 split increased to 2 itime 421250
+ itsplit 1
+ acceleration/energy drift too large 2.96875111277707
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+ itsplit 1
+ acceleration/energy drift too large 4.68122032429797
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+ itsplit 1
+ acceleration/energy drift too large 2.26424666114932
+ 13.0007141827916 split increased to 2 itime 424789
+ itsplit 1
+ acceleration/energy drift too large 4.67513722974459
+ 12.0557143057046 split increased to 2 itime 425202
+ itsplit 1
+ acceleration/energy drift too large 2.71592608059469
+ 12.2888955798954 split increased to 2 itime 427298
+ itsplit 1
+ acceleration/energy drift too large 10.1089063652153
+ 46.1714055530536 split increased to 2 itime 427584
+ itsplit 1
+ acceleration/energy drift too large 5.14945938779930
+ 20.2003085866792 split increased to 2 itime 429063
+ itsplit 1
Velocities reset to random values, time 85999.80
+ acceleration/energy drift too large 2.89783185551242
+ 23.2076019551570 split increased to 2 itime 431683
+ itsplit 1
+ acceleration/energy drift too large 5.65681766975093
+ 20.2744130535160 split increased to 2 itime 432934
+ itsplit 1
+ acceleration/energy drift too large 4.42669842749397
+ 11.0745023704507 split increased to 2 itime 433314
+ itsplit 1
+ acceleration/energy drift too large 2.64300034012740
+ 19.7197273095589 split increased to 2 itime 433909
+ itsplit 1
+ acceleration/energy drift too large 5.27669373346948
+ 17.2535025548032 split increased to 2 itime 434027
+ itsplit 1
+ acceleration/energy drift too large 4.19082813980399
+ 11.3353741850572 split increased to 2 itime 434266
+ itsplit 1
+ acceleration/energy drift too large 3.83123080852383
+ 22.5494514024701 split increased to 2 itime 434268
+ itsplit 1
+ acceleration/energy drift too large 13.3843247843890
+ 97.0198699757399 split increased to 2 itime 437216
+ itsplit 1
+ acceleration/energy drift too large 3.21453272257655
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+ itsplit 1
+ acceleration/energy drift too large 5.58309206386641
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+ itsplit 1
+ acceleration/energy drift too large 4.08927457417570
+ 18.8614037483303 split increased to 2 itime 439344
+ itsplit 1
Velocities reset to random values, time 87999.80
+ acceleration/energy drift too large 2.84092081062721
+ 18.2818596292938 split increased to 2 itime 440902
+ itsplit 1
+ acceleration/energy drift too large 7.61378505729166
+ 27.9273058029887 split increased to 2 itime 441207
+ itsplit 1
+ acceleration/energy drift too large 6.71741245272129
+ 18.3666169032081 split increased to 2 itime 441498
+ itsplit 1
+ acceleration/energy drift too large 2.09797310899579
+ 15.8538736910526 split increased to 2 itime 441964
+ itsplit 1
+ acceleration/energy drift too large 4.79259265862290
+ 23.8624282961871 split increased to 2 itime 443290
+ itsplit 1
+ acceleration/energy drift too large 9.61283488733788
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+ itsplit 1
+ acceleration/energy drift too large 5.80010767319744
+ 11.6594933889414 split increased to 2 itime 446677
+ itsplit 1
+ acceleration/energy drift too large 5.54363461747517
+ 11.3470711278185 split increased to 2 itime 447740
+ itsplit 1
Velocities reset to random values, time 89999.80
+ acceleration/energy drift too large 2.19411944625419
+ 10.5867598635033 split increased to 2 itime 453246
+ itsplit 1
+ acceleration/energy drift too large 5.24153589803471
+ 13.1606676254627 split increased to 2 itime 453846
+ itsplit 1
+ acceleration/energy drift too large 3.53813905744832
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+ itsplit 1
+ acceleration/energy drift too large 3.48911372254137
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+ itsplit 1
+ acceleration/energy drift too large 10.4056972241836
+ 57.9255616918442 split increased to 2 itime 455339
+ itsplit 1
+ acceleration/energy drift too large 5.90589318946003
+ 15.6300978326363 split increased to 2 itime 456330
+ itsplit 1
+ acceleration/energy drift too large 4.45985492448762
+ 11.9203321288071 split increased to 2 itime 456530
+ itsplit 1
+ acceleration/energy drift too large 4.26928155884929
+ 12.0138039899545 split increased to 2 itime 456841
+ itsplit 1
+ acceleration/energy drift too large 4.68747752629654
+ 16.6195962770648 split increased to 2 itime 458999
+ itsplit 1
+ acceleration/energy drift too large 5.28483581931999
+ 20.3142444413269 split increased to 2 itime 459546
+ itsplit 1
+ acceleration/energy drift too large 6.21508537208734
+ 40.3172032563645 split increased to 2 itime 459736
+ itsplit 1
Velocities reset to random values, time 91999.80
+ acceleration/energy drift too large 2.04425009165896
+ 15.4407702813567 split increased to 2 itime 460271
+ itsplit 1
+ acceleration/energy drift too large 8.72646906074623
+ 31.0150046007286 split increased to 2 itime 462796
+ itsplit 1
+ acceleration/energy drift too large 3.76270007579637
+ 13.7473479513912 split increased to 2 itime 465030
+ itsplit 1
+ acceleration/energy drift too large 5.81215140118286
+ 16.9247933799676 split increased to 2 itime 465151
+ itsplit 1
+ acceleration/energy drift too large 2.16165827062120
+ 11.8896945460193 split increased to 2 itime 466342
+ itsplit 1
+ acceleration/energy drift too large 2.44206101459086
+ 13.9903850053909 split increased to 2 itime 466870
+ itsplit 1
+ acceleration/energy drift too large 4.02120415915202
+ 21.6859134970394 split increased to 2 itime 467898
+ itsplit 1
+ acceleration/energy drift too large 3.87168348522190
+ 16.4798814083216 split increased to 2 itime 467943
+ itsplit 1
+ acceleration/energy drift too large 3.01339281786167
+ 10.6156224334280 split increased to 2 itime 468434
+ itsplit 1
+ acceleration/energy drift too large 4.94584161337681
+ 12.7515244987281 split increased to 2 itime 468441
+ itsplit 1
+ acceleration/energy drift too large 9.37809517237604
+ 33.0826214426526 split increased to 2 itime 468589
+ itsplit 1
+ acceleration/energy drift too large 3.01413489471433
+ 24.9640039243721 split increased to 2 itime 469009
+ itsplit 1
Velocities reset to random values, time 93999.80
+ acceleration/energy drift too large 10.3896166341715
+ 53.8415749834004 split increased to 2 itime 471685
+ itsplit 1
+ acceleration/energy drift too large 4.45448289851289
+ 10.8729787504265 split increased to 2 itime 471820
+ itsplit 1
+ acceleration/energy drift too large 2.25622477190417
+ 15.5567641243196 split increased to 2 itime 472338
+ itsplit 1
+ acceleration/energy drift too large 6.92195296793394
+ 23.5797596205209 split increased to 2 itime 472831
+ itsplit 1
+ acceleration/energy drift too large 5.59436721052518
+ 17.6959900514576 split increased to 2 itime 472991
+ itsplit 1
+ acceleration/energy drift too large 2.78698486538341
+ 12.7112384526543 split increased to 2 itime 475631
+ itsplit 1
+ acceleration/energy drift too large 5.57423946814562
+ 14.2960297707255 split increased to 2 itime 475870
+ itsplit 1
+ acceleration/energy drift too large 4.72454624800943
+ 10.3231887148999 split increased to 2 itime 479609
+ itsplit 1
+ acceleration/energy drift too large 7.16693288846281
+ 23.4992816951361 split increased to 2 itime 479896
+ itsplit 1
Velocities reset to random values, time 95999.80
+ acceleration/energy drift too large 9.58994641667122
+ 40.7844280188477 split increased to 2 itime 480049
+ itsplit 1
