+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1L2Y_REMD.inp
- Output file : 1L2Y_REMD.out_GB000
-
- Sidechain potential file :
- /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/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file :
- /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
- Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm
- Bending parameter file :
- /users/pk376/unres-git/unres/PARAM/thetaml.5parm
- Rotamer parameter file :
- /users/pk376/unres-git/unres/PARAM/scgauss.parm
- Threading database :
- /users/pk376/unres-git/unres/PARAM/patterns.cart
---------------------------------------------------------------------------------
-********************************************************************************
-United-residue force field calculation - parallel job.
-********************************************************************************
- ### LAST MODIFIED 03/28/12 23:29 by czarek
- ++++ Compile info ++++
- Version 2.5 build 302
- compiled Mon Jul 23 17:42:12 2012
- compiled by jal47@matrix.chem.cornell.edu
- OS name: Linux
- OS release: 2.6.34.9-69.fc13.x86_64
- OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
- flags:
- INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
- 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 ...
- 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
-
-Disulfide bridge parameters:
-S-S bridge energy: -5.50
-d0cm: 3.78 akcm: 15.10
-akth: 11.00 akct: 12.00
-v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
- MPI: node= 0 iseed(4)= 0 0 -46
- -45086
- ran_num 6.422640197456531E-013
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 960.0
- RESCALE_MODE 2
-Library routine used to diagonalize matrices.
-
-=========================== Parameters of the MD run ===========================
-
-The units are:
-positions: angstrom, time: 48.9 fs
-velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
-energy: kcal/mol, temperature: K
-
- Number of time steps: 1000000
- Initial time step of numerical integration: 0.20000 natural units
- 9.78000 fs
-A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
-Short-range force cutoff 2.00 lambda 0.30
-Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
-Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
- Maximum velocity threshold to reduce velocities: 20.00000
- Frequency of property output: 10000
- Frequency of coordinate output: 10000
-
-Langevin dynamics calculation with direct integration of Langevin equations
-
- Temperature: 300.00000
- Viscosity of the solvent: 0.89040
- Radius of solvent molecule: 1.40000
- Scaling factor of the friction forces: 0.02000
- Eta of the solvent in natural units: 49.27846
-
-Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites
-
- p 5.00 6.30764 6.13033
- CYS 5.00 6.30764 6.13033
- MET 6.20 7.49033 6.68037
- PHE 6.80 8.08167 6.93906
- ILE 6.20 7.49033 6.68037
- LEU 6.30 7.58888 6.72418
- VAL 5.80 7.09610 6.50220
- TRP 7.20 8.47589 7.10629
- TYR 6.90 8.18022 6.98124
- ALA 4.60 5.91342 5.93567
- GLY 3.80 5.12496 5.52580
- THR 5.60 6.89898 6.41125
- SER 4.80 6.11053 6.03378
- GLN 6.10 7.39177 6.63628
- ASN 5.70 6.99754 6.45688
- GLU 6.10 7.39177 6.63628
- ASP 5.60 6.89898 6.41125
- HIS 6.20 7.49033 6.68037
- ARG 6.80 8.08167 6.93906
- LYS 6.30 7.58888 6.72418
- PRO 5.60 6.89898 6.41125
-
-============================== End of MD run setup =============================
-
- REMD setup
- NREP= 16
- NSTEX= 100000
- SYNC= T
- NSYN= 100000
- TRAJCACHE= 1
- tlist 250.000000000000 260.000000000000 270.000000000000
- 280.000000000000 290.000000000000 300.000000000000
- 310.000000000000 320.000000000000 330.000000000000
- 340.000000000000 350.000000000000 360.000000000000
- 370.000000000000 380.000000000000 390.000000000000
- 400.000000000000
- mlist 1 1 1 1 1 1
- 1 1 1 1 1 1
- 1 1 1 1
- Total number of replicas 16
-
-============================== End of REMD run setup =============================
-
-
-Energy-term weights (unscaled):
-
-WSCC= 1.352790 (SC-SC)
-WSCP= 1.593040 (SC-p)
-WELEC= 0.715340 (p-p electr)
-WVDWPP= 0.113710 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.138730 (bending)
-WSCLOC= 0.162580 (SC local)
-WTOR= 1.985990 (torsional)
-WTORD= 1.570690 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.160360 (multi-body 3-rd order)
-WCORR4= 0.428870 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlation)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
-
-Hydrogen-bonding correlation between contact pairs of peptide groups
-
-Scaling factor of 1,4 SC-p interactions: 0.400
-General scaling factor of SC-p interactions: 1.000
-
-Energy-term weights (scaled):
-
-WSCC= 1.352790 (SC-SC)
-WSCP= 1.593040 (SC-p)
-WELEC= 0.715340 (p-p electr)
-WVDWPP= 0.113710 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.138730 (bending)
-WSCLOC= 0.162580 (SC local)
-WTOR= 1.985990 (torsional)
-WTORD= 1.570690 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.160360 (multi-body 3-rd order)
-WCORR4= 0.428870 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlatkion)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
- Reference temperature for weights calculation: 300.000000000000
- Parameters of the SS-bond potential:
- D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
- 11.0000000000000 AKCT 12.0000000000000
- V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
- 13.7000000000000
- EBR -5.50000000000000
-PDB data will be read from file ../../../1L2Y.pdb
- Nres: 21
-Backbone and SC coordinates as read from the PDB
- 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
- 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
- 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
- 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
- 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
- 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
- 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
- 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
- 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
- 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
- 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
- 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
- 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
- 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
- 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
- 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
- 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
- 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
- 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
- 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
- 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
- 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
-nsup= 20 nstart_sup= 2
- ITEL
- 1 21 0
- 2 14 1
- 3 5 1
- 4 8 1
- 5 4 1
- 6 13 1
- 7 7 1
- 8 5 1
- 9 19 1
- 10 16 1
- 11 10 1
- 12 10 2
- 13 20 1
- 14 12 1
- 15 12 1
- 16 10 1
- 17 18 2
- 18 20 2
- 19 20 2
- 20 20 1
- 21 12 0
- ns= 0 iss:
-Boundaries in phi angle sampling:
-D 1 -180.0 180.0
-ASN 2 -180.0 180.0
-LEU 3 -180.0 180.0
-TYR 4 -180.0 180.0
-ILE 5 -180.0 180.0
-GLN 6 -180.0 180.0
-TRP 7 -180.0 180.0
-LEU 8 -180.0 180.0
-LYS 9 -180.0 180.0
-ASP 10 -180.0 180.0
-GLY 11 -180.0 180.0
-GLY 12 -180.0 180.0
-PRO 13 -180.0 180.0
-SER 14 -180.0 180.0
-SER 15 -180.0 180.0
-GLY 16 -180.0 180.0
-ARG 17 -180.0 180.0
-PRO 18 -180.0 180.0
-PRO 19 -180.0 180.0
-PRO 20 -180.0 180.0
-SER 21 -180.0 180.0
-D 22 -180.0 180.0
-nsup= 20
- nsup= 20 nstart_sup= 2 nstart_seq= 2
- NZ_START= 2 NZ_END= 21
- IZ_SC= 0
- Contact order: 0.308441558441558
- Shifting contacts: 2 2
- 1 ILE 5 ASN 2
- 2 TRP 7 TYR 4
- 3 LEU 8 TYR 4
- 4 LEU 8 ILE 5
- 5 LYS 9 GLN 6
- 6 GLY 12 TRP 7
- 7 GLY 12 LEU 8
- 8 SER 14 GLY 11
- 9 SER 15 ASP 10
- 10 SER 15 GLY 11
- 11 PRO 19 TRP 7
- 12 PRO 20 LEU 3
- 13 PRO 20 TYR 4
- 14 PRO 20 TRP 7
-Extended chain initial geometry.
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
-GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 0.000 0.000
-
-
-********************************************************************************
- Processor 0: end reading molecular data.
-********************************************************************************
-
-
-Replica exchange molecular dynamics (REMD) calculation.
-
-********************************************************************************
-
- Calling chainbuild
- Calling REMD
- MREMD 16 time before 2.343750000000000E-002
- NREP= 16
- i2rep 1 2 3 4 5 6 7 8 9 10
- 11 12 13 14 15 16
- i2set 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
- nupa 1: 2
-ndowna 1:
- nupa 2: 3
-ndowna 2: 1
- nupa 3: 4
-ndowna 3: 2
- nupa 4: 5
-ndowna 4: 3
- nupa 5: 6
-ndowna 5: 4
- nupa 6: 7
-ndowna 6: 5
- nupa 7: 8
-ndowna 7: 6
- nupa 8: 9
-ndowna 8: 7
- nupa 9: 10
-ndowna 9: 8
- nupa 10: 11
-ndowna 10: 9
- nupa 11: 12
-ndowna 11: 10
- nupa 12: 13
-ndowna 12: 11
- nupa 13: 14
-ndowna 13: 12
- nupa 14: 15
-ndowna 14: 13
- nupa 15: 16
-ndowna 15: 14
- nupa 16:
-ndowna 16: 15
- REMD Temperature: 250.00000
-====================MD calculation start====================
- Initial velocities randomly generated
- Initial velocities
- 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 -0.32876 -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:
- 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
-
-
- alpha-carbon coordinates centroid coordinates
- X Y Z X Y Z
-D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
-LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
-TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
-ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
-GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
-TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
-LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
-LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
-ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
-GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
-GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
-PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
-SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
-SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
-GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
-ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
-PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
-PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
-PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
-SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
-D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
-GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 180.000 180.000
- Potential energy and its components
-
-Virtual-chain energies:
-
-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)
-ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
-EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
-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)
-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)
-EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
-ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
-ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-UCONST= 0.000000E+00 (Constraint energy)
-ETOT= 2.499553E+01 (total)
-
-Initial:
- Kinetic energy 2.63515E+01
- potential energy 2.49955E+01
- total energy 5.13470E+01
-
- maximum acceleration 7.10627E-01
-
- Setup time 2.734375000000000E-002
- acceleration/energy drift too large 8.26334384637421
- 26.7750041557367 split increased to 2 itime 719
- itsplit 1
- acceleration/energy drift too large 4.61869349236768
- 11.5940884147131 split increased to 2 itime 724
- itsplit 1
- acceleration/energy drift too large 2.88576319612688
- 10.0025926580557 split increased to 2 itime 792
- itsplit 1
- acceleration/energy drift too large 5.10759683559973
- 25.3079609183639 split increased to 2 itime 3382
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- itsplit 1
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- 26.0086243068041 split increased to 2 itime 31165
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- itsplit 1
- acceleration/energy drift too large 17.0266582803678
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- 23.6356049851875 split increased to 2 itime 47792
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- acceleration/energy drift too large 10.2699380292030
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- acceleration/energy drift too large 4.67945629667793
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- 35.3922676839770 split increased to 2 itime 50620
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- acceleration/energy drift too large 5.55939174065976
- 42.7504962536516 split increased to 2 itime 53275
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- acceleration/energy drift too large 8.31602257994133
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- acceleration/energy drift too large 8.04268163105500
- 30.4173084908962 split increased to 2 itime 54529
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- 14.1300835677455 split increased to 2 itime 73160
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- acceleration/energy drift too large 9.21982307853412
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- 10.8526143236911 split increased to 2 itime 75989
- itsplit 1
- acceleration/energy drift too large 9.54217090400911
- 42.1593526170105 split increased to 2 itime 76446
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- 13.5998606895437 split increased to 2 itime 80275
- itsplit 1
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- 12.6419153113048 split increased to 2 itime 81893
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- acceleration/energy drift too large 3.17082298896354
- 11.0652149140535 split increased to 2 itime 83857
- itsplit 1
- acceleration/energy drift too large 10.4807209447992
- 50.9660168503026 split increased to 2 itime 83872
- itsplit 1
- acceleration/energy drift too large 5.33018291097125
- 14.7853823867531 split increased to 2 itime 87707
- itsplit 1
- acceleration/energy drift too large 8.97520495234830
- 41.2787549095013 split increased to 2 itime 87879
- itsplit 1
- acceleration/energy drift too large 3.96360028684416
- 11.8907168585575 split increased to 2 itime 88502
- itsplit 1
- acceleration/energy drift too large 7.15182857307978
- 17.7561155792951 split increased to 2 itime 89096
- itsplit 1
- acceleration/energy drift too large 2.57703828135233
- 13.1631879151119 split increased to 2 itime 91610
- itsplit 1
- acceleration/energy drift too large 6.54430620390576
- 11.9383358087576 split increased to 2 itime 95220
- itsplit 1
- acceleration/energy drift too large 6.43656604245968
- 30.3767233047073 split increased to 2 itime 95824
- itsplit 1
- acceleration/energy drift too large 7.25699322003709
- 22.6043704856316 split increased to 2 itime 96834
- itsplit 1
- acceleration/energy drift too large 5.42022519259350
- 19.6579075272798 split increased to 2 itime 98463
- itsplit 1
- acceleration/energy drift too large 5.05699437364065
- 15.1068555447324 split increased to 2 itime 98562
- itsplit 1
- acceleration/energy drift too large 4.25265552366323
- 22.2342699461477 split increased to 2 itime 99132
- itsplit 1
- REMD synchro at 100000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 45.9921875000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 1.00000 1
-ACC 2 260.00000 1.00000 1
-ACC 3 270.00000 1.00000 1
-ACC 4 280.00000 1.00000 1
-ACC 5 290.00000 0.00000 1
-ACC 6 300.00000 0.00000 1
-ACC 7 310.00000 0.00000 1
-ACC 8 320.00000 1.00000 1
-ACC 9 330.00000 1.00000 1
-ACC 10 340.00000 1.00000 1
-ACC 11 350.00000 1.00000 1
-ACC 12 360.00000 1.00000 1
-ACC 13 370.00000 1.00000 1
-ACC 14 380.00000 1.00000 1
-ACC 15 390.00000 1.00000 1
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 8.17571755806531
- 15.2011673842156 split increased to 2 itime 100083
- itsplit 1
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- 24.4106250381657 split increased to 2 itime 101586
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- 11.4262999867620 split increased to 2 itime 101591
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- 10.8021646233828 split increased to 2 itime 102056
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- 10.9547473618421 split increased to 2 itime 102568
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- 21.4162930733483 split increased to 2 itime 103897
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- 10.6031699179794 split increased to 2 itime 104103
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- 39.6721849501188 split increased to 2 itime 106343
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- 23.9159032951432 split increased to 2 itime 106620
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- 11.0788943030453 split increased to 2 itime 107921
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- 94.1749938652007 split increased to 2 itime 108079
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- 12.5042266379210 split increased to 2 itime 108992
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- 12.3320700534074 split increased to 2 itime 110490
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- 10.6443469109556 split increased to 2 itime 110669
- itsplit 1
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- 11.0495896627319 split increased to 2 itime 112266
- itsplit 1
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- 11.1939092781296 split increased to 2 itime 112296
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- 10.2967019993801 split increased to 2 itime 112298
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- 18.5350937429971 split increased to 2 itime 112299
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- 11.0612045400434 split increased to 2 itime 112314
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- acceleration/energy drift too large 2.74610552503101
- 10.0925991762274 split increased to 2 itime 114130
- itsplit 1
- acceleration/energy drift too large 10.1571260966946
- 42.9971796576257 split increased to 2 itime 114659
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- acceleration/energy drift too large 7.89712404181197
- 38.9121414417205 split increased to 2 itime 116139
- itsplit 1
- acceleration/energy drift too large 3.21271468722473
- 10.1979739681411 split increased to 2 itime 116140
- itsplit 1
- acceleration/energy drift too large 3.86678303248735
- 10.3902944070384 split increased to 2 itime 117825
- itsplit 1
- acceleration/energy drift too large 4.49869863045689
- 10.5772717642339 split increased to 2 itime 117915
- itsplit 1
- acceleration/energy drift too large 3.07885953567202
- 10.1344660707892 split increased to 2 itime 118510
- itsplit 1
- acceleration/energy drift too large 3.15518233556998
- 13.1222631641749 split increased to 2 itime 118522
- itsplit 1
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- 11.3631544592742 split increased to 2 itime 118542
- itsplit 1
- acceleration/energy drift too large 2.52366275310398
- 19.6066671688377 split increased to 2 itime 119297
- itsplit 1
- acceleration/energy drift too large 2.77824335733474
- 10.6648525557386 split increased to 2 itime 119688
- itsplit 1
- acceleration/energy drift too large 2.74622620221040
- 13.8295481055297 split increased to 2 itime 120621
- itsplit 1
- acceleration/energy drift too large 4.24333335018522
- 12.5781924548256 split increased to 2 itime 120857
- itsplit 1
- acceleration/energy drift too large 4.24040787258530
- 18.4886196003524 split increased to 2 itime 122449
- itsplit 1
- acceleration/energy drift too large 3.01115589225826
- 11.3706101851890 split increased to 2 itime 124570
- itsplit 1
- acceleration/energy drift too large 7.13061911138572
- 10.8495159768791 split increased to 2 itime 125541
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- 12.4896272519525 split increased to 2 itime 190729
- itsplit 1
- acceleration/energy drift too large 4.39865850092240
- 12.6965121750561 split increased to 2 itime 190955
- itsplit 1
- acceleration/energy drift too large 2.08991283463400
- 10.1584886113200 split increased to 2 itime 192484
- itsplit 1
- acceleration/energy drift too large 7.59939020768112
- 30.5223882365984 split increased to 2 itime 192602
- itsplit 1
- acceleration/energy drift too large 4.16548879629661
- 10.2185273040875 split increased to 2 itime 193005
- itsplit 1
- acceleration/energy drift too large 6.28927173873436
- 12.5536476526056 split increased to 2 itime 193947
- itsplit 1
- acceleration/energy drift too large 12.2642592076063
- 67.1256047139475 split increased to 2 itime 194077
- itsplit 1
- acceleration/energy drift too large 2.45834399292747
- 10.8917379312515 split increased to 4 itime 194077
- itsplit 2
- acceleration/energy drift too large 6.98158986680603
- 19.5481646554196 split increased to 2 itime 195703
- itsplit 1
- acceleration/energy drift too large 3.56814895462811
- 17.9074515036942 split increased to 2 itime 195704
- itsplit 1
- acceleration/energy drift too large 5.02881354769344
- 12.9950757189103 split increased to 2 itime 197186
- itsplit 1
- acceleration/energy drift too large 4.73342963105735
- 10.8721306937392 split increased to 2 itime 199241
- itsplit 1
- acceleration/energy drift too large 6.70513216285429
- 20.4557372742857 split increased to 2 itime 199666
- itsplit 1
- acceleration/energy drift too large 1.04057948859272
- 12.7797592386721 split increased to 2 itime 199970
- itsplit 1
- REMD synchro at 200000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 92.0312500000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 1.00000 2
-ACC 2 260.00000 0.50000 2
-ACC 3 270.00000 1.00000 2
-ACC 4 280.00000 1.00000 2
-ACC 5 290.00000 0.50000 2
-ACC 6 300.00000 0.00000 2
-ACC 7 310.00000 0.50000 2
-ACC 8 320.00000 1.00000 2
-ACC 9 330.00000 1.00000 2
-ACC 10 340.00000 0.50000 2
-ACC 11 350.00000 1.00000 2
-ACC 12 360.00000 1.00000 2
-ACC 13 370.00000 1.00000 2
-ACC 14 380.00000 1.00000 2
-ACC 15 390.00000 1.00000 2
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 5.89140773579453
- 20.1261234554063 split increased to 2 itime 200422
- itsplit 1
- acceleration/energy drift too large 2.67212851402764
- 11.9623191295414 split increased to 2 itime 204334
- itsplit 1
- acceleration/energy drift too large 5.67127927179852
- 18.6271891386428 split increased to 2 itime 206664
- itsplit 1
- acceleration/energy drift too large 5.20973200413908
- 16.2398469989206 split increased to 2 itime 207634
- itsplit 1
- acceleration/energy drift too large 5.37405403857844
- 10.9401194160197 split increased to 2 itime 207676
- itsplit 1
- acceleration/energy drift too large 4.68426077676845
- 13.3243031206463 split increased to 2 itime 207884
- itsplit 1
- acceleration/energy drift too large 4.88568378353922
- 15.9211630911968 split increased to 2 itime 209322
- itsplit 1
- acceleration/energy drift too large 6.43315335181029
- 13.9355170884810 split increased to 2 itime 209390
- itsplit 1
- acceleration/energy drift too large 4.86493513826720
- 10.7748440573885 split increased to 2 itime 210131
- itsplit 1
- acceleration/energy drift too large 6.60145543380702
- 12.3785132943523 split increased to 2 itime 210572
- itsplit 1
- acceleration/energy drift too large 6.04212929909171
- 14.0271732180988 split increased to 2 itime 210657
- itsplit 1
- acceleration/energy drift too large 3.84368257839257
- 12.1457210057433 split increased to 2 itime 211141
- itsplit 1
- acceleration/energy drift too large 3.57890149372398
- 12.0054272742083 split increased to 2 itime 211184
- itsplit 1
- acceleration/energy drift too large 2.93300576737238
- 11.2650361174141 split increased to 2 itime 211186
- itsplit 1
- acceleration/energy drift too large 3.73619167792808
- 13.5583512941130 split increased to 2 itime 211195
- itsplit 1
- acceleration/energy drift too large 2.47742605844003
- 10.3696702022400 split increased to 2 itime 211282
- itsplit 1
- acceleration/energy drift too large 6.85983101527020
- 13.1438688970155 split increased to 2 itime 212038
- itsplit 1
- acceleration/energy drift too large 4.49530212189726
- 10.5027577718120 split increased to 2 itime 212132
- itsplit 1
- acceleration/energy drift too large 3.02262038911598
- 21.0405310019208 split increased to 2 itime 212254
- itsplit 1
- acceleration/energy drift too large 2.60641090206459
- 11.1759935907099 split increased to 2 itime 212521
- itsplit 1
- acceleration/energy drift too large 2.17601343047985
- 10.8301623582553 split increased to 2 itime 213116
- itsplit 1
- acceleration/energy drift too large 8.81292881921265
- 30.0470426097718 split increased to 2 itime 213202
- itsplit 1
- acceleration/energy drift too large 9.21347905089017
- 71.8210814984476 split increased to 2 itime 213404
- itsplit 1
- acceleration/energy drift too large 3.59378539825926
- 17.3240513880344 split increased to 4 itime 213404
- itsplit 1
- acceleration/energy drift too large 6.45057815202493
- 11.3656779755562 split increased to 2 itime 214214
- itsplit 1
- acceleration/energy drift too large 3.46975042281598
- 13.0077845662960 split increased to 2 itime 214431
- itsplit 1
- acceleration/energy drift too large 3.25686699861687
- 22.3656064306962 split increased to 2 itime 214444
- itsplit 1
- acceleration/energy drift too large 6.08095208557491
- 16.5762482119700 split increased to 2 itime 215370
- itsplit 1
- acceleration/energy drift too large 3.29959381309558
- 21.7881025986515 split increased to 2 itime 216875
- itsplit 1
- acceleration/energy drift too large 3.88729862219471
- 12.3538222230310 split increased to 2 itime 217176
- itsplit 1
- acceleration/energy drift too large 3.64075713991041
- 10.7080828190525 split increased to 2 itime 217245
- itsplit 1
- acceleration/energy drift too large 2.42631452136178
- 15.2184791371916 split increased to 2 itime 217597
- itsplit 1
- acceleration/energy drift too large 3.52021198002880
- 13.0374615382126 split increased to 2 itime 219023
- itsplit 1
- acceleration/energy drift too large 3.05898031782923
- 10.6249982858627 split increased to 2 itime 219904
- itsplit 1
- acceleration/energy drift too large 4.78417930194089
- 14.4682307183480 split increased to 2 itime 220337
- itsplit 1
- acceleration/energy drift too large 2.99833795595973
- 20.2441797499467 split increased to 2 itime 220739
- itsplit 1
- acceleration/energy drift too large 4.66661002810892
- 10.6777772369912 split increased to 2 itime 221279
- itsplit 1
- acceleration/energy drift too large 7.72309973495581
- 14.0895720902613 split increased to 2 itime 221445
- itsplit 1
- acceleration/energy drift too large 5.42593037005469
- 31.5314116559423 split increased to 2 itime 222799
- itsplit 1
- acceleration/energy drift too large 4.50490831398529
- 11.4671367754913 split increased to 2 itime 224683
- itsplit 1
- acceleration/energy drift too large 2.27177151500904
- 10.5356498598780 split increased to 2 itime 225776
- itsplit 1
- acceleration/energy drift too large 2.19732346696231
- 11.8332016130080 split increased to 2 itime 225832
- itsplit 1
- acceleration/energy drift too large 2.51887478660767
- 10.2747267193610 split increased to 2 itime 225891
- itsplit 1
- acceleration/energy drift too large 2.41596204802662
- 10.5440911099887 split increased to 2 itime 226405
- itsplit 1
- acceleration/energy drift too large 5.33717232565395
- 10.6291476059849 split increased to 2 itime 228353
- itsplit 1
- acceleration/energy drift too large 2.78206740104671
- 10.9922140051605 split increased to 2 itime 228393
- itsplit 1
- acceleration/energy drift too large 2.36212436275253
- 10.1411116468757 split increased to 2 itime 228402
- itsplit 1
- acceleration/energy drift too large 3.39102641214088
- 10.6470985701875 split increased to 2 itime 228482
- itsplit 1
- acceleration/energy drift too large 2.79876999680024