+ acceleration/energy drift too large 2.06188903875319
+ 12.2895571958580 split increased to 2 itime 480050
+ itsplit 1
+ acceleration/energy drift too large 7.49742729929865
+ 25.9150998948367 split increased to 2 itime 480670
+ itsplit 1
+ acceleration/energy drift too large 4.39415164043224
+ 14.1851658298882 split increased to 2 itime 480921
+ itsplit 1
+ acceleration/energy drift too large 3.92127864719573
+ 10.5919582119646 split increased to 2 itime 481710
+ itsplit 1
+ acceleration/energy drift too large 5.37594934608175
+ 10.4078903723203 split increased to 2 itime 484531
+ itsplit 1
+ acceleration/energy drift too large 2.69899722065388
+ 12.4817540714063 split increased to 2 itime 485014
+ itsplit 1
+ acceleration/energy drift too large 3.23076363681653
+ 14.4085071140903 split increased to 2 itime 485430
+ itsplit 1
+ acceleration/energy drift too large 3.59014128046676
+ 10.4310076618583 split increased to 2 itime 485633
+ itsplit 1
+ acceleration/energy drift too large 9.52306636646957
+ 45.1706982129731 split increased to 2 itime 485752
+ itsplit 1
+ acceleration/energy drift too large 4.32984886380681
+ 21.5592146709994 split increased to 2 itime 486544
+ itsplit 1
Velocities reset to random values, time 97999.80
+ acceleration/energy drift too large 6.99897096133961
+ 22.3465353698062 split increased to 2 itime 490836
+ itsplit 1
+ acceleration/energy drift too large 6.08294740363342
+ 23.8878793681183 split increased to 2 itime 494465
+ itsplit 1
+ acceleration/energy drift too large 5.40740415215286
+ 22.0534182303298 split increased to 2 itime 495178
+ itsplit 1
+ acceleration/energy drift too large 6.51972053879967
+ 13.4453918384358 split increased to 2 itime 498272
+ itsplit 1
+ acceleration/energy drift too large 1.93706319042993
+ 10.3690093699879 split increased to 2 itime 498903
+ itsplit 1
Velocities reset to random values, time 99999.80
REMD synchro at 500000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 247.175781250000 0.000000000000000E+000
+ REMD gather times= 206.769531250000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 290.00000 -45.65450
- -39.61436 42.44501 -79.05596 -55.38834 0.00000 0.00000
- -1.18296 17.11159 -2.73197 0.00000 -35.02997 73.41994
- 7.62385 0.95737 0.00000 -28.19635 9.57514 0.00000
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- 2 300.00000 -45.87823
- -41.34209 30.43278 -44.48867 -27.31769 0.00000 0.00000
- 6.17848 8.64097 1.53301 0.00000 -31.08053 71.06220
- 4.17708 -1.25596 0.00000 -30.26254 9.48051 0.00000
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- -3.84534 18.39027 -4.46766 0.00000 -32.82579 95.40916
- 10.06457 1.54326 0.00000 -10.80607 11.96092 0.00000
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- -38.33367 53.31645 -101.39386 -79.43448 0.00000 0.00000
- -2.09652 14.45930 -2.06803 0.00000 -33.03720 68.09851
- 8.46086 0.85746 0.00000 -21.02429 15.04728 0.00000
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- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
- i 46 nupa(0,i) 0
NREP 16
-ACC 1 250.00000 0.60000 20
-ACC 2 260.00000 0.80000 20
-ACC 3 270.00000 0.50000 20
-ACC 4 280.00000 0.45000 20
-ACC 5 290.00000 0.50000 20
-ACC 6 300.00000 0.55000 20
-ACC 7 310.00000 0.40000 20
-ACC 8 320.00000 0.60000 20
-ACC 9 330.00000 0.70000 20
-ACC 10 340.00000 0.70000 20
-ACC 11 350.00000 0.90000 20
-ACC 12 360.00000 0.75000 20
-ACC 13 370.00000 0.90000 20
-ACC 14 380.00000 0.80000 20
-ACC 15 390.00000 0.75000 20
+ACC 1 250.00000 0.30000 10
+ACC 2 260.00000 0.20000 10
+ACC 3 270.00000 0.60000 10
+ACC 4 280.00000 0.80000 10
+ACC 5 290.00000 0.70000 10
+ACC 6 300.00000 0.90000 10
+ACC 7 310.00000 0.60000 10
+ACC 8 320.00000 0.50000 10
+ACC 9 330.00000 0.80000 10
+ACC 10 340.00000 0.70000 10
+ACC 11 350.00000 0.80000 10
+ACC 12 360.00000 0.80000 10
+ACC 13 370.00000 0.60000 10
+ACC 14 380.00000 1.00000 10
+ACC 15 390.00000 0.90000 10
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 2.73779437149400
+ 13.7042452529319 split increased to 2 itime 502437
+ itsplit 1
+ acceleration/energy drift too large 8.92676375386783
+ 34.3730580914860 split increased to 2 itime 505769
+ itsplit 1
+ acceleration/energy drift too large 3.17870217561276
+ 13.2574384589638 split increased to 2 itime 506721
+ itsplit 1
+ acceleration/energy drift too large 5.45352126749485
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+ itsplit 1
+ acceleration/energy drift too large 4.77983446875819
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+ itsplit 1
+ acceleration/energy drift too large 5.22337562803196
+ 15.4898404810955 split increased to 2 itime 509048
+ itsplit 1
+ acceleration/energy drift too large 5.73452479788637
+ 13.9017423021263 split increased to 2 itime 509216
+ itsplit 1
+ acceleration/energy drift too large 3.01895127368496
+ 10.7312036900092 split increased to 2 itime 509794
+ itsplit 1
Velocities reset to random values, time 101999.80
+ acceleration/energy drift too large 4.24098171167066
+ 13.8707299083046 split increased to 2 itime 510270
+ itsplit 1
+ acceleration/energy drift too large 3.58514130334633
+ 13.5889827814111 split increased to 2 itime 510532
+ itsplit 1
+ acceleration/energy drift too large 4.61878397799056
+ 24.8229884465746 split increased to 2 itime 511343
+ itsplit 1
+ acceleration/energy drift too large 13.2303902550074
+ 81.6156018691102 split increased to 2 itime 511988
+ itsplit 1
+ acceleration/energy drift too large 3.94365997870155
+ 13.7675694047874 split increased to 2 itime 512122
+ itsplit 1
+ acceleration/energy drift too large 10.5156904941394
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+ itsplit 1
+ acceleration/energy drift too large 6.18409968291872
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+ itsplit 1
+ acceleration/energy drift too large 2.68090931151968
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+ itsplit 1
+ acceleration/energy drift too large 4.80604846241625
+ 14.0350195957669 split increased to 2 itime 515611
+ itsplit 1
+ acceleration/energy drift too large 4.66509978160827
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+ itsplit 1
+ acceleration/energy drift too large 4.59552571661929
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+ itsplit 1
+ acceleration/energy drift too large 8.09975270056622
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+ itsplit 1
+ acceleration/energy drift too large 10.3978015559707
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+ itsplit 1
+ acceleration/energy drift too large 7.09341611400089
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+ itsplit 1
Velocities reset to random values, time 103999.80
+ acceleration/energy drift too large 2.39647937906399
+ 14.8000252997061 split increased to 2 itime 520034
+ itsplit 1
+ acceleration/energy drift too large 4.13324535479762
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+ itsplit 1
+ acceleration/energy drift too large 4.29368500932871
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+ itsplit 1
+ acceleration/energy drift too large 3.40288322546732
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+ itsplit 1
+ acceleration/energy drift too large 5.86127208064540
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+ itsplit 1
+ acceleration/energy drift too large 6.48003821181801
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+ itsplit 1
+ acceleration/energy drift too large 4.26770150397311