- 11.4219577502338 split increased to 2 itime 228641
- itsplit 1
- acceleration/energy drift too large 3.04521331077474
- 10.0574044262743 split increased to 2 itime 228870
- itsplit 1
- acceleration/energy drift too large 3.44090354360418
- 10.1982163425776 split increased to 2 itime 228872
- itsplit 1
- acceleration/energy drift too large 2.74943885471165
- 16.8154284923089 split increased to 2 itime 229026
- itsplit 1
- acceleration/energy drift too large 3.84592297916786
- 11.4253139423951 split increased to 2 itime 229031
- itsplit 1
- acceleration/energy drift too large 6.10090881447645
- 14.2654374811945 split increased to 2 itime 229452
- itsplit 1
- acceleration/energy drift too large 3.72015428735500
- 11.3791559591323 split increased to 2 itime 230681
- itsplit 1
- acceleration/energy drift too large 5.47115327367603
- 15.0167587134042 split increased to 2 itime 234245
- itsplit 1
- acceleration/energy drift too large 2.38248945564126
- 11.2001864684453 split increased to 2 itime 234407
- itsplit 1
- acceleration/energy drift too large 3.81400872510888
- 24.6291113489352 split increased to 2 itime 235689
- itsplit 1
- acceleration/energy drift too large 8.84817567743045
- 37.5781656042780 split increased to 2 itime 236680
- itsplit 1
- acceleration/energy drift too large 4.25537828495053
- 13.8937809784291 split increased to 2 itime 236681
- itsplit 1
- acceleration/energy drift too large 7.84813508317189
- 13.7364196908907 split increased to 2 itime 238841
- itsplit 1
- acceleration/energy drift too large 3.72173088568857
- 10.0288745568598 split increased to 2 itime 239826
- itsplit 1
- acceleration/energy drift too large 2.97674366773214
- 10.0852134696623 split increased to 2 itime 239997
- itsplit 1
- acceleration/energy drift too large 4.79116069816869
- 10.3506581605279 split increased to 2 itime 240795
- itsplit 1
- acceleration/energy drift too large 2.39746140931716
- 12.5525285453595 split increased to 2 itime 241394
- itsplit 1
- acceleration/energy drift too large 2.99578984003042
- 10.1372093350456 split increased to 2 itime 243223
- itsplit 1
- acceleration/energy drift too large 3.70957795718904
- 12.5634568340846 split increased to 2 itime 243578
- itsplit 1
- acceleration/energy drift too large 2.74716215430396
- 10.7801586761856 split increased to 2 itime 243582
- itsplit 1
- acceleration/energy drift too large 2.69566619838395
- 10.6562632101904 split increased to 2 itime 243728
- itsplit 1
- acceleration/energy drift too large 6.94461554482021
- 19.0282934488186 split increased to 2 itime 243857
- itsplit 1
- acceleration/energy drift too large 2.33466204961906
- 13.1012385658164 split increased to 2 itime 247728
- itsplit 1
- acceleration/energy drift too large 4.89678267637171
- 11.1757206562780 split increased to 2 itime 248581
- itsplit 1
- acceleration/energy drift too large 2.52609672361426
- 11.7950521670467 split increased to 2 itime 248740
- itsplit 1
- acceleration/energy drift too large 3.81746155706921
- 10.0825455058352 split increased to 2 itime 248773
- itsplit 1
- acceleration/energy drift too large 3.22602244334460
- 10.3434016091458 split increased to 2 itime 248790
- itsplit 1
- acceleration/energy drift too large 4.75122289638488
- 10.4690033302701 split increased to 2 itime 251001
- itsplit 1
- acceleration/energy drift too large 7.19002221771642
- 25.2308661242408 split increased to 2 itime 253340
- itsplit 1
- acceleration/energy drift too large 14.2644452055482
- 83.8305762869053 split increased to 2 itime 253674
- itsplit 1
- acceleration/energy drift too large 6.93068677004978
- 19.3283734918150 split increased to 2 itime 254407
- itsplit 1
- acceleration/energy drift too large 4.68031788236559
- 33.8066599296478 split increased to 2 itime 255303
- itsplit 1
- acceleration/energy drift too large 3.32666128350239
- 10.1376158087806 split increased to 2 itime 256715
- itsplit 1
- acceleration/energy drift too large 2.35990650928025
- 11.3527984661760 split increased to 2 itime 256721
- itsplit 1
- acceleration/energy drift too large 3.04551211351344
- 11.8607404337425 split increased to 2 itime 256727
- itsplit 1
- acceleration/energy drift too large 2.34769473722132
- 11.6499703311197 split increased to 2 itime 256752
- itsplit 1
- acceleration/energy drift too large 3.46148145932330
- 13.7005510141530 split increased to 2 itime 256831
- itsplit 1
- acceleration/energy drift too large 5.08742274687310
- 18.8311955858841 split increased to 2 itime 258587
- itsplit 1
- acceleration/energy drift too large 2.08210631792926
- 23.3584004109475 split increased to 2 itime 259827
- itsplit 1
- acceleration/energy drift too large 5.84736172998568
- 13.5309101098192 split increased to 2 itime 260117
- itsplit 1
- acceleration/energy drift too large 2.85551414422957
- 10.2861691717684 split increased to 2 itime 260147
- itsplit 1
- acceleration/energy drift too large 9.07872636125521
- 25.6458286409979 split increased to 2 itime 261590
- itsplit 1
- acceleration/energy drift too large 2.52163600297276
- 10.0077850095993 split increased to 2 itime 263202
- itsplit 1
- acceleration/energy drift too large 3.75830429583806
- 13.6407900350918 split increased to 2 itime 263392
- itsplit 1
- acceleration/energy drift too large 7.47240435392542
- 10.2994807853829 split increased to 2 itime 264821
- itsplit 1
- acceleration/energy drift too large 6.72974086319598
- 20.5467747352220 split increased to 2 itime 266851
- itsplit 1
- acceleration/energy drift too large 6.33109739432703
- 11.1277579388885 split increased to 2 itime 267953
- itsplit 1
- acceleration/energy drift too large 7.74249308287352
- 15.4451802421059 split increased to 2 itime 269382
- itsplit 1
- acceleration/energy drift too large 3.26085144452324
- 19.8829597027635 split increased to 2 itime 269724
- itsplit 1
- acceleration/energy drift too large 7.44341031517833
- 24.3602227128263 split increased to 2 itime 270061
- itsplit 1
- acceleration/energy drift too large 3.05158402089613
- 13.5993355802174 split increased to 2 itime 270850
- itsplit 1
- acceleration/energy drift too large 2.98732248260920
- 16.8440624501986 split increased to 2 itime 271045
- itsplit 1
- acceleration/energy drift too large 4.32081167141284
- 15.0154568734885 split increased to 2 itime 272587
- itsplit 1
- acceleration/energy drift too large 5.74989417960435
- 10.1905676077124 split increased to 2 itime 274859
- itsplit 1
- acceleration/energy drift too large 8.01190769181519
- 22.7771596009531 split increased to 2 itime 274965
- itsplit 1
- acceleration/energy drift too large 2.68877714999904
- 11.1080027982933 split increased to 2 itime 275760
- itsplit 1
- acceleration/energy drift too large 6.70047400708177
- 17.4989921441125 split increased to 2 itime 276551
- itsplit 1
- acceleration/energy drift too large 3.39583452499536
- 10.4766186602689 split increased to 2 itime 278605
- itsplit 1
- acceleration/energy drift too large 6.15274694577373
- 13.9616047769407 split increased to 2 itime 281276
- itsplit 1
- acceleration/energy drift too large 3.77220988221387
- 10.1207936353235 split increased to 2 itime 281333
- itsplit 1
- acceleration/energy drift too large 3.72515711247252
- 21.3963161788618 split increased to 2 itime 285190
- itsplit 1
- acceleration/energy drift too large 2.76732688192741
- 14.0155852993406 split increased to 2 itime 285916
- itsplit 1
- acceleration/energy drift too large 3.10854412414550
- 17.9499881033381 split increased to 2 itime 287587
- itsplit 1
- acceleration/energy drift too large 5.44723869467757
- 14.5927186999415 split increased to 2 itime 288260
- itsplit 1
- acceleration/energy drift too large 4.07973710274437
- 18.6148085114565 split increased to 2 itime 289368
- itsplit 1
- acceleration/energy drift too large 4.75859623701097
- 14.5071857149292 split increased to 2 itime 289771
- itsplit 1
- acceleration/energy drift too large 7.43072579421323
- 20.8459467421900 split increased to 2 itime 290470
- itsplit 1
- acceleration/energy drift too large 3.51077662847037
- 17.8444188275560 split increased to 2 itime 290923
- itsplit 1
- acceleration/energy drift too large 6.50301392227160
- 21.4424137909116 split increased to 2 itime 291334
- itsplit 1
- acceleration/energy drift too large 8.60888727483096
- 24.8162020154146 split increased to 2 itime 292551
- itsplit 1
- acceleration/energy drift too large 6.23015689004005
- 14.1763395970671 split increased to 2 itime 292925
- itsplit 1
- acceleration/energy drift too large 5.88224444348728
- 21.2672583049517 split increased to 2 itime 292950
- itsplit 1
- acceleration/energy drift too large 7.18541453411736
- 15.1637101315137 split increased to 2 itime 293068
- itsplit 1
- acceleration/energy drift too large 7.14220860539275
- 11.3850330908799 split increased to 2 itime 293930
- itsplit 1
- acceleration/energy drift too large 5.17523349760034
- 10.2508772242342 split increased to 2 itime 294574
- itsplit 1
- acceleration/energy drift too large 2.43468708850473
- 10.6502099308486 split increased to 2 itime 294908
- itsplit 1
- acceleration/energy drift too large 12.6098036474486
- 50.2150869881662 split increased to 2 itime 296007
- itsplit 1
- acceleration/energy drift too large 7.66356908024649
- 17.2355144286539 split increased to 2 itime 296510
- itsplit 1
- acceleration/energy drift too large 7.09691106262257
- 39.5267653777838 split increased to 2 itime 296717
- itsplit 1
- acceleration/energy drift too large 12.9753089542320
- 77.1940385255314 split increased to 2 itime 296933
- itsplit 1
- acceleration/energy drift too large 3.54929128372393
- 10.6260956323245 split increased to 2 itime 298080
- itsplit 1
- acceleration/energy drift too large 5.13575487432130
- 11.5247428414137 split increased to 2 itime 299952
- itsplit 1
- REMD synchro at 300000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 139.070312500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.66667 3
-ACC 2 260.00000 0.33333 3
-ACC 3 270.00000 1.00000 3
-ACC 4 280.00000 1.00000 3
-ACC 5 290.00000 0.33333 3
-ACC 6 300.00000 0.33333 3
-ACC 7 310.00000 0.66667 3
-ACC 8 320.00000 0.66667 3
-ACC 9 330.00000 1.00000 3
-ACC 10 340.00000 0.33333 3
-ACC 11 350.00000 1.00000 3
-ACC 12 360.00000 1.00000 3
-ACC 13 370.00000 0.66667 3
-ACC 14 380.00000 1.00000 3
-ACC 15 390.00000 1.00000 3
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 3.21515642220488
- 14.0061610816825 split increased to 2 itime 301588
- itsplit 1
- acceleration/energy drift too large 6.19518846532381
- 19.4521813355463 split increased to 2 itime 302479
- itsplit 1
- acceleration/energy drift too large 6.73177720813106
- 19.3497080005014 split increased to 2 itime 302876
- itsplit 1
- acceleration/energy drift too large 5.24358200070803
- 11.6108096099685 split increased to 2 itime 305807
- itsplit 1
- acceleration/energy drift too large 2.12523375666162
- 10.0008213853066 split increased to 2 itime 305972
- itsplit 1
- acceleration/energy drift too large 9.17310070909078
- 44.1653463534844 split increased to 2 itime 306062
- itsplit 1
- acceleration/energy drift too large 4.90142271341008
- 14.9592239738763 split increased to 2 itime 307305
- itsplit 1
- acceleration/energy drift too large 3.94683976083943
- 11.3269842138774 split increased to 2 itime 310076
- itsplit 1
- acceleration/energy drift too large 6.84921798725369
- 31.7232662426812 split increased to 2 itime 310449
- itsplit 1
- acceleration/energy drift too large 7.35818048038916
- 12.2988871902855 split increased to 2 itime 311713
- itsplit 1
- acceleration/energy drift too large 2.39708353443099
- 15.6602843656643 split increased to 2 itime 315150
- itsplit 1
- acceleration/energy drift too large 3.14171760766290
- 25.1260543037525 split increased to 2 itime 315151
- itsplit 1
- acceleration/energy drift too large 4.37497773845037
- 12.9444234196682 split increased to 2 itime 316430
- itsplit 1
- acceleration/energy drift too large 6.03864702561651
- 27.2480406339519 split increased to 2 itime 316505
- itsplit 1
- acceleration/energy drift too large 2.89734350744965
- 12.6388544744710 split increased to 2 itime 319736
- itsplit 1
- acceleration/energy drift too large 3.03664091876781
- 14.3760854364302 split increased to 2 itime 319752
- itsplit 1
- acceleration/energy drift too large 5.17187667339472
- 10.3231788496721 split increased to 2 itime 319754
- itsplit 1
- acceleration/energy drift too large 2.87878515918077
- 23.4499104524497 split increased to 2 itime 319755
- itsplit 1
- acceleration/energy drift too large 3.97490106903046
- 11.9158285181266 split increased to 2 itime 319757
- itsplit 1
- acceleration/energy drift too large 4.94631520644623
- 14.8217757591010 split increased to 2 itime 321012
- itsplit 1
- acceleration/energy drift too large 6.13012117981803
- 28.3960006099146 split increased to 2 itime 321323
- itsplit 1
- acceleration/energy drift too large 2.83020047735798
- 10.2555328618845 split increased to 2 itime 322483
- itsplit 1
- acceleration/energy drift too large 5.48090829811770
- 14.3264512065958 split increased to 2 itime 323678
- itsplit 1
- acceleration/energy drift too large 5.58365639697103
- 19.3087726550271 split increased to 2 itime 325891
- itsplit 1
- acceleration/energy drift too large 3.67003776225527
- 11.2978125755724 split increased to 2 itime 326129
- itsplit 1
- acceleration/energy drift too large 2.75328190949690
- 10.5542603740788 split increased to 2 itime 326145
- itsplit 1
- acceleration/energy drift too large 2.35112883529983
- 10.5836230634541 split increased to 2 itime 326187
- itsplit 1
- acceleration/energy drift too large 5.80809121571118
- 16.3382816219338 split increased to 2 itime 330062
- itsplit 1
- acceleration/energy drift too large 5.01536206161786
- 11.3188101485724 split increased to 2 itime 330950
- itsplit 1
- acceleration/energy drift too large 4.47633357145611
- 14.7790796478056 split increased to 2 itime 334226
- itsplit 1