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+ itsplit 1
+ acceleration/energy drift too large 3.57543545320117
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+ itsplit 1
+ acceleration/energy drift too large 2.15091910476234
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+ itsplit 1
+ acceleration/energy drift too large 2.92315785523942
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+ itsplit 1
+ acceleration/energy drift too large 2.86526795238280
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+ itsplit 1
+ acceleration/energy drift too large 4.27820140216715
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+ itsplit 1
+ acceleration/energy drift too large 0.973987471568014
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+ itsplit 1
+ acceleration/energy drift too large 3.47307217571836
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+ itsplit 1
+ acceleration/energy drift too large 3.02448643736156
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+ itsplit 1
+ acceleration/energy drift too large 2.77223477219073
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+ itsplit 1
+ acceleration/energy drift too large 6.02273308155385
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+ itsplit 1
+ acceleration/energy drift too large 4.33031213551804
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+ itsplit 1
+ acceleration/energy drift too large 2.89987660969666
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+ itsplit 1
+ acceleration/energy drift too large 5.52372885536780
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+ itsplit 1
Velocities reset to random values, time 105999.80
+ acceleration/energy drift too large 3.70275636200919
+ 13.4710861934146 split increased to 2 itime 530474
+ itsplit 1
+ acceleration/energy drift too large 2.41571166696613
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+ itsplit 1
+ acceleration/energy drift too large 2.68349680397989
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+ itsplit 1
+ acceleration/energy drift too large 8.77758438657475
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+ itsplit 1
+ acceleration/energy drift too large 6.89339877829263
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+ itsplit 1
+ acceleration/energy drift too large 3.27003317336367
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+ itsplit 1
+ acceleration/energy drift too large 3.21117952990719
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+ itsplit 1
+ acceleration/energy drift too large 4.11978610302706
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+ itsplit 1
+ acceleration/energy drift too large 4.67166826625491
+ 14.8946478841010 split increased to 2 itime 536759
+ itsplit 1
+ acceleration/energy drift too large 5.58771635661948
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+ itsplit 1
+ acceleration/energy drift too large 5.67939528348656
+ 14.7626563059495 split increased to 2 itime 538922
+ itsplit 1
+ acceleration/energy drift too large 3.67716290810597
+ 10.4469947285147 split increased to 2 itime 539096
+ itsplit 1
Velocities reset to random values, time 107999.80
+ acceleration/energy drift too large 5.98249217089775
+ 16.2681936870645 split increased to 2 itime 540086
+ itsplit 1
+ acceleration/energy drift too large 4.77919757657508
+ 20.8551686810403 split increased to 2 itime 540115
+ itsplit 1
+ acceleration/energy drift too large 2.32227318681514
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+ itsplit 1
+ acceleration/energy drift too large 9.07865693339212
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+ itsplit 1
+ acceleration/energy drift too large 4.47200704294252
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+ itsplit 1
+ acceleration/energy drift too large 6.28151566451018
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+ itsplit 1
+ acceleration/energy drift too large 5.24540037412473
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+ itsplit 1
+ acceleration/energy drift too large 2.96884080837995
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+ itsplit 1
+ acceleration/energy drift too large 3.55964969473170
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+ itsplit 1
+ acceleration/energy drift too large 7.22762546435958
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+ itsplit 1
+ acceleration/energy drift too large 4.73231833786203
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+ itsplit 1
+ acceleration/energy drift too large 7.18463896191423
+ 22.9634768465345 split increased to 2 itime 548340
+ itsplit 1
+ acceleration/energy drift too large 8.32539664982766
+ 31.3709421649855 split increased to 2 itime 548949
+ itsplit 1
Velocities reset to random values, time 109999.80
+ acceleration/energy drift too large 2.26466889492993
+ 14.7346518116248 split increased to 2 itime 550130
+ itsplit 1
+ acceleration/energy drift too large 2.17718572580954
+ 10.7152320023957 split increased to 2 itime 550305
+ itsplit 1
+ acceleration/energy drift too large 5.66823796957432
+ 24.1623378667029 split increased to 2 itime 552142
+ itsplit 1
+ acceleration/energy drift too large 4.72338143136115
+ 18.0162489470414 split increased to 2 itime 555455
+ itsplit 1
+ acceleration/energy drift too large 1.21814115993528
+ 10.6557817486501 split increased to 2 itime 555456
+ itsplit 1
+ acceleration/energy drift too large 4.71873874217820
+ 12.3045997542898 split increased to 2 itime 556735
+ itsplit 1
+ acceleration/energy drift too large 2.81864181280901
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+ itsplit 1
+ acceleration/energy drift too large 5.38880875585498
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+ itsplit 1
+ acceleration/energy drift too large 5.25018694787945
+ 16.1244969217503 split increased to 2 itime 558825
+ itsplit 1
+ acceleration/energy drift too large 3.51199583606620
+ 22.0186433413395 split increased to 2 itime 559533
+ itsplit 1
Velocities reset to random values, time 111999.80
+ acceleration/energy drift too large 4.77525032659885
+ 17.3570393117425 split increased to 2 itime 560152
+ itsplit 1
+ acceleration/energy drift too large 4.52364989727569
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+ itsplit 1
+ acceleration/energy drift too large 3.82043543989368
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+ itsplit 1
+ acceleration/energy drift too large 7.07007806179116
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+ itsplit 1
+ acceleration/energy drift too large 5.07201300847438
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+ itsplit 1
+ acceleration/energy drift too large 9.41746917352430
+ 42.4261388221302 split increased to 2 itime 561044
+ itsplit 1
+ acceleration/energy drift too large 2.45719993108579
+ 18.2177606644448 split increased to 2 itime 561045
+ itsplit 1
+ acceleration/energy drift too large 4.11245820046070
+ 15.0806991924647 split increased to 2 itime 562198
+ itsplit 1
+ acceleration/energy drift too large 4.38648055271156
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+ itsplit 1
+ acceleration/energy drift too large 4.56956996152755
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+ itsplit 1
+ acceleration/energy drift too large 5.68343818585799
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+ itsplit 1
+ acceleration/energy drift too large 4.53254443278119