- acceleration/energy drift too large 2.82972603297758
- 12.7655654965944 split increased to 2 itime 339891
- itsplit 1
- acceleration/energy drift too large 4.32420038756034
- 10.1166705906592 split increased to 2 itime 341324
- itsplit 1
- acceleration/energy drift too large 4.83962322937514
- 14.2315883009596 split increased to 2 itime 342197
- itsplit 1
- acceleration/energy drift too large 5.15696014276171
- 12.1364900446786 split increased to 2 itime 346488
- itsplit 1
- acceleration/energy drift too large 2.87939585213392
- 11.9777633367180 split increased to 2 itime 347046
- itsplit 1
- acceleration/energy drift too large 3.42264681284423
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- itsplit 1
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- itsplit 2
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- itsplit 1
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- itsplit 1
- REMD synchro at 400000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 184.914062500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.50000 4
-ACC 2 260.00000 0.25000 4
-ACC 3 270.00000 1.00000 4
-ACC 4 280.00000 0.75000 4
-ACC 5 290.00000 0.50000 4
-ACC 6 300.00000 0.50000 4
-ACC 7 310.00000 0.50000 4
-ACC 8 320.00000 0.50000 4
-ACC 9 330.00000 1.00000 4
-ACC 10 340.00000 0.25000 4
-ACC 11 350.00000 1.00000 4
-ACC 12 360.00000 1.00000 4
-ACC 13 370.00000 0.75000 4
-ACC 14 380.00000 1.00000 4
-ACC 15 390.00000 0.75000 4
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 5.85520537392789
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- itsplit 1
- acceleration/energy drift too large 4.36529927874289
- 18.5264721926763 split increased to 2 itime 493661
- itsplit 1
- acceleration/energy drift too large 4.19693770726016
- 12.2054542295134 split increased to 2 itime 493829
- itsplit 1
- acceleration/energy drift too large 6.53661152734394
- 12.5302550482339 split increased to 2 itime 499372
- itsplit 1
- acceleration/energy drift too large 3.22997621892815
- 13.6338618568845 split increased to 2 itime 499697
- itsplit 1
- REMD synchro at 500000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 230.730468750000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.40000 5
-ACC 2 260.00000 0.40000 5
-ACC 3 270.00000 1.00000 5
-ACC 4 280.00000 0.60000 5
-ACC 5 290.00000 0.40000 5
-ACC 6 300.00000 0.60000 5
-ACC 7 310.00000 0.60000 5
-ACC 8 320.00000 0.40000 5
-ACC 9 330.00000 1.00000 5
-ACC 10 340.00000 0.40000 5
-ACC 11 350.00000 1.00000 5
-ACC 12 360.00000 1.00000 5
-ACC 13 370.00000 0.80000 5
-ACC 14 380.00000 0.80000 5
-ACC 15 390.00000 0.80000 5
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 7.30114365090927
- 20.9394571298247 split increased to 2 itime 502331
- itsplit 1
- acceleration/energy drift too large 6.26211787725750
- 31.3065781609040 split increased to 2 itime 502554
- itsplit 1
- acceleration/energy drift too large 2.81716055666825
- 18.0445010356465 split increased to 2 itime 502946
- itsplit 1
- acceleration/energy drift too large 2.46298337975733
- 11.1344969262833 split increased to 2 itime 503043
- itsplit 1
- acceleration/energy drift too large 3.43937504573531
- 10.6345801227653 split increased to 2 itime 504149
- itsplit 1
- acceleration/energy drift too large 2.97273473172716
- 26.1550591522357 split increased to 2 itime 504299
- itsplit 1
- acceleration/energy drift too large 4.23642920834176
- 10.6472833315762 split increased to 2 itime 506897
- itsplit 1
- acceleration/energy drift too large 5.70728485372897
- 19.7893702394482 split increased to 2 itime 507928
- itsplit 1
- acceleration/energy drift too large 5.45159875596180
- 18.5180835782251 split increased to 2 itime 517317
- itsplit 1
- acceleration/energy drift too large 4.55455490539076
- 14.7463576593996 split increased to 2 itime 517322
- itsplit 1
- acceleration/energy drift too large 5.27560899024421
- 13.4634524855430 split increased to 2 itime 517329
- itsplit 1
- acceleration/energy drift too large 3.79898697287969
- 13.5417032333128 split increased to 2 itime 517332
- itsplit 1
- acceleration/energy drift too large 3.08504290932879
- 10.6601394350086 split increased to 2 itime 517339
- itsplit 1
- acceleration/energy drift too large 2.37603168964617
- 12.5844220606046 split increased to 2 itime 520358
- itsplit 1
- acceleration/energy drift too large 3.32873269198684
- 15.1015445544590 split increased to 2 itime 523336
- itsplit 1
- acceleration/energy drift too large 2.60979726024562
- 10.9126520420714 split increased to 2 itime 525819
- itsplit 1
- acceleration/energy drift too large 5.07575040208828
- 11.6821543637996 split increased to 2 itime 529018
- itsplit 1
- acceleration/energy drift too large 4.20209240193991
- 10.9130647133098 split increased to 2 itime 529975
- itsplit 1
- acceleration/energy drift too large 13.4082027926156
- 73.6558333036112 split increased to 2 itime 529992
- itsplit 1
- acceleration/energy drift too large 3.80119032501309
- 11.0699009840681 split increased to 2 itime 530232
- itsplit 1
- acceleration/energy drift too large 2.98605614779717
- 10.6724572554363 split increased to 2 itime 533054
- itsplit 1
- acceleration/energy drift too large 9.57394826980568
- 42.9715071694810 split increased to 2 itime 533992
- itsplit 1
- acceleration/energy drift too large 4.02730862918485
- 14.8626080714087 split increased to 2 itime 534372
- itsplit 1
- acceleration/energy drift too large 3.46246317816392
- 10.0454823044400 split increased to 2 itime 537465
- itsplit 1
- acceleration/energy drift too large 4.04660294147892
- 15.9914207930171 split increased to 2 itime 537700
- itsplit 1
- acceleration/energy drift too large 5.55080564240151
- 16.3683074359074 split increased to 2 itime 537911
- itsplit 1
- acceleration/energy drift too large 6.63989027623059
- 29.8565402920517 split increased to 2 itime 539565
- itsplit 1
- acceleration/energy drift too large 2.81050018221707
- 11.6060182178007 split increased to 2 itime 539566
- itsplit 1
- acceleration/energy drift too large 5.95284111627369
- 14.0649950692351 split increased to 2 itime 540302
- itsplit 1
- acceleration/energy drift too large 7.09360729157836
- 10.7262803198705 split increased to 2 itime 540410
- itsplit 1
- acceleration/energy drift too large 5.63880785662400
- 11.0318395926678 split increased to 2 itime 545890
- itsplit 1
- acceleration/energy drift too large 2.49437492343314
- 10.0347659241073 split increased to 2 itime 546807
- itsplit 1
- acceleration/energy drift too large 3.63743535995864
- 10.0076749866076 split increased to 2 itime 547449
- itsplit 1
- acceleration/energy drift too large 3.95117335442258
- 10.4167672025112 split increased to 2 itime 547488
- itsplit 1
- acceleration/energy drift too large 4.74935729339690
- 12.9214419287871 split increased to 2 itime 548129
- itsplit 1
- acceleration/energy drift too large 10.0884893980159
- 41.2438904906627 split increased to 2 itime 550487
- itsplit 1
- acceleration/energy drift too large 4.71146897940437
- 14.2887898261252 split increased to 2 itime 552582
- itsplit 1
- acceleration/energy drift too large 3.62359574299086
- 11.3104932815932 split increased to 2 itime 557420
- itsplit 1
- acceleration/energy drift too large 2.86531866870884
- 18.2563479095014 split increased to 2 itime 560575
- itsplit 1
- acceleration/energy drift too large 9.07946034675849
- 40.3637864993900 split increased to 2 itime 560775
- itsplit 1
- acceleration/energy drift too large 4.92664549662622
- 17.8262044491680 split increased to 2 itime 561676
- itsplit 1
- acceleration/energy drift too large 3.63167671454263
- 21.3158140084775 split increased to 2 itime 562488
- itsplit 1
- acceleration/energy drift too large 6.14833937579058
- 19.0284321531864 split increased to 2 itime 564835
- itsplit 1
- acceleration/energy drift too large 5.31218597606807
- 27.5206834052218 split increased to 2 itime 565752
- itsplit 1
- acceleration/energy drift too large 3.94915216318044
- 13.8232331522680 split increased to 2 itime 565965
- itsplit 1
- acceleration/energy drift too large 6.56317583403199
- 27.8624290733322 split increased to 2 itime 566005
- itsplit 1
- acceleration/energy drift too large 6.05701461196987
- 26.0334320096697 split increased to 2 itime 566031
- itsplit 1
- acceleration/energy drift too large 7.44675016186477
- 18.6865454596865 split increased to 2 itime 567409
- itsplit 1
- acceleration/energy drift too large 4.81307184554761
- 22.8714744854257 split increased to 2 itime 568270
- itsplit 1
- acceleration/energy drift too large 3.75155236127697
- 11.6470422075794 split increased to 2 itime 569317
- itsplit 1
- acceleration/energy drift too large 3.67570471140136
- 11.0474518031134 split increased to 2 itime 569475
- itsplit 1
- acceleration/energy drift too large 1.87697756897298
- 14.8192601672599 split increased to 2 itime 570696
- itsplit 1
- acceleration/energy drift too large 5.56461665357079
- 22.0407419031899 split increased to 2 itime 570949
- itsplit 1
- acceleration/energy drift too large 5.36236926383735
- 19.6472550812229 split increased to 2 itime 571178
- itsplit 1
- acceleration/energy drift too large 6.43929639997378
- 30.0854308657386 split increased to 2 itime 571738
- itsplit 1
- acceleration/energy drift too large 3.69808561086469
- 23.9746737579481 split increased to 2 itime 573027
- itsplit 1
- acceleration/energy drift too large 2.38671373076949
- 11.6830570094362 split increased to 2 itime 574471
- itsplit 1
- acceleration/energy drift too large 6.41069769738161
- 20.2369633875372 split increased to 2 itime 575110
- itsplit 1
- acceleration/energy drift too large 5.82872781088437
- 19.9537898261134 split increased to 2 itime 575320
- itsplit 1
- acceleration/energy drift too large 4.97331465591048
- 11.5439871796580 split increased to 2 itime 575654
- itsplit 1
- acceleration/energy drift too large 5.83891992281162
- 37.1804672026027 split increased to 2 itime 576539
- itsplit 1
- acceleration/energy drift too large 4.98708412964233
- 11.3260585633133 split increased to 2 itime 576964
- itsplit 1
- acceleration/energy drift too large 4.31776881096963
- 16.0826320045904 split increased to 2 itime 577008
- itsplit 1
- acceleration/energy drift too large 3.28643854525381
- 16.9459737999462 split increased to 2 itime 577532
- itsplit 1
- acceleration/energy drift too large 2.95839716723756
- 19.2974267331848 split increased to 2 itime 578299
- itsplit 1
- acceleration/energy drift too large 5.81997251798191
- 15.6667366752339 split increased to 2 itime 578493
- itsplit 1
- acceleration/energy drift too large 3.48459178352279
- 14.9266720901950 split increased to 2 itime 579225
- itsplit 1
- acceleration/energy drift too large 13.7251441580511
- 83.1693201180353 split increased to 2 itime 581689
- itsplit 1
- acceleration/energy drift too large 3.50760731700830
- 11.6473558376562 split increased to 2 itime 582007
- itsplit 1
- acceleration/energy drift too large 3.27923255810349
- 17.2739375586633 split increased to 2 itime 582044
- itsplit 1
- acceleration/energy drift too large 2.32086410732743
- 11.7303843680063 split increased to 2 itime 582131
- itsplit 1
- acceleration/energy drift too large 1.64687033180033
- 13.0770532939428 split increased to 2 itime 583017
- itsplit 1
- acceleration/energy drift too large 7.15685786998817
- 23.9896443636178 split increased to 2 itime 583555
- itsplit 1
- acceleration/energy drift too large 2.43675816113552
- 14.4562072529101 split increased to 2 itime 583556
- itsplit 1
- acceleration/energy drift too large 2.61012515337766
- 21.3193850112083 split increased to 2 itime 584130
- itsplit 1
- acceleration/energy drift too large 2.77317764221896
- 15.5157664619331 split increased to 2 itime 586140
- itsplit 1
- acceleration/energy drift too large 2.41866022202931
- 10.5865252856427 split increased to 2 itime 586233
- itsplit 1
- acceleration/energy drift too large 6.02950707449041
- 22.3707802562223 split increased to 2 itime 586933
- itsplit 1
- acceleration/energy drift too large 5.13643172748779
- 15.7264187094901 split increased to 2 itime 587066
- itsplit 1
- acceleration/energy drift too large 2.86565350779000
- 14.0258079763188 split increased to 2 itime 587267
- itsplit 1
- acceleration/energy drift too large 3.60748899172053
- 16.6118182660075 split increased to 2 itime 587522
- itsplit 1
- acceleration/energy drift too large 2.89715010258460
- 15.4734431709545 split increased to 2 itime 587715
- itsplit 1
- acceleration/energy drift too large 2.73624002781895
- 11.3659808582786 split increased to 2 itime 589283
- itsplit 1
- acceleration/energy drift too large 4.63314860651889
- 19.5059934063783 split increased to 2 itime 589423
- itsplit 1
- acceleration/energy drift too large 3.78841225335529
- 11.7407192292669 split increased to 2 itime 589439
- itsplit 1
- acceleration/energy drift too large 3.43705033943645
- 13.2359207393840 split increased to 2 itime 589707
- itsplit 1
- acceleration/energy drift too large 6.01090090755401
- 16.9237582489499 split increased to 2 itime 589773
- itsplit 1
- acceleration/energy drift too large 6.08372077980445
- 14.8411270843003 split increased to 2 itime 589780
- itsplit 1
- acceleration/energy drift too large 2.47645235877464
- 16.0610479982983 split increased to 2 itime 589781
- itsplit 1
- acceleration/energy drift too large 3.83621357893593
- 16.0376715411910 split increased to 2 itime 593076
- itsplit 1
- acceleration/energy drift too large 2.86916728074083
- 18.4363552986017 split increased to 2 itime 593480
- itsplit 1
- acceleration/energy drift too large 3.98869822545720
- 17.7868674122062 split increased to 2 itime 594524
- itsplit 1
- acceleration/energy drift too large 4.63749766789932
- 16.0839694610795 split increased to 2 itime 594574
- itsplit 1
- acceleration/energy drift too large 2.41391982523621
- 14.7971190021264 split increased to 2 itime 595027
- itsplit 1
- acceleration/energy drift too large 3.00813134160393