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+ itsplit 1
+ acceleration/energy drift too large 4.65429783387595
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+ itsplit 1
+ acceleration/energy drift too large 5.39440195026612
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+ itsplit 1
+ acceleration/energy drift too large 10.6183688712963
+ 43.2355563358334 split increased to 2 itime 566444
+ itsplit 1
+ acceleration/energy drift too large 5.08037841573996
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+ itsplit 1
+ acceleration/energy drift too large 3.45423612561341
+ 23.1607365253115 split increased to 2 itime 567900
+ itsplit 1
+ acceleration/energy drift too large 3.67477965825423
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+ itsplit 1
+ acceleration/energy drift too large 6.92070055837482
+ 13.1209837779539 split increased to 2 itime 568164
+ itsplit 1
+ acceleration/energy drift too large 1.99306230078888
+ 11.1972243208649 split increased to 2 itime 568857
+ itsplit 1
+ acceleration/energy drift too large 2.60812848850784
+ 11.0977367348434 split increased to 2 itime 569587
+ itsplit 1
Velocities reset to random values, time 113999.80
+ acceleration/energy drift too large 6.28172894596124
+ 11.2712082102487 split increased to 2 itime 570005
+ itsplit 1
+ acceleration/energy drift too large 4.13233596187048
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+ itsplit 1
+ acceleration/energy drift too large 5.07142743836596
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+ itsplit 1
+ acceleration/energy drift too large 4.78234998724306
+ 28.3637842214095 split increased to 2 itime 576766
+ itsplit 1
+ acceleration/energy drift too large 7.85647226617631
+ 33.9096284304355 split increased to 2 itime 577827
+ itsplit 1
+ acceleration/energy drift too large 12.1547666968091
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+ itsplit 1
+ acceleration/energy drift too large 5.60545467241018
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+ itsplit 1
+ acceleration/energy drift too large 5.28724211735095
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+ itsplit 1
Velocities reset to random values, time 115999.80
+ acceleration/energy drift too large 4.92922965632018
+ 11.8603665701726 split increased to 2 itime 580181
+ itsplit 1
+ acceleration/energy drift too large 4.46550576324055
+ 21.4281685054746 split increased to 2 itime 580330
+ itsplit 1
+ acceleration/energy drift too large 9.76432722024679
+ 41.8692898231217 split increased to 2 itime 583975
+ itsplit 1
+ acceleration/energy drift too large 6.13619205016591
+ 23.5295855051616 split increased to 2 itime 584053
+ itsplit 1
+ acceleration/energy drift too large 5.18273644482176
+ 10.5043036926326 split increased to 2 itime 584058
+ itsplit 1
+ acceleration/energy drift too large 5.93598969960208
+ 27.4274710032168 split increased to 2 itime 584505
+ itsplit 1
+ acceleration/energy drift too large 5.53944690650803
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+ itsplit 1
+ acceleration/energy drift too large 4.93526147090713
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+ itsplit 1
+ acceleration/energy drift too large 7.49020620161100
+ 11.1566603817866 split increased to 2 itime 586060
+ itsplit 1
+ acceleration/energy drift too large 8.51949685575566
+ 23.9195135922850 split increased to 2 itime 586207
+ itsplit 1
+ acceleration/energy drift too large 6.72631274834742
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+ itsplit 1
+ acceleration/energy drift too large 10.9772059466190
+ 52.3850210891664 split increased to 2 itime 586271
+ itsplit 1
+ acceleration/energy drift too large 3.48170788648421
+ 21.2732599466495 split increased to 2 itime 588402
+ itsplit 1
+ acceleration/energy drift too large 4.66058414765870
+ 25.6568673378139 split increased to 2 itime 589444
+ itsplit 1
+ acceleration/energy drift too large 5.89327729894395
+ 12.2381292016813 split increased to 2 itime 589560
+ itsplit 1
Velocities reset to random values, time 117999.80
+ acceleration/energy drift too large 3.00030800947840
+ 18.9623731678106 split increased to 2 itime 591034
+ itsplit 1
+ acceleration/energy drift too large 4.70606209721646
+ 15.4517098276840 split increased to 2 itime 591331
+ itsplit 1
+ acceleration/energy drift too large 3.27422476910192
+ 12.9785460637501 split increased to 2 itime 591332
+ itsplit 1
+ acceleration/energy drift too large 5.31096362913954
+ 11.8983323477478 split increased to 2 itime 591978
+ itsplit 1
+ acceleration/energy drift too large 4.80816018632338
+ 22.8806385435214 split increased to 2 itime 593075
+ itsplit 1
+ acceleration/energy drift too large 4.94943194016466
+ 28.8570977704755 split increased to 2 itime 598368
+ itsplit 1
+ acceleration/energy drift too large 4.84183126113497
+ 25.7807680143686 split increased to 2 itime 598458
+ itsplit 1
+ acceleration/energy drift too large 7.74343932153576
+ 24.0554717752143 split increased to 2 itime 599415
+ itsplit 1
+ acceleration/energy drift too large 5.97341098091524
+ 48.7993556690080 split increased to 2 itime 599443
+ itsplit 1
+ acceleration/energy drift too large 1.37476309967977
+ 10.2693332351367 split increased to 4 itime 599443
+ itsplit 2
Velocities reset to random values, time 119999.80
REMD synchro at 600000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 296.582031250000 0.000000000000000E+000
+ REMD gather times= 248.367187500000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 290.00000 -52.79866
- -39.52138 39.09293 -78.97124 -57.24348 0.00000 0.00000
- 0.06697 17.02344 -4.53078 0.00000 -32.82975 68.64703
- 7.77136 -0.57503 0.00000 -19.10261 9.10406 0.00000
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- 2 300.00000 -31.45875
- -43.08670 30.66340 -51.04391 -36.38177 0.00000 0.00000
- 5.62541 13.05913 -0.90541 0.00000 -29.20372 101.79913
- 9.70376 -1.67314 0.00000 -32.99175 11.57379 0.00000
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- 3 260.00000 -57.52216
- -41.89219 46.24106 -98.57852 -72.49665 0.00000 0.00000
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- 9.36667 -2.15040 0.00000 5.46554 7.49126 0.00000
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- 4 270.00000 -50.98925
- -40.17379 45.40413 -90.40270 -67.16108 0.00000 0.00000
- 0.51031 16.98392 -3.63660 0.00000 -33.24713 78.46069
- 8.54941 0.08925 0.00000 1.01037 11.69148 0.00000
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- 5 280.00000 -50.08795
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- -6.60166 19.39500 -3.79198 0.00000 -32.17680 94.46046
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- 0.94182 12.76877 0.05346 0.00000 -32.30745 95.37625
- 5.73027 -1.28200 0.00000 -31.39025 8.10847 0.00000
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- 13 280.00000 -45.95224
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- i 7
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NREP 16
-ACC 1 250.00000 0.50000 24
-ACC 2 260.00000 0.75000 24
-ACC 3 270.00000 0.45833 24
-ACC 4 280.00000 0.50000 24
-ACC 5 290.00000 0.50000 24
-ACC 6 300.00000 0.50000 24
-ACC 7 310.00000 0.41667 24
-ACC 8 320.00000 0.58333 24
-ACC 9 330.00000 0.70833 24
-ACC 10 340.00000 0.70833 24
-ACC 11 350.00000 0.87500 24
-ACC 12 360.00000 0.75000 24
-ACC 13 370.00000 0.91667 24
-ACC 14 380.00000 0.79167 24
-ACC 15 390.00000 0.75000 24
+ACC 1 250.00000 0.41667 12
+ACC 2 260.00000 0.16667 12