- 10.8179363274071 split increased to 2 itime 595453
- itsplit 1
- acceleration/energy drift too large 5.48395278199503
- 20.7136169943632 split increased to 2 itime 596064
- itsplit 1
- acceleration/energy drift too large 3.51163075698958
- 12.5492787586556 split increased to 2 itime 596076
- itsplit 1
- acceleration/energy drift too large 4.66035840547395
- 11.3375348174304 split increased to 2 itime 597469
- itsplit 1
- acceleration/energy drift too large 3.93737093129494
- 16.6011628452674 split increased to 2 itime 597474
- itsplit 1
- acceleration/energy drift too large 4.02003887033967
- 12.4515520434023 split increased to 2 itime 597660
- itsplit 1
- acceleration/energy drift too large 3.16871837796467
- 13.3445464973711 split increased to 2 itime 597685
- itsplit 1
- acceleration/energy drift too large 2.63213636543151
- 11.6412359757452 split increased to 2 itime 599844
- itsplit 1
- REMD synchro at 600000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 277.093750000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.33333 6
-ACC 2 260.00000 0.33333 6
-ACC 3 270.00000 1.00000 6
-ACC 4 280.00000 0.66667 6
-ACC 5 290.00000 0.33333 6
-ACC 6 300.00000 0.66667 6
-ACC 7 310.00000 0.66667 6
-ACC 8 320.00000 0.33333 6
-ACC 9 330.00000 1.00000 6
-ACC 10 340.00000 0.50000 6
-ACC 11 350.00000 1.00000 6
-ACC 12 360.00000 1.00000 6
-ACC 13 370.00000 0.83333 6
-ACC 14 380.00000 0.83333 6
-ACC 15 390.00000 0.83333 6
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 7.01611464883391
- 44.3108189806254 split increased to 2 itime 601387
- itsplit 1
- acceleration/energy drift too large 5.69333424049076
- 10.3163268292654 split increased to 2 itime 601403
- itsplit 1
- acceleration/energy drift too large 4.16917560536961
- 10.8427023909753 split increased to 2 itime 601711
- itsplit 1
- acceleration/energy drift too large 5.35440879182324
- 28.4311634772663 split increased to 2 itime 602360
- itsplit 1
- acceleration/energy drift too large 4.48804727528191
- 11.2325500361377 split increased to 2 itime 602451
- itsplit 1
- acceleration/energy drift too large 3.43990955306464
- 10.1672216914247 split increased to 2 itime 602519
- itsplit 1
- acceleration/energy drift too large 5.70808053562732
- 11.5910532056009 split increased to 2 itime 604307
- itsplit 1
- acceleration/energy drift too large 5.47660466565129
- 26.3638007120320 split increased to 2 itime 604766
- itsplit 1
- acceleration/energy drift too large 2.39706342402944
- 12.9398969113297 split increased to 2 itime 604770
- itsplit 1
- acceleration/energy drift too large 3.14563232042270
- 16.2269576200364 split increased to 2 itime 604771
- itsplit 1
- acceleration/energy drift too large 3.44497706677758
- 13.3478903836961 split increased to 2 itime 604773
- itsplit 1
- acceleration/energy drift too large 5.28734884359665
- 31.9169402442888 split increased to 2 itime 604922
- itsplit 1
- acceleration/energy drift too large 5.83948179762637
- 20.1510828891808 split increased to 2 itime 604956
- itsplit 1
- acceleration/energy drift too large 3.58154961261564
- 29.5493332576752 split increased to 2 itime 605157
- itsplit 1
- acceleration/energy drift too large 3.21590251787873
- 11.9840988297477 split increased to 2 itime 605187
- itsplit 1
- acceleration/energy drift too large 3.39344636872984
- 13.3225561141630 split increased to 2 itime 606060
- itsplit 1
- acceleration/energy drift too large 3.28524809087988
- 11.0463691404064 split increased to 2 itime 606158
- itsplit 1
- acceleration/energy drift too large 2.46838488797357
- 11.3078408273286 split increased to 2 itime 606500
- itsplit 1
- acceleration/energy drift too large 3.06744166322062
- 17.1474926660124 split increased to 2 itime 606669
- itsplit 1
- acceleration/energy drift too large 4.64026065121936
- 14.2522661116315 split increased to 2 itime 606702
- itsplit 1
- acceleration/energy drift too large 3.16764544630323
- 11.7583156065221 split increased to 2 itime 606726
- itsplit 1
- acceleration/energy drift too large 4.66786541890788
- 10.9822644946310 split increased to 2 itime 606727
- itsplit 1
- acceleration/energy drift too large 4.74019081154017
- 23.8003662942331 split increased to 2 itime 607510
- itsplit 1
- acceleration/energy drift too large 4.66236926285537
- 29.1085087213740 split increased to 2 itime 607578
- itsplit 1
- acceleration/energy drift too large 2.77756234896973
- 17.7868745705893 split increased to 2 itime 607692
- itsplit 1
- acceleration/energy drift too large 2.84883714639050
- 19.9478553482221 split increased to 2 itime 608312
- itsplit 1
- acceleration/energy drift too large 3.53160122879718
- 12.5962899897486 split increased to 2 itime 608387
- itsplit 1
- acceleration/energy drift too large 2.33385373566345
- 10.1024071661288 split increased to 2 itime 608415
- itsplit 1
- acceleration/energy drift too large 5.56107298895505
- 30.6517930214951 split increased to 2 itime 609168
- itsplit 1
- acceleration/energy drift too large 5.50582967897067
- 23.0723098916497 split increased to 2 itime 610951
- itsplit 1
- acceleration/energy drift too large 5.08559012744575
- 20.2368257655558 split increased to 2 itime 611276
- itsplit 1
- acceleration/energy drift too large 5.48599512431033
- 21.2366813104581 split increased to 2 itime 611412
- itsplit 1
- acceleration/energy drift too large 4.28485971507573
- 14.9819523147081 split increased to 2 itime 612726
- itsplit 1
- acceleration/energy drift too large 4.41954986475502
- 15.9390654926144 split increased to 2 itime 612752
- itsplit 1
- acceleration/energy drift too large 6.38121746961199
- 18.4983527608401 split increased to 2 itime 613048
- itsplit 1
- acceleration/energy drift too large 5.31948613696339
- 36.0415184689782 split increased to 2 itime 613340
- itsplit 1
- acceleration/energy drift too large 5.94743040221702
- 25.2530087626529 split increased to 2 itime 613546
- itsplit 1
- acceleration/energy drift too large 5.44936880944909
- 12.7232886367468 split increased to 2 itime 617290
- itsplit 1
- acceleration/energy drift too large 4.12066793546654
- 15.8114240724834 split increased to 2 itime 618143
- itsplit 1
- acceleration/energy drift too large 10.8229962009036
- 66.6991359723763 split increased to 2 itime 618419
- itsplit 1
- acceleration/energy drift too large 5.48929827706529
- 13.8706077252812 split increased to 2 itime 618622
- itsplit 1
- acceleration/energy drift too large 4.70070977011950
- 18.2789850053721 split increased to 2 itime 619186
- itsplit 1
- acceleration/energy drift too large 7.05546238999264
- 17.4773737794607 split increased to 2 itime 619640
- itsplit 1
- acceleration/energy drift too large 3.82522694402992
- 15.2087412727628 split increased to 2 itime 619907
- itsplit 1
- acceleration/energy drift too large 4.49011694859123
- 10.3650071973379 split increased to 2 itime 621584
- itsplit 1
- acceleration/energy drift too large 3.18478992178142
- 17.9840849716397 split increased to 2 itime 622186
- itsplit 1
- acceleration/energy drift too large 4.44770134326738
- 16.0218159993251 split increased to 2 itime 623026
- itsplit 1
- acceleration/energy drift too large 3.57316351360784
- 11.0399025516856 split increased to 2 itime 623284
- itsplit 1
- acceleration/energy drift too large 6.51212376695020
- 16.4470187761603 split increased to 2 itime 623992
- itsplit 1
- acceleration/energy drift too large 11.5112229520201
- 47.7420705103172 split increased to 2 itime 625061
- itsplit 1
- acceleration/energy drift too large 2.84191768254016
- 11.8704055174515 split increased to 2 itime 625062
- itsplit 1
- acceleration/energy drift too large 2.38963857434066
- 17.1227200350575 split increased to 2 itime 625202
- itsplit 1
- acceleration/energy drift too large 3.15468649133609
- 11.0545510277622 split increased to 2 itime 626338
- itsplit 1
- acceleration/energy drift too large 8.41484172183330
- 39.7728346210958 split increased to 2 itime 626484
- itsplit 1
- acceleration/energy drift too large 5.17975557333606
- 20.8879377082388 split increased to 2 itime 627187
- itsplit 1
- acceleration/energy drift too large 4.32563097210714
- 12.7214110850306 split increased to 2 itime 627845
- itsplit 1
- acceleration/energy drift too large 5.72519385479251
- 14.2079521774683 split increased to 2 itime 628147
- itsplit 1
- acceleration/energy drift too large 3.15041265214688
- 13.3229627870387 split increased to 2 itime 628201
- itsplit 1
- acceleration/energy drift too large 1.56911078218525
- 10.1520272384926 split increased to 2 itime 628259
- itsplit 1
- acceleration/energy drift too large 5.43514594073498
- 27.9586512562069 split increased to 2 itime 628391
- itsplit 1
- acceleration/energy drift too large 2.49825465329791
- 11.5826569348256 split increased to 2 itime 629720
- itsplit 1
- acceleration/energy drift too large 1.77730857956000
- 10.1411844054756 split increased to 2 itime 629749
- itsplit 1
- acceleration/energy drift too large 2.77029335537128
- 10.1796357188216 split increased to 2 itime 629849
- itsplit 1
- acceleration/energy drift too large 5.77958538136666
- 40.8766887743410 split increased to 2 itime 633917
- itsplit 1
- acceleration/energy drift too large 1.88144448230143
- 14.2637064350191 split increased to 2 itime 635772
- itsplit 1
- acceleration/energy drift too large 4.85708982862033
- 17.3666863847327 split increased to 2 itime 635797
- itsplit 1
- acceleration/energy drift too large 3.55146321580549
- 17.1834126790529 split increased to 2 itime 635798
- itsplit 1
- acceleration/energy drift too large 3.66981776368006
- 11.6894397266654 split increased to 2 itime 635810
- itsplit 1
- acceleration/energy drift too large 4.56604565392761
- 10.1426429243147 split increased to 2 itime 636472
- itsplit 1
- acceleration/energy drift too large 6.13617227675648
- 11.3999939620802 split increased to 2 itime 636710
- itsplit 1
- acceleration/energy drift too large 3.26669422548217
- 12.2932157764686 split increased to 2 itime 637150
- itsplit 1
- acceleration/energy drift too large 6.28056261063517
- 17.4945844289190 split increased to 2 itime 637775
- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
- acceleration/energy drift too large 2.22016379399136
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- itsplit 1
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- itsplit 1
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- itsplit 1
- acceleration/energy drift too large 3.65470321033608
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- itsplit 1
- acceleration/energy drift too large 5.40754308168593
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- acceleration/energy drift too large 3.34686269150225
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- itsplit 1
- acceleration/energy drift too large 3.23594427010844
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- itsplit 1
- acceleration/energy drift too large 3.14503191883026
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- itsplit 1
- acceleration/energy drift too large 2.64583167655565
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- acceleration/energy drift too large 5.63752233242512
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- 26.3566914290766 split increased to 2 itime 646010
- itsplit 1
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- itsplit 1
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- 17.9284063279215 split increased to 2 itime 646670
- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
- acceleration/energy drift too large 8.47049960575022
- 43.3415503405915 split increased to 2 itime 655779
- itsplit 1
- acceleration/energy drift too large 4.01227580520334
- 11.0754398113316 split increased to 2 itime 657660
- itsplit 1
- acceleration/energy drift too large 4.10398906206596
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- itsplit 1
- acceleration/energy drift too large 5.43350283471342
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- itsplit 1
- acceleration/energy drift too large 3.19135645706183
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- itsplit 1
- acceleration/energy drift too large 15.6926574742908
- 105.848141537057 split increased to 2 itime 659544
- itsplit 1
- acceleration/energy drift too large 3.74457962674912
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- itsplit 1
- acceleration/energy drift too large 10.6704725334733
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- itsplit 1
- acceleration/energy drift too large 5.56116061051862
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- itsplit 1
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- 23.8293468354317 split increased to 2 itime 666795
- itsplit 1
- acceleration/energy drift too large 7.17702737918142
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- itsplit 1
- acceleration/energy drift too large 2.84195015687514
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- acceleration/energy drift too large 6.38928605742042
- 28.3493769783425 split increased to 2 itime 668189
- itsplit 1
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- itsplit 1
- acceleration/energy drift too large 9.38050589471598
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- 11.8048622376972 split increased to 2 itime 674972
- itsplit 1
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- itsplit 1
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- itsplit 1
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- 10.2918438383760 split increased to 2 itime 675710
- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- 26.9426955829631 split increased to 2 itime 677976
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- acceleration/energy drift too large 4.41966706868678
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- itsplit 1
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- 10.8756007901566 split increased to 2 itime 682958
- itsplit 1
- acceleration/energy drift too large 6.18784172241043