+ACC 3 270.00000 0.66667 12
+ACC 4 280.00000 0.75000 12
+ACC 5 290.00000 0.66667 12
+ACC 6 300.00000 0.83333 12
+ACC 7 310.00000 0.66667 12
+ACC 8 320.00000 0.50000 12
+ACC 9 330.00000 0.75000 12
+ACC 10 340.00000 0.58333 12
+ACC 11 350.00000 0.83333 12
+ACC 12 360.00000 0.83333 12
+ACC 13 370.00000 0.66667 12
+ACC 14 380.00000 1.00000 12
+ACC 15 390.00000 0.91667 12
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
+ REMD exchange time= 7.812500000000000E-003
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Velocities reset to random values, time 121999.80
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Velocities reset to random values, time 123999.80
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Velocities reset to random values, time 125999.80
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Velocities reset to random values, time 127999.80
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Velocities reset to random values, time 129999.80
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Velocities reset to random values, time 131999.80
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Velocities reset to random values, time 133999.80
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Velocities reset to random values, time 135999.80
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Velocities reset to random values, time 137999.80
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Velocities reset to random values, time 139999.80
REMD synchro at 700000
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+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 346.011718750000 0.000000000000000E+000
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REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
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- Enter exchnge, remd_m 4 nodes 64
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NREP 16
-ACC 1 250.00000 0.46429 28
-ACC 2 260.00000 0.67857 28
-ACC 3 270.00000 0.39286 28
-ACC 4 280.00000 0.57143 28
-ACC 5 290.00000 0.50000 28
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-ACC 14 380.00000 0.78571 28
-ACC 15 390.00000 0.78571 28
+ACC 1 250.00000 0.42857 14
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+ACC 14 380.00000 1.00000 14
+ACC 15 390.00000 0.92857 14
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 8.11720449887750
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+ itsplit 1
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Velocities reset to random values, time 141999.80
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Velocities reset to random values, time 143999.80
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Velocities reset to random values, time 145999.80
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Velocities reset to random values, time 147999.80
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Velocities reset to random values, time 149999.80
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Velocities reset to random values, time 151999.80
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Velocities reset to random values, time 153999.80
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Velocities reset to random values, time 155999.80
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Velocities reset to random values, time 157999.80
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+ acceleration/energy drift too large 7.67277000254915
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Velocities reset to random values, time 159999.80
REMD synchro at 800000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 395.421875000000 0.000000000000000E+000
+ REMD gather times= 330.421875000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- REMD exchange temp,ene
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- Enter exchnge, remd_m 4 nodes 64
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+ REMD writing traj time= 3.906250000000000E-003
NREP 16
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-ACC 2 260.00000 0.62500 32
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-ACC 4 280.00000 0.62500 32
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-ACC 15 390.00000 0.78125 32
+ACC 1 250.00000 0.37500 16
+ACC 2 260.00000 0.31250 16
+ACC 3 270.00000 0.62500 16
+ACC 4 280.00000 0.68750 16
+ACC 5 290.00000 0.75000 16
+ACC 6 300.00000 0.75000 16
+ACC 7 310.00000 0.75000 16
+ACC 8 320.00000 0.56250 16
+ACC 9 330.00000 0.75000 16
+ACC 10 340.00000 0.56250 16
+ACC 11 350.00000 0.75000 16
+ACC 12 360.00000 0.87500 16
+ACC 13 370.00000 0.75000 16
+ACC 14 380.00000 1.00000 16
+ACC 15 390.00000 0.87500 16
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 10.1858531917160
+ 49.9919055433977 split increased to 2 itime 800546
+ itsplit 1
+ acceleration/energy drift too large 6.61474356672286
+ 18.3511876009471 split increased to 2 itime 802527
+ itsplit 1
+ acceleration/energy drift too large 5.21083478084351
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+ itsplit 1
+ acceleration/energy drift too large 4.36692923036785
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+ itsplit 1
+ acceleration/energy drift too large 4.79987247340460
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+ itsplit 1
+ acceleration/energy drift too large 3.30152052270426
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+ itsplit 1
+ acceleration/energy drift too large 4.00801745839127
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+ itsplit 1
+ acceleration/energy drift too large 5.21173836606324
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+ itsplit 1
+ acceleration/energy drift too large 2.76797011334551
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+ itsplit 1
+ acceleration/energy drift too large 11.0079970507706
+ 52.8200178425537 split increased to 2 itime 808820
+ itsplit 1
Velocities reset to random values, time 161999.80
+ acceleration/energy drift too large 3.35046415160692
+ 10.4383116816673 split increased to 2 itime 811809
+ itsplit 1
+ acceleration/energy drift too large 4.55862164829432
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+ itsplit 1
+ acceleration/energy drift too large 6.27634706559778
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+ itsplit 1
+ acceleration/energy drift too large 3.83550076493065
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+ itsplit 1
+ acceleration/energy drift too large 4.61436679818368
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+ itsplit 1
+ acceleration/energy drift too large 6.39564402444074
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+ itsplit 1
+ acceleration/energy drift too large 4.10887449328207
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+ itsplit 1
+ acceleration/energy drift too large 11.7745541114932
+ 72.0105161904506 split increased to 2 itime 815631
+ itsplit 1
+ acceleration/energy drift too large 2.28214975501604
+ 11.8708049838113 split increased to 4 itime 815631
+ itsplit 2
+ acceleration/energy drift too large 4.75834098985964
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+ itsplit 1
+ acceleration/energy drift too large 6.44938426589426
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+ itsplit 1
+ acceleration/energy drift too large 3.72090282647722
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+ itsplit 1
+ acceleration/energy drift too large 4.80507441603727
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+ itsplit 1
+ acceleration/energy drift too large 5.59374898201894
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+ itsplit 1
+ acceleration/energy drift too large 4.29296785944024
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+ itsplit 1
+ acceleration/energy drift too large 3.84651600551193
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+ itsplit 1
+ acceleration/energy drift too large 2.22360495738591
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+ itsplit 1
+ acceleration/energy drift too large 5.16983473584117
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+ itsplit 1
Velocities reset to random values, time 163999.80
+ acceleration/energy drift too large 8.97951013222568
+ 14.8450933627680 split increased to 2 itime 821347
+ itsplit 1
+ acceleration/energy drift too large 10.7281184582967
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+ itsplit 1
+ acceleration/energy drift too large 4.51341949115924
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+ itsplit 1
+ acceleration/energy drift too large 5.52141665366594
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+ itsplit 1
+ acceleration/energy drift too large 4.42315563535048
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+ itsplit 1
+ acceleration/energy drift too large 4.43118357066480
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+ itsplit 1
+ acceleration/energy drift too large 4.45232538918048
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+ itsplit 1
+ acceleration/energy drift too large 4.31179799890165
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+ itsplit 1
+ acceleration/energy drift too large 16.1231050188181
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+ acceleration/energy drift too large 5.06534911294876
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+ itsplit 1
+ acceleration/energy drift too large 6.66773689953335
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+ itsplit 1
+ acceleration/energy drift too large 4.69846345548895
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+ itsplit 1
Velocities reset to random values, time 165999.80
+ acceleration/energy drift too large 9.10020872936095
+ 36.8845664715708 split increased to 2 itime 833523
+ itsplit 1
+ acceleration/energy drift too large 2.10529538187782
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+ itsplit 1
+ acceleration/energy drift too large 5.10179818315932
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+ acceleration/energy drift too large 4.10983826305805
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+ acceleration/energy drift too large 5.15978255256110
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+ acceleration/energy drift too large 5.80631599840364
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+ itsplit 1
+ acceleration/energy drift too large 3.76238538502701
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+ itsplit 1
+ acceleration/energy drift too large 4.71958085722966
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+ itsplit 1
Velocities reset to random values, time 167999.80
+ acceleration/energy drift too large 4.26927082160644
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+ itsplit 1
+ acceleration/energy drift too large 4.71791412322011
+ 14.1516194197991 split increased to 2 itime 841422
+ itsplit 1
+ acceleration/energy drift too large 7.80259106109826
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+ itsplit 1
+ acceleration/energy drift too large 6.24246610723308
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+ itsplit 1
+ acceleration/energy drift too large 5.42152683843393
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+ itsplit 1
+ acceleration/energy drift too large 2.72470774264122
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+ itsplit 1
+ acceleration/energy drift too large 2.98628975273830
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+ itsplit 1
+ acceleration/energy drift too large 7.59765432138732
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+ itsplit 1
+ acceleration/energy drift too large 7.11045682808745
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+ itsplit 1
+ acceleration/energy drift too large 1.76251954056545
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+ itsplit 1
+ acceleration/energy drift too large 9.39581665933674
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+ itsplit 1
+ acceleration/energy drift too large 2.48090034179985
+ 11.0370189796659 split increased to 4 itime 849466
+ itsplit 1
+ acceleration/energy drift too large 4.85368603575384
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+ itsplit 1
+ acceleration/energy drift too large 5.54226555254511
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+ itsplit 1
+ acceleration/energy drift too large 3.70270590445924
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+ itsplit 1
Velocities reset to random values, time 169999.80
+ acceleration/energy drift too large 3.68185342994993
+ 11.3821760217665 split increased to 2 itime 851041
+ itsplit 1
+ acceleration/energy drift too large 1.30272849302438
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+ itsplit 1
+ acceleration/energy drift too large 3.87880302633644
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+ itsplit 1
+ acceleration/energy drift too large 5.33004720940022
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+ itsplit 1
+ acceleration/energy drift too large 3.41304475117642
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+ itsplit 1
+ acceleration/energy drift too large 2.27500270613526
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+ itsplit 1
+ acceleration/energy drift too large 10.2867316676197
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+ itsplit 1
+ acceleration/energy drift too large 6.24895785298984
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+ itsplit 1
+ acceleration/energy drift too large 5.90725842630384
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+ itsplit 1
+ acceleration/energy drift too large 3.79779225813693
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+ itsplit 1
+ acceleration/energy drift too large 4.28449275870720
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+ itsplit 1
+ acceleration/energy drift too large 6.62333786343115
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+ itsplit 1
+ acceleration/energy drift too large 6.43179702188010
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+ itsplit 1
+ acceleration/energy drift too large 8.11650383037319
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+ itsplit 1
+ acceleration/energy drift too large 6.35903095929199
+ 23.4297110756282 split increased to 2 itime 858761
+ itsplit 1
+ acceleration/energy drift too large 2.37405421642417
+ 15.1472486608351 split increased to 2 itime 858924
+ itsplit 1
+ acceleration/energy drift too large 6.09358470738852
+ 10.9077721929170 split increased to 2 itime 859471
+ itsplit 1
Velocities reset to random values, time 171999.80
+ acceleration/energy drift too large 2.99205006305992
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+ itsplit 1
+ acceleration/energy drift too large 3.40837723928827
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+ itsplit 1
+ acceleration/energy drift too large 7.62635741992279