- 21.5969058413403 split increased to 2 itime 684248
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- 26.9211757022806 split increased to 2 itime 684579
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- itsplit 1
- acceleration/energy drift too large 4.42239241717514
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- itsplit 1
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- 15.0909875222543 split increased to 2 itime 685139
- itsplit 1
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- 13.6617036603982 split increased to 2 itime 687171
- itsplit 1
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- 15.9465871620691 split increased to 2 itime 688847
- itsplit 1
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- 27.9641468553357 split increased to 2 itime 691819
- itsplit 1
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- 15.0884615818616 split increased to 2 itime 691967
- itsplit 1
- acceleration/energy drift too large 12.7542628484413
- 80.5915923751115 split increased to 2 itime 693464
- itsplit 1
- acceleration/energy drift too large 2.46152870737728
- 13.4416408581845 split increased to 4 itime 693464
- itsplit 2
- acceleration/energy drift too large 2.99850952849742
- 11.0402662848610 split increased to 2 itime 694782
- itsplit 1
- acceleration/energy drift too large 3.13891222207459
- 10.9763470731391 split increased to 2 itime 694928
- itsplit 1
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- 11.2574352582705 split increased to 2 itime 695881
- itsplit 1
- acceleration/energy drift too large 11.5392592464601
- 46.7179899087055 split increased to 2 itime 695988
- itsplit 1
- acceleration/energy drift too large 4.05589533491332
- 11.1019256833258 split increased to 2 itime 696360
- itsplit 1
- acceleration/energy drift too large 4.04016195933642
- 13.5565003538256 split increased to 2 itime 696543
- itsplit 1
- acceleration/energy drift too large 5.13055564882739
- 11.8403696111624 split increased to 2 itime 697755
- itsplit 1
- acceleration/energy drift too large 5.50811650581822
- 12.9188615726065 split increased to 2 itime 697815
- itsplit 1
- acceleration/energy drift too large 6.03386481305778
- 11.4818797012653 split increased to 2 itime 698157
- itsplit 1
- acceleration/energy drift too large 3.46978420741312
- 11.2490304784422 split increased to 2 itime 698237
- itsplit 1
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- 12.2792013043048 split increased to 2 itime 698243
- itsplit 1
- acceleration/energy drift too large 2.90222079265304
- 10.4687758492199 split increased to 2 itime 698261
- itsplit 1
- acceleration/energy drift too large 2.58037348929376
- 10.7597708647391 split increased to 2 itime 698454
- itsplit 1
- acceleration/energy drift too large 5.15051772916233
- 21.6713159081515 split increased to 2 itime 698846
- itsplit 1
- acceleration/energy drift too large 7.78160125270601
- 21.9741740914276 split increased to 2 itime 699904
- itsplit 1
- REMD synchro at 700000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 322.960937500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.28571 7
-ACC 2 260.00000 0.42857 7
-ACC 3 270.00000 0.85714 7
-ACC 4 280.00000 0.71429 7
-ACC 5 290.00000 0.42857 7
-ACC 6 300.00000 0.57143 7
-ACC 7 310.00000 0.71429 7
-ACC 8 320.00000 0.42857 7
-ACC 9 330.00000 0.85714 7
-ACC 10 340.00000 0.57143 7
-ACC 11 350.00000 0.85714 7
-ACC 12 360.00000 1.00000 7
-ACC 13 370.00000 0.85714 7
-ACC 14 380.00000 0.85714 7
-ACC 15 390.00000 0.85714 7
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 7.67693373168728
- 24.1237273929163 split increased to 2 itime 701245
- itsplit 1
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- 13.5071692432714 split increased to 2 itime 701596
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- 14.1633853438968 split increased to 2 itime 701665
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- 12.7432512900175 split increased to 2 itime 702231
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- 13.6507403658019 split increased to 2 itime 702915
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- 11.3535831649885 split increased to 2 itime 702977
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- 15.1169814450162 split increased to 2 itime 706420
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- itsplit 1
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- 15.0028129813259 split increased to 2 itime 711098
- itsplit 1
- acceleration/energy drift too large 14.1855427496511
- 82.5938503147797 split increased to 2 itime 711400
- itsplit 1
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- 15.9856451770510 split increased to 4 itime 711400
- itsplit 2
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- itsplit 1
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- itsplit 1
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- 10.1731051412207 split increased to 2 itime 711979
- itsplit 1
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- 10.5905777248915 split increased to 2 itime 712012
- itsplit 1
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- 12.2926050583025 split increased to 2 itime 712026
- itsplit 1
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- itsplit 1
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- 11.6247694970408 split increased to 2 itime 712037
- itsplit 1
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- 10.9432636237660 split increased to 2 itime 712042
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- itsplit 1
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- 32.3780238895325 split increased to 2 itime 712125
- itsplit 1
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- 20.3830576473611 split increased to 2 itime 714226
- itsplit 1
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- 11.0927040513228 split increased to 2 itime 714903
- itsplit 1
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- 10.3232100039911 split increased to 2 itime 714991
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- 12.6104734079862 split increased to 2 itime 715497
- itsplit 1
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- 22.4815653910135 split increased to 2 itime 716535
- itsplit 1
- acceleration/energy drift too large 2.49489556564882
- 12.7901200730504 split increased to 2 itime 717943
- itsplit 1
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- 10.9633239375317 split increased to 2 itime 718613
- itsplit 1
- acceleration/energy drift too large 7.25611325215267
- 14.6787223409925 split increased to 2 itime 718630
- itsplit 1
- acceleration/energy drift too large 3.80220383524772
- 10.4316763575174 split increased to 2 itime 719612
- itsplit 1
- acceleration/energy drift too large 2.60738127087796
- 13.4034967885825 split increased to 2 itime 720142
- itsplit 1
- acceleration/energy drift too large 7.80423135416967
- 22.7294286094576 split increased to 2 itime 721691
- itsplit 1
- acceleration/energy drift too large 4.07736072370749
- 11.5998014061472 split increased to 2 itime 725105
- itsplit 1
- acceleration/energy drift too large 6.71553531695080
- 15.2840594735351 split increased to 2 itime 726182
- itsplit 1
- acceleration/energy drift too large 5.78871960937658
- 10.0855625268078 split increased to 2 itime 727748
- itsplit 1
- acceleration/energy drift too large 6.47135344389304
- 10.8376946865450 split increased to 2 itime 729121
- itsplit 1
- acceleration/energy drift too large 3.96660848908059
- 10.9460928829030 split increased to 2 itime 729754
- itsplit 1
- acceleration/energy drift too large 6.38377250999456
- 15.5227734474289 split increased to 2 itime 731350
- itsplit 1
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- 29.7063094015699 split increased to 2 itime 733510
- itsplit 1
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- 10.2451811084433 split increased to 2 itime 734585
- itsplit 1
- acceleration/energy drift too large 7.74578195276920
- 21.9217641024811 split increased to 2 itime 735372
- itsplit 1
- acceleration/energy drift too large 7.65156556232088
- 39.2870553090929 split increased to 2 itime 735805
- itsplit 1
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- 64.5194457613362 split increased to 2 itime 735878
- itsplit 1
- acceleration/energy drift too large 8.03550604767881
- 27.5512115358554 split increased to 2 itime 736696
- itsplit 1
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- 11.1280779627393 split increased to 2 itime 737062
- itsplit 1
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- 10.7335475621378 split increased to 2 itime 737186
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- 13.5694283221621 split increased to 2 itime 738619
- itsplit 1
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- 18.0353050315433 split increased to 2 itime 738663
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- 17.9368029758824 split increased to 2 itime 738922
- itsplit 1
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- 85.8323024698531 split increased to 2 itime 739352
- itsplit 1
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- 10.7064583112147 split increased to 2 itime 741037
- itsplit 1
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- 10.9263051415674 split increased to 2 itime 741409
- itsplit 1
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- 11.0519524776125 split increased to 2 itime 741657
- itsplit 1
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- 10.7840174457438 split increased to 2 itime 742409
- itsplit 1
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- 10.2888290195464 split increased to 2 itime 743474
- itsplit 1
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- 14.1692671678362 split increased to 2 itime 743740
- itsplit 1
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- 22.4679264380568 split increased to 2 itime 744079
- itsplit 1
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- 11.1906886435218 split increased to 2 itime 744972
- itsplit 1
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- 10.6991323564660 split increased to 2 itime 745687
- itsplit 1
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- 12.1720443565747 split increased to 2 itime 745693
- itsplit 1
- acceleration/energy drift too large 4.93672595818167
- 13.3116754922214 split increased to 2 itime 745699
- itsplit 1
- acceleration/energy drift too large 4.03111552847982
- 13.3261015626339 split increased to 2 itime 745700
- itsplit 1
- acceleration/energy drift too large 3.76510953364186
- 11.1713528681514 split increased to 2 itime 745705
- itsplit 1
- acceleration/energy drift too large 3.25602726839117
- 10.3976746916524 split increased to 2 itime 745706
- itsplit 1
- acceleration/energy drift too large 4.63032354681333
- 10.5154695424574 split increased to 2 itime 745711
- itsplit 1
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- 11.6217643206997 split increased to 2 itime 745712
- itsplit 1
- acceleration/energy drift too large 3.80690909274420
- 10.5121288255766 split increased to 2 itime 745721
- itsplit 1
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- 12.5593781109587 split increased to 2 itime 745722
- itsplit 1
- acceleration/energy drift too large 4.12205646477794
- 23.0133680450809 split increased to 2 itime 745748
- itsplit 1
- acceleration/energy drift too large 2.67452076574035
- 12.7364668707452 split increased to 2 itime 745796
- itsplit 1
- acceleration/energy drift too large 4.46069689362339
- 12.9543955162033 split increased to 2 itime 746470
- itsplit 1
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- 25.9792971068702 split increased to 2 itime 746940
- itsplit 1
- acceleration/energy drift too large 5.64747556462134
- 18.7088364788445 split increased to 2 itime 747050
- itsplit 1
- acceleration/energy drift too large 6.50372641883856
- 10.7286537133522 split increased to 2 itime 748041
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- 25.1125456468146 split increased to 2 itime 786080
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- 13.0515291742615 split increased to 2 itime 787962
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- 14.8595968853764 split increased to 2 itime 789618
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- acceleration/energy drift too large 6.30940218088089
- 15.6898930123500 split increased to 2 itime 789956
- itsplit 1
- acceleration/energy drift too large 2.64014415692489
- 12.9123858455282 split increased to 2 itime 790387
- itsplit 1
- acceleration/energy drift too large 5.18245678023443
- 11.3387144277993 split increased to 2 itime 792660
- itsplit 1
- acceleration/energy drift too large 3.26574007618713
- 10.5120624486394 split increased to 2 itime 792802
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- 15.6410141351750 split increased to 2 itime 793441
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- 20.8461783454793 split increased to 2 itime 793518
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- 26.5574521169231 split increased to 2 itime 793598
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- itsplit 1
- acceleration/energy drift too large 5.16718566284802
- 12.5060376200070 split increased to 2 itime 798148
- itsplit 1
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- 10.8826529480215 split increased to 2 itime 799094
- itsplit 1
- acceleration/energy drift too large 3.90656914531441
- 11.1030841391892 split increased to 2 itime 799119
- itsplit 1
- REMD synchro at 800000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 370.496093750000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 7.812500000000000E-003
- NREP 16
-ACC 1 250.00000 0.25000 8
-ACC 2 260.00000 0.37500 8
-ACC 3 270.00000 0.75000 8
-ACC 4 280.00000 0.75000 8
-ACC 5 290.00000 0.50000 8
-ACC 6 300.00000 0.62500 8
-ACC 7 310.00000 0.62500 8
-ACC 8 320.00000 0.50000 8
-ACC 9 330.00000 0.75000 8
-ACC 10 340.00000 0.62500 8
-ACC 11 350.00000 0.87500 8
-ACC 12 360.00000 1.00000 8
-ACC 13 370.00000 0.87500 8
-ACC 14 380.00000 0.87500 8
-ACC 15 390.00000 0.87500 8
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 7.00874419332574
- 11.7928727927577 split increased to 2 itime 800844
- itsplit 1
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- 16.1983279891554 split increased to 2 itime 812511
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- itsplit 1
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- 11.1015238302197 split increased to 2 itime 812518
- itsplit 1
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- 17.3814587367973 split increased to 2 itime 812520
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- 10.9277505844337 split increased to 2 itime 812533
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- 10.4814606965340 split increased to 2 itime 812536
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- 11.9845752117410 split increased to 2 itime 812538
- itsplit 1
- acceleration/energy drift too large 8.36993482940105
- 16.2033036014972 split increased to 2 itime 812539
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- 13.3170942538107 split increased to 2 itime 812540
- itsplit 1
- acceleration/energy drift too large 9.09532383885328
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- 12.2839595062642 split increased to 2 itime 812543
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- 16.1939118975046 split increased to 2 itime 812547
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- 11.8772985651605 split increased to 2 itime 812566
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- 12.7211088670147 split increased to 2 itime 812604
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- 30.6525410747142 split increased to 2 itime 812608
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- 12.5768927669923 split increased to 2 itime 812610
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- 10.0132481529125 split increased to 2 itime 812645
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- 10.1471847680077 split increased to 2 itime 812658
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- 10.7906718109920 split increased to 2 itime 812671
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- 10.8497842102584 split increased to 2 itime 812672
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- 10.3146737372451 split increased to 2 itime 812673
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- 13.2075296814665 split increased to 2 itime 812677
- itsplit 1
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- 11.2624654939905 split increased to 2 itime 812687
- itsplit 1
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- 54.6201412977802 split increased to 2 itime 813231
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- 18.6080611093957 split increased to 2 itime 813444
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- 11.9234250122996 split increased to 2 itime 813821
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- 12.1074606544967 split increased to 2 itime 814055
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- 10.6466051797086 split increased to 2 itime 814078
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- 16.3187558107524 split increased to 2 itime 814908
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- 10.7361665575066 split increased to 2 itime 815054
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- 10.2518056377133 split increased to 2 itime 815123
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- 11.9369025884533 split increased to 2 itime 815131
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- 10.3562324355808 split increased to 2 itime 815133
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- 13.2539124852317 split increased to 2 itime 815137
- itsplit 1
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- 25.8624476209148 split increased to 2 itime 815140
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- 14.0528266494940 split increased to 2 itime 815143
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- 14.8054011496486 split increased to 2 itime 815144
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- acceleration/energy drift too large 6.43830247242766
- 13.5153094884764 split increased to 2 itime 881694
- itsplit 1
- acceleration/energy drift too large 6.23424169883068
- 16.0694557272369 split increased to 2 itime 882565
- itsplit 1
- acceleration/energy drift too large 3.00129054725997
- 12.5424350648785 split increased to 2 itime 882616
- itsplit 1
- acceleration/energy drift too large 2.64632954261225
- 11.4482186586230 split increased to 2 itime 882637
- itsplit 1
- acceleration/energy drift too large 2.03798771559294
- 10.8170647412822 split increased to 2 itime 882821
- itsplit 1
- acceleration/energy drift too large 2.93770528230155
- 10.8554139349772 split increased to 2 itime 882826
- itsplit 1
- acceleration/energy drift too large 3.68870639297268
- 11.5061829305108 split increased to 2 itime 882877
- itsplit 1
- acceleration/energy drift too large 3.71427960472610
- 21.1676012119596 split increased to 2 itime 883245
- itsplit 1
- acceleration/energy drift too large 5.13779149477282
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- itsplit 1
- acceleration/energy drift too large 2.39493555602771
- 11.4600831097461 split increased to 2 itime 884378
- itsplit 1
- acceleration/energy drift too large 6.33588345588591
- 15.6473331344997 split increased to 2 itime 884935
- itsplit 1
- acceleration/energy drift too large 4.56358235999393
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- itsplit 1
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- 10.9077368686268 split increased to 2 itime 885197
- itsplit 1
- acceleration/energy drift too large 3.59163475371097
- 10.7414490848442 split increased to 2 itime 885844
- itsplit 1
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- 20.5906411499767 split increased to 2 itime 885919
- itsplit 1
- acceleration/energy drift too large 5.31966423852916
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- itsplit 1
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- 10.6425015729690 split increased to 2 itime 887332
- itsplit 1
- acceleration/energy drift too large 9.59784482132046
- 25.0759581404714 split increased to 2 itime 887514
- itsplit 1
- acceleration/energy drift too large 5.92848984927603
- 38.3959018713859 split increased to 2 itime 887707
- itsplit 1
- acceleration/energy drift too large 2.06845978277478
- 10.5430082853768 split increased to 2 itime 889138
- itsplit 1
- acceleration/energy drift too large 2.83414016243626
- 11.8018460266457 split increased to 2 itime 889222
- itsplit 1
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- 14.8910340409304 split increased to 2 itime 889240
- itsplit 1
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- itsplit 1
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- 15.0429765367215 split increased to 2 itime 891086
- itsplit 1
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- 18.1413160621814 split increased to 2 itime 891387
- itsplit 1
- acceleration/energy drift too large 2.89969614810145
- 12.5521838483630 split increased to 2 itime 893393
- itsplit 1
- acceleration/energy drift too large 7.38575339068290
- 27.2347153498468 split increased to 2 itime 893480
- itsplit 1
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- 10.5875732624885 split increased to 2 itime 894036
- itsplit 1
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- 10.0317738019304 split increased to 2 itime 894775
- itsplit 1
- acceleration/energy drift too large 2.41860265002419
- 10.0778580103964 split increased to 2 itime 895254
- itsplit 1
- acceleration/energy drift too large 6.12301061561256
- 11.6802293505378 split increased to 2 itime 896376
- itsplit 1
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- 40.6100154709416 split increased to 2 itime 896752
- itsplit 1
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- 15.9062543336785 split increased to 2 itime 896788
- itsplit 1
- acceleration/energy drift too large 7.65531306146650
- 38.5476251636030 split increased to 2 itime 897804
- itsplit 1
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- 12.2394916455316 split increased to 2 itime 897984
- itsplit 1
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- 14.0372787991910 split increased to 2 itime 898141
- itsplit 1
- acceleration/energy drift too large 2.99385443794211
- 10.5579887350577 split increased to 2 itime 898191
- itsplit 1
- acceleration/energy drift too large 3.12642648554429
- 10.6196226037166 split increased to 2 itime 898200
- itsplit 1
- acceleration/energy drift too large 2.90557241593064
- 10.0920384231076 split increased to 2 itime 898243
- itsplit 1
- acceleration/energy drift too large 2.15996185085474
- 10.1274803261365 split increased to 2 itime 898248
- itsplit 1
- acceleration/energy drift too large 2.62612152906742
- 10.9386562989034 split increased to 2 itime 898250
- itsplit 1
- acceleration/energy drift too large 2.29864435350013
- 10.0601373091055 split increased to 2 itime 898259
- itsplit 1
- acceleration/energy drift too large 3.52782753785405
- 10.9966882982924 split increased to 2 itime 898277
- itsplit 1
- acceleration/energy drift too large 4.79656554452478
- 12.4855347661078 split increased to 2 itime 898280
- itsplit 1
- acceleration/energy drift too large 2.31520404726971
- 10.4127904236326 split increased to 2 itime 898282
- itsplit 1
- acceleration/energy drift too large 3.74575973075621
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- itsplit 1
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- 15.0649600715318 split increased to 2 itime 898836
- itsplit 1
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- 10.7719585156443 split increased to 2 itime 899315
- itsplit 1
- acceleration/energy drift too large 17.8859032616243
- 106.266942735515 split increased to 2 itime 899371
- itsplit 1
- acceleration/energy drift too large 4.93612276327650
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- itsplit 1
- acceleration/energy drift too large 10.7881199039967
- 26.0999504533117 split increased to 2 itime 899748
- itsplit 1
- acceleration/energy drift too large 6.60397918733171
- 10.4484620365785 split increased to 2 itime 899967
- itsplit 1
- REMD synchro at 900000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 418.390625000000 0.000000000000000E+000
- REMD writing rst time= 7.812500000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.22222 9
-ACC 2 260.00000 0.44444 9
-ACC 3 270.00000 0.77778 9
-ACC 4 280.00000 0.66667 9
-ACC 5 290.00000 0.55556 9
-ACC 6 300.00000 0.66667 9
-ACC 7 310.00000 0.55556 9
-ACC 8 320.00000 0.55556 9
-ACC 9 330.00000 0.77778 9
-ACC 10 340.00000 0.66667 9
-ACC 11 350.00000 0.88889 9
-ACC 12 360.00000 1.00000 9
-ACC 13 370.00000 0.77778 9
-ACC 14 380.00000 0.88889 9
-ACC 15 390.00000 0.88889 9
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 7.19363526093023
- 26.4376444688116 split increased to 2 itime 900044
- itsplit 1
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- 21.9658167318826 split increased to 2 itime 900346
- itsplit 1
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- 11.9360471099954 split increased to 2 itime 901378
- itsplit 1
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- 14.1018812225351 split increased to 2 itime 902498
- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- 25.1133574631307 split increased to 2 itime 903804
- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- 34.9090426477884 split increased to 2 itime 907517
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- 32.8866328107412 split increased to 2 itime 907596
- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
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- itsplit 1
- acceleration/energy drift too large 1.82745687227273
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- itsplit 1
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- itsplit 1
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- 12.8229104374460 split increased to 2 itime 913880
- itsplit 1
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- 10.0495309005863 split increased to 2 itime 915275
- itsplit 1
- acceleration/energy drift too large 13.1566936484644
- 61.9485232683799 split increased to 2 itime 915285
- itsplit 1
- acceleration/energy drift too large 9.56751163619143
- 41.7438456653892 split increased to 2 itime 915430
- itsplit 1
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- 11.4492086576488 split increased to 2 itime 915498
- itsplit 1
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- 14.0482140947185 split increased to 2 itime 915607
- itsplit 1
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- 10.7533911661877 split increased to 2 itime 915608
- itsplit 1
- acceleration/energy drift too large 3.95079701548853
- 12.1537483298018 split increased to 2 itime 915716
- itsplit 1
- acceleration/energy drift too large 1.76063093190684
- 10.0121717544294 split increased to 2 itime 915717
- itsplit 1
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- 10.3795404305913 split increased to 2 itime 916699
- itsplit 1
- acceleration/energy drift too large 3.18090985794674
- 10.1186778852343 split increased to 2 itime 916716
- itsplit 1
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- 11.0083147315511 split increased to 2 itime 916736
- itsplit 1
- acceleration/energy drift too large 5.41401834887136
- 16.3250059968395 split increased to 2 itime 917065
- itsplit 1
- acceleration/energy drift too large 6.24654337262521
- 15.9467177506748 split increased to 2 itime 917088
- itsplit 1
- acceleration/energy drift too large 3.42123613024447
- 10.8293378813490 split increased to 2 itime 920360
- itsplit 1
- acceleration/energy drift too large 4.52348937499026
- 17.4160819846422 split increased to 2 itime 920481