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+ itsplit 1
+ acceleration/energy drift too large 6.93431461412510
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+ itsplit 1
+ acceleration/energy drift too large 1.00987298164245
+ 10.3397339799149 split increased to 2 itime 861995
+ itsplit 1
+ acceleration/energy drift too large 4.16853171169325
+ 13.0027043121091 split increased to 2 itime 863287
+ itsplit 1
+ acceleration/energy drift too large 3.41312242463000
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+ itsplit 1
+ acceleration/energy drift too large 13.0330892078029
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+ itsplit 1
+ acceleration/energy drift too large 2.12413786848346
+ 10.0067532313556 split increased to 2 itime 868784
+ itsplit 1
Velocities reset to random values, time 173999.80
+ acceleration/energy drift too large 4.48316920487698
+ 15.3642270727834 split increased to 2 itime 870014
+ itsplit 1
+ acceleration/energy drift too large 5.46663248460850
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+ itsplit 1
+ acceleration/energy drift too large 3.68493117330259
+ 15.0465686409301 split increased to 2 itime 871407
+ itsplit 1
+ acceleration/energy drift too large 6.64682869143959
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+ itsplit 1
+ acceleration/energy drift too large 5.14654974865849
+ 29.8324859553264 split increased to 2 itime 871817
+ itsplit 1
+ acceleration/energy drift too large 8.42810352971725
+ 17.9736890336102 split increased to 2 itime 872861
+ itsplit 1
+ acceleration/energy drift too large 8.05814780717397
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+ itsplit 1
+ acceleration/energy drift too large 8.33355163012773
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+ itsplit 1
+ acceleration/energy drift too large 4.68644641701786
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+ itsplit 1
+ acceleration/energy drift too large 5.54838238836925
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+ itsplit 1
+ acceleration/energy drift too large 5.00469925291067
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+ itsplit 1
+ acceleration/energy drift too large 5.59046583329068
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+ itsplit 1
+ acceleration/energy drift too large 5.48771666783080
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+ itsplit 1
+ acceleration/energy drift too large 3.73201268096728
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+ itsplit 1
+ acceleration/energy drift too large 9.05475934756846
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+ itsplit 1
+ acceleration/energy drift too large 5.05447404120733
+ 25.2698507175826 split increased to 2 itime 879010
+ itsplit 1
Velocities reset to random values, time 175999.80
+ acceleration/energy drift too large 9.75728425299078
+ 41.0870040318110 split increased to 2 itime 881324
+ itsplit 1
+ acceleration/energy drift too large 4.47116429398335
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+ itsplit 1
+ acceleration/energy drift too large 5.64122344751255
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+ itsplit 1
+ acceleration/energy drift too large 3.38201272748284
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+ itsplit 1
+ acceleration/energy drift too large 6.24012822934427
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+ itsplit 1
+ acceleration/energy drift too large 8.07778553109738
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+ itsplit 1
+ acceleration/energy drift too large 9.02012689384697
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+ itsplit 1
+ acceleration/energy drift too large 4.38698856093318
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+ itsplit 1
+ acceleration/energy drift too large 3.77344730739846
+ 31.4190984399745 split increased to 2 itime 883483
+ itsplit 1
+ acceleration/energy drift too large 6.64034466081295
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+ itsplit 1
+ acceleration/energy drift too large 2.99139857812002
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+ acceleration/energy drift too large 4.24537943309958
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+ itsplit 1
+ acceleration/energy drift too large 6.52081369720799
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+ acceleration/energy drift too large 0.263370944738246
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+ acceleration/energy drift too large 3.98878456038785
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+ itsplit 1
+ acceleration/energy drift too large 3.18261729071186
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+ itsplit 1
+ acceleration/energy drift too large 4.92939709666047
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+ itsplit 1
+ acceleration/energy drift too large 4.34515561364903
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+ itsplit 1
+ acceleration/energy drift too large 4.64805771470019
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+ itsplit 1
+ acceleration/energy drift too large 5.31018609394849
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+ itsplit 1
+ acceleration/energy drift too large 6.82513543801012
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+ itsplit 1
+ acceleration/energy drift too large 10.9629338214056
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+ itsplit 1
Velocities reset to random values, time 177999.80
+ acceleration/energy drift too large 4.36779603957700
+ 24.8966689634780 split increased to 2 itime 890498
+ itsplit 1
+ acceleration/energy drift too large 4.47372517857774
+ 19.6760890913935 split increased to 2 itime 890596
+ itsplit 1
+ acceleration/energy drift too large 4.14351180458100
+ 10.4511039981667 split increased to 2 itime 890712
+ itsplit 1
+ acceleration/energy drift too large 10.2963683940520
+ 45.2861029725464 split increased to 2 itime 890950
+ itsplit 1
+ acceleration/energy drift too large 8.00597792217140
+ 28.6236925691628 split increased to 2 itime 892274
+ itsplit 1
+ acceleration/energy drift too large 5.02319824980618
+ 10.7412013842596 split increased to 2 itime 892567
+ itsplit 1
+ acceleration/energy drift too large 5.66486812447466
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+ itsplit 1
+ acceleration/energy drift too large 5.81284141455630
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+ itsplit 1
+ acceleration/energy drift too large 4.30815622737141
+ 15.5949203230660 split increased to 2 itime 893492
+ itsplit 1
+ acceleration/energy drift too large 12.1819107276745
+ 65.0361040217672 split increased to 2 itime 893925
+ itsplit 1
+ acceleration/energy drift too large 7.80254918281608
+ 14.5743526834994 split increased to 2 itime 894184
+ itsplit 1
+ acceleration/energy drift too large 3.90420148861399
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+ itsplit 1
+ acceleration/energy drift too large 8.09224840033428
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+ itsplit 1
+ acceleration/energy drift too large 5.75108790283350
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+ itsplit 1
+ acceleration/energy drift too large 8.08098119782837
+ 32.6098455266172 split increased to 2 itime 897411
+ itsplit 1
+ acceleration/energy drift too large 2.27046515056975
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+ itsplit 1
+ acceleration/energy drift too large 2.81204518953327
+ 10.7801647430719 split increased to 2 itime 897898
+ itsplit 1
+ acceleration/energy drift too large 6.00422851541804
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+ itsplit 1
+ acceleration/energy drift too large 6.13140200018052
+ 10.2266616808305 split increased to 2 itime 899966
+ itsplit 1
Velocities reset to random values, time 179999.80
REMD synchro at 900000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 444.828125000000 0.000000000000000E+000
+ REMD gather times= 373.199218750000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 260.00000 -53.05046
- -43.64371 51.48913 -99.24580 -70.74883 0.00000 0.00000
- -2.95832 19.33026 -6.89229 0.00000 -32.24840 64.52998
- 10.87256 -1.48479 0.00000 -6.64787 13.87787 0.00000
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- 2 320.00000 -34.15579
- -36.81214 24.07770 -30.32853 -18.98405 0.00000 0.00000
- 7.88576 6.52636 1.72644 0.00000 -28.77826 60.37186
- 4.78063 -0.87066 0.00000 -32.31175 11.70777 0.00000
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- 3 270.00000 -57.10050
- -46.61077 39.59160 -67.59771 -48.29417 0.00000 0.00000
- 0.33387 13.81684 -4.33566 0.00000 -30.17798 56.30332
- 7.28893 0.33632 0.00000 -34.67711 9.44019 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 280.00000 -60.37407
- -45.07780 51.18312 -104.38390 -77.99633 0.00000 0.00000
- -2.77629 18.09408 -0.06924 0.00000 -33.16512 67.96293
- 10.42284 -0.81325 0.00000 -5.92577 9.51453 0.00000
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- 5 270.00000 -61.13492
- -44.59025 58.14188 -122.13424 -92.81277 0.00000 0.00000
- -3.62189 21.08016 0.63136 0.00000 -33.89950 81.05891
- 13.14769 -1.26122 0.00000 -3.35010 7.68766 0.00000
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- 6 330.00000 -6.30790
- -30.77155 23.72687 -27.88655 -16.20493 0.00000 0.00000
- 4.41694 6.64965 3.70535 0.00000 -23.84192 89.76063
- 5.64596 0.25926 0.00000 -34.37748 15.04627 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 250.00000 -60.35311
- -31.69262 83.00239 -156.13204 -133.33645 0.00000 0.00000
- -0.44020 15.23705 -3.57847 0.00000 -28.03829 69.65982
- 10.23937 0.44227 0.00000 57.69661 13.04733 0.00000
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- 8 320.00000 -29.66731
- -35.78570 31.30239 -44.49174 -29.70818 0.00000 0.00000
- 1.12098 9.93186 -0.63340 0.00000 -29.74587 101.46313
- 4.44848 -1.00631 0.00000 -34.40794 9.56834 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 250.00000 -60.53637
- -43.61716 57.12803 -108.50001 -83.64971 0.00000 0.00000
- -2.64096 16.95173 0.37481 0.00000 -31.67692 78.26513
- 11.54187 -1.85940 0.00000 -11.13071 9.40537 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 290.00000 -49.85019
- -36.97589 44.48701 -87.43110 -60.89117 0.00000 0.00000
- -6.35798 17.27202 -4.06570 0.00000 -30.71178 63.73771
- 6.02818 0.93035 0.00000 -27.42730 8.58805 0.00000
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- 11 280.00000 -53.38725
- -43.88943 46.48192 -87.09671 -64.93238 0.00000 0.00000
- -3.04561 17.93726 -2.50336 0.00000 -36.05409 73.79155
- 8.57261 -1.00690 0.00000 -20.42779 13.41777 0.00000
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- 12 250.00000 -66.25679
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- i 7
- i 7 nupa(0,i) 4
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NREP 16
-ACC 1 250.00000 0.41667 36
-ACC 2 260.00000 0.63889 36
-ACC 3 270.00000 0.41667 36
-ACC 4 280.00000 0.63889 36
-ACC 5 290.00000 0.44444 36
-ACC 6 300.00000 0.61111 36
-ACC 7 310.00000 0.52778 36
-ACC 8 320.00000 0.52778 36
-ACC 9 330.00000 0.72222 36
-ACC 10 340.00000 0.63889 36
-ACC 11 350.00000 0.83333 36
-ACC 12 360.00000 0.77778 36
-ACC 13 370.00000 0.88889 36
-ACC 14 380.00000 0.80556 36
-ACC 15 390.00000 0.80556 36
+ACC 1 250.00000 0.38889 18
+ACC 2 260.00000 0.27778 18
+ACC 3 270.00000 0.61111 18
+ACC 4 280.00000 0.66667 18
+ACC 5 290.00000 0.77778 18
+ACC 6 300.00000 0.72222 18
+ACC 7 310.00000 0.66667 18
+ACC 8 320.00000 0.61111 18
+ACC 9 330.00000 0.72222 18
+ACC 10 340.00000 0.55556 18
+ACC 11 350.00000 0.77778 18
+ACC 12 360.00000 0.88889 18
+ACC 13 370.00000 0.72222 18
+ACC 14 380.00000 1.00000 18
+ACC 15 390.00000 0.88889 18
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 4.93437115929913
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+ itsplit 1
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Velocities reset to random values, time 181999.80
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Velocities reset to random values, time 183999.80
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Velocities reset to random values, time 185999.80
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Velocities reset to random values, time 187999.80
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Velocities reset to random values, time 189999.80
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Velocities reset to random values, time 191999.80
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Velocities reset to random values, time 193999.80
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Velocities reset to random values, time 195999.80
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+ itsplit 1
+ acceleration/energy drift too large 3.08908612570232
+ 17.0662214989227 split increased to 2 itime 988663
+ itsplit 1
+ acceleration/energy drift too large 2.12819697520283
+ 10.9914915667223 split increased to 2 itime 988970
+ itsplit 1
Velocities reset to random values, time 197999.80
+ acceleration/energy drift too large 5.31336084563101
+ 20.1247269319571 split increased to 2 itime 993048
+ itsplit 1
+ acceleration/energy drift too large 4.01904876552316
+ 15.3342747479772 split increased to 2 itime 994096
+ itsplit 1
+ acceleration/energy drift too large 8.31183759775714
+ 33.8268155226665 split increased to 2 itime 994111
+ itsplit 1
+ acceleration/energy drift too large 6.01317140278755
+ 10.7920252565202 split increased to 2 itime 995266
+ itsplit 1
+ acceleration/energy drift too large 5.12941728574690
+ 11.8982786194202 split increased to 2 itime 995668
+ itsplit 1
+ acceleration/energy drift too large 5.57555697467394
+ 19.4554076874888 split increased to 2 itime 995915
+ itsplit 1
+ acceleration/energy drift too large 3.63926980681538
+ 10.4007927953560 split increased to 2 itime 996505
+ itsplit 1
+ acceleration/energy drift too large 2.74788309447201
+ 11.3400041220690 split increased to 2 itime 996905
+ itsplit 1
+ acceleration/energy drift too large 7.53816938717903
+ 12.3424458674330 split increased to 2 itime 997275
+ itsplit 1
+ acceleration/energy drift too large 5.59712098102105
+ 14.9258324621881 split increased to 2 itime 999687
+ itsplit 1
+ acceleration/energy drift too large 13.7419429546435
+ 88.2455049087783 split increased to 2 itime 999918
+ itsplit 1
Velocities reset to random values, time 199999.80
REMD synchro at 1000000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
writing restart at the end of run
=================================== Timing ===================================
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 4.61539E+02
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.73910E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 4.94711E+02
+ MD steps: 4.14270E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 495.281250000000 sec
+ Total wall clock time 414.292968750000 sec
projects / unres.git / blobdiff