- itsplit 1
- acceleration/energy drift too large 5.58307849409111
- 12.8384864984895 split increased to 2 itime 920508
- itsplit 1
- acceleration/energy drift too large 3.76293060028863
- 10.4230197580210 split increased to 2 itime 920938
- itsplit 1
- acceleration/energy drift too large 5.72487089244271
- 10.1269518764896 split increased to 2 itime 921451
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- 11.2928420728845 split increased to 2 itime 923134
- itsplit 1
- acceleration/energy drift too large 10.6418438989357
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- 10.5898567931776 split increased to 2 itime 923312
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- 17.4005162816140 split increased to 2 itime 926661
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- acceleration/energy drift too large 9.66454130856915
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- 39.1036944602793 split increased to 2 itime 930952
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- 16.6264935256466 split increased to 2 itime 935355
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- 12.5334527792044 split increased to 2 itime 937381
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- itsplit 1
- acceleration/energy drift too large 11.9561132235887
- 68.4733647228573 split increased to 2 itime 939131
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- 29.9110279037852 split increased to 2 itime 939882
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- 13.6099161563810 split increased to 2 itime 940586
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- 11.8752740256946 split increased to 2 itime 941585
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- 14.9739269139566 split increased to 2 itime 942177
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- 28.0518863127247 split increased to 2 itime 943975
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- 10.6296578611728 split increased to 2 itime 945706
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- 30.8875539452810 split increased to 2 itime 945819
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- 21.1672333210082 split increased to 2 itime 948474
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- 10.0506206298953 split increased to 2 itime 948554
- itsplit 1
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- 21.7247458983374 split increased to 2 itime 948714
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- 15.0860189150167 split increased to 2 itime 950010
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- 10.8087432135634 split increased to 2 itime 950033
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- 35.8258031520426 split increased to 2 itime 950152
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- 10.3037992797257 split increased to 2 itime 950479
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- 30.1402888645638 split increased to 2 itime 950943
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- 14.0908256877974 split increased to 2 itime 952353
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- 11.1674513052506 split increased to 2 itime 961769
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- 12.0458681041903 split increased to 2 itime 962089
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- 38.5047773715209 split increased to 2 itime 962814
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- 16.3473324869437 split increased to 2 itime 962982
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- 10.9887896007083 split increased to 2 itime 962998
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- 11.5738328241628 split increased to 2 itime 963040
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- 12.6161424537020 split increased to 2 itime 963973
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- 11.7879794116842 split increased to 2 itime 965816
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- 11.8343337239808 split increased to 2 itime 965823
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- 18.5574543760521 split increased to 2 itime 967752
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- 51.1617106475574 split increased to 2 itime 972063
- itsplit 1
- acceleration/energy drift too large 4.55227006439797
- 14.6621376387094 split increased to 2 itime 973887
- itsplit 1
- acceleration/energy drift too large 5.79576004251907
- 10.3245668021406 split increased to 2 itime 973997
- itsplit 1
- acceleration/energy drift too large 5.46864502256276
- 11.2835176046246 split increased to 2 itime 974894
- itsplit 1
- acceleration/energy drift too large 3.82748289729853
- 14.8961586863026 split increased to 2 itime 974895
- itsplit 1
- acceleration/energy drift too large 2.24583373569801
- 10.1235734121834 split increased to 2 itime 975129
- itsplit 1
- acceleration/energy drift too large 8.20787125800904
- 26.9269317401577 split increased to 2 itime 975502
- itsplit 1
- acceleration/energy drift too large 3.97383169777160
- 15.8069500769206 split increased to 2 itime 975508
- itsplit 1
- acceleration/energy drift too large 5.27863868887135
- 11.8628414616925 split increased to 2 itime 975765
- itsplit 1
- acceleration/energy drift too large 2.52486758311415
- 12.0397478927813 split increased to 2 itime 975821
- itsplit 1
- acceleration/energy drift too large 3.94825550639467
- 11.6884111118321 split increased to 2 itime 975826
- itsplit 1
- acceleration/energy drift too large 4.42558661268700
- 18.5132758329079 split increased to 2 itime 977032
- itsplit 1
- acceleration/energy drift too large 3.29614207087839
- 12.0045314129445 split increased to 2 itime 978069
- itsplit 1
- acceleration/energy drift too large 3.47890541763180
- 11.1434369573966 split increased to 2 itime 978098
- itsplit 1
- acceleration/energy drift too large 6.55259268269142
- 30.8370102170399 split increased to 2 itime 978602
- itsplit 1
- acceleration/energy drift too large 2.94019769238794
- 10.1429174242077 split increased to 2 itime 979570
- itsplit 1
- acceleration/energy drift too large 5.90574632060437
- 22.9355639323596 split increased to 2 itime 979722
- itsplit 1
- acceleration/energy drift too large 2.73058838083181
- 10.3239075325505 split increased to 2 itime 980215
- itsplit 1
- acceleration/energy drift too large 3.58505527635360
- 10.6673710400190 split increased to 2 itime 980284
- itsplit 1
- acceleration/energy drift too large 7.03288997449475
- 36.1844328451115 split increased to 2 itime 980409
- itsplit 1
- acceleration/energy drift too large 5.21164852666080
- 30.6486759594224 split increased to 2 itime 981759
- itsplit 1
- acceleration/energy drift too large 5.36080237136695
- 12.2103086903814 split increased to 2 itime 982775
- itsplit 1
- acceleration/energy drift too large 4.57893384842436
- 15.4567936435162 split increased to 2 itime 982887
- itsplit 1
- acceleration/energy drift too large 2.06884256824741
- 13.0885150320346 split increased to 2 itime 983184
- itsplit 1
- acceleration/energy drift too large 7.62805236934620
- 24.6153125398548 split increased to 2 itime 983465
- itsplit 1
- acceleration/energy drift too large 5.55554314126233
- 35.8105646676478 split increased to 2 itime 983478
- itsplit 1
- acceleration/energy drift too large 3.71941446628352
- 10.6607602772641 split increased to 2 itime 983479
- itsplit 1
- acceleration/energy drift too large 4.68334213163411
- 23.6807500448967 split increased to 2 itime 983492
- itsplit 1
- acceleration/energy drift too large 4.49771787303815
- 11.8986687315346 split increased to 2 itime 983870
- itsplit 1
- acceleration/energy drift too large 3.53416897872721
- 12.0662969455353 split increased to 2 itime 984005
- itsplit 1
- acceleration/energy drift too large 7.50040157925854
- 33.9637754075882 split increased to 2 itime 984064
- itsplit 1
- acceleration/energy drift too large 6.76739633076494
- 11.5881989924572 split increased to 2 itime 984474
- itsplit 1
- acceleration/energy drift too large 5.83730629901757
- 34.8697292829203 split increased to 2 itime 984601
- itsplit 1
- acceleration/energy drift too large 2.85894760292279
- 12.1272024733112 split increased to 2 itime 985458
- itsplit 1
- acceleration/energy drift too large 4.16053886804174
- 10.8952614714032 split increased to 2 itime 986206
- itsplit 1
- acceleration/energy drift too large 2.62650039395365
- 10.4790943792781 split increased to 2 itime 986258
- itsplit 1
- acceleration/energy drift too large 3.41783660885226
- 13.9379720024929 split increased to 2 itime 986573
- itsplit 1
- acceleration/energy drift too large 5.00402058314798
- 14.5425624069117 split increased to 2 itime 986896
- itsplit 1
- acceleration/energy drift too large 2.54682746581876
- 11.4881415595367 split increased to 2 itime 986897
- itsplit 1
- acceleration/energy drift too large 2.56483516846129
- 11.9751650710013 split increased to 2 itime 987003
- itsplit 1
- acceleration/energy drift too large 3.24258291378299
- 11.0498770434785 split increased to 2 itime 987007
- itsplit 1
- acceleration/energy drift too large 4.44801738824107
- 10.9817200839115 split increased to 2 itime 987933
- itsplit 1
- acceleration/energy drift too large 6.47953793889234
- 16.8762767054426 split increased to 2 itime 987939
- itsplit 1
- acceleration/energy drift too large 2.74131846282361
- 11.9739061953253 split increased to 2 itime 987940
- itsplit 1
- acceleration/energy drift too large 5.21884756257283
- 16.0146323195793 split increased to 2 itime 988156
- itsplit 1
- acceleration/energy drift too large 6.98303064757951
- 52.5269086138375 split increased to 2 itime 988653
- itsplit 1
- acceleration/energy drift too large 7.44371664691160
- 17.1999209717626 split increased to 2 itime 988717
- itsplit 1
- acceleration/energy drift too large 3.41518530570218
- 11.7230712241242 split increased to 2 itime 989243
- itsplit 1
- acceleration/energy drift too large 4.86997826218766
- 23.7042923467332 split increased to 2 itime 989645
- itsplit 1
- acceleration/energy drift too large 6.56861396867082
- 16.3197831423529 split increased to 2 itime 989687
- itsplit 1
- acceleration/energy drift too large 3.47814528665630
- 10.1964822142602 split increased to 2 itime 989802
- itsplit 1
- acceleration/energy drift too large 5.83205218997564
- 31.6207589582694 split increased to 2 itime 990836
- itsplit 1
- acceleration/energy drift too large 10.1525046370308
- 40.5206722200691 split increased to 2 itime 991054
- itsplit 1
- acceleration/energy drift too large 4.70385478390376
- 21.4641406840745 split increased to 2 itime 991080
- itsplit 1
- acceleration/energy drift too large 7.05811533646673
- 45.6207028602283 split increased to 2 itime 991097
- itsplit 1
- acceleration/energy drift too large 5.88995059991438
- 10.4593199435289 split increased to 2 itime 991730
- itsplit 1
- acceleration/energy drift too large 4.79904589349359
- 15.2433834267384 split increased to 2 itime 991851
- itsplit 1
- acceleration/energy drift too large 6.03164547020882
- 25.6011054229065 split increased to 2 itime 992147
- itsplit 1
- acceleration/energy drift too large 4.27944235575244
- 13.4118808691173 split increased to 2 itime 992624
- itsplit 1
- acceleration/energy drift too large 3.79611835588981
- 10.8014395272193 split increased to 2 itime 993601
- itsplit 1
- acceleration/energy drift too large 9.81593007379842
- 43.8211427883116 split increased to 2 itime 993687
- itsplit 1
- acceleration/energy drift too large 5.12745320161781
- 12.7998418418219 split increased to 2 itime 993764
- itsplit 1
- acceleration/energy drift too large 4.98228140049519
- 28.3171900114535 split increased to 2 itime 994336
- itsplit 1
- acceleration/energy drift too large 8.93613981531363
- 42.0336053180690 split increased to 2 itime 994388
- itsplit 1
- acceleration/energy drift too large 3.79687233558780
- 10.2014508288714 split increased to 2 itime 994398
- itsplit 1
- acceleration/energy drift too large 4.63745639936406
- 12.3600092318219 split increased to 2 itime 994792
- itsplit 1
- acceleration/energy drift too large 4.34735930023412
- 11.2522827957382 split increased to 2 itime 995328
- itsplit 1
- acceleration/energy drift too large 5.55778162158401
- 36.1723208783007 split increased to 2 itime 995393
- itsplit 1
- acceleration/energy drift too large 2.34929096586190
- 14.0106400485427 split increased to 2 itime 996349
- itsplit 1
- acceleration/energy drift too large 3.40259633126558
- 14.5501924551923 split increased to 2 itime 996414
- itsplit 1
- acceleration/energy drift too large 4.72936963932838
- 26.0105105100737 split increased to 2 itime 996694
- itsplit 1
- acceleration/energy drift too large 2.21955470692259
- 12.3022724913458 split increased to 2 itime 997034
- itsplit 1
- acceleration/energy drift too large 3.39880195626370
- 12.1395913429617 split increased to 2 itime 997485
- itsplit 1
- acceleration/energy drift too large 3.81575568091670
- 17.9836623913959 split increased to 2 itime 997594
- itsplit 1
- acceleration/energy drift too large 4.22657043037710
- 14.1146354103959 split increased to 2 itime 997810
- itsplit 1
- acceleration/energy drift too large 3.82768911597785
- 10.5813534813134 split increased to 2 itime 997839
- itsplit 1
- acceleration/energy drift too large 3.70661799958021
- 11.6939790119966 split increased to 2 itime 997848
- itsplit 1
- acceleration/energy drift too large 6.19065081685500
- 20.2550466542341 split increased to 2 itime 998558
- itsplit 1
- acceleration/energy drift too large 5.61815481700118
- 23.2173197973107 split increased to 2 itime 998728
- itsplit 1
- REMD synchro at 1000000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- writing restart at the end of run
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.80934E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.65398E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 465.425781250000 sec
projects / unres.git / blobdiff