+++ /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
-Berendsen bath calculation
- Temperature: 300.00000
- Coupling constant (tau): 1.00000
-Momenta will be reset at zero every 1000 steps
-Velocities will be reset at random every 10000 steps
-
-============================== End of MD run setup =============================
-
- 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 6.250000000000000E-002
- acceleration/energy drift too large 6.01872884623843
- 20.2592193941127 split increased to 2 itime 139
- itsplit 1
- acceleration/energy drift too large 5.27112114968694
- 24.5947094282993 split increased to 2 itime 811
- itsplit 1
- acceleration/energy drift too large 4.11749741993015
- 10.0233573756981 split increased to 2 itime 812
- itsplit 1
- acceleration/energy drift too large 6.78156239205624
- 46.6376162381685 split increased to 2 itime 1036
- itsplit 1
- acceleration/energy drift too large 9.31079499697821
- 31.7226708145899 split increased to 2 itime 2891
- itsplit 1
- acceleration/energy drift too large 6.21988967563635
- 16.7074784854902 split increased to 2 itime 3759
- itsplit 1
- acceleration/energy drift too large 1.80361188606243
- 12.1415737284860 split increased to 2 itime 4945
- itsplit 1
- acceleration/energy drift too large 5.12402735643209
- 29.4650551506901 split increased to 2 itime 5095
- itsplit 1
- acceleration/energy drift too large 2.83404312115991
- 14.2652706563271 split increased to 2 itime 5279
- itsplit 1
- acceleration/energy drift too large 3.34004923031108
- 13.9147219048335 split increased to 2 itime 5456
- itsplit 1
- acceleration/energy drift too large 3.94199203323793
- 14.7105414366802 split increased to 2 itime 5684
- itsplit 1
- acceleration/energy drift too large 4.58176126929386
- 18.9652642544041 split increased to 2 itime 6659
- itsplit 1
- acceleration/energy drift too large 4.23308137134488
- 20.0605747926315 split increased to 2 itime 7737
- itsplit 1
- acceleration/energy drift too large 5.69874662777226
- 13.1487157869994 split increased to 2 itime 8176
- itsplit 1
- acceleration/energy drift too large 8.80799290368255
- 36.1731351413900 split increased to 2 itime 8328
- itsplit 1
- acceleration/energy drift too large 4.83324003078720
- 10.4766940200828 split increased to 2 itime 8736
- itsplit 1
- acceleration/energy drift too large 2.74481026144746
- 15.5635977279567 split increased to 2 itime 9154
- itsplit 1
-Velocities reset to random values, time 1999.80
- acceleration/energy drift too large 14.0404045922975
- 68.7798479910309 split increased to 2 itime 10160
- itsplit 1
- acceleration/energy drift too large 1.50316818806266
- 10.5002113048853 split increased to 2 itime 10590
- itsplit 1
- acceleration/energy drift too large 5.43166515803004
- 13.9130864336143 split increased to 2 itime 11052
- itsplit 1
- acceleration/energy drift too large 4.18833595053208
- 22.5560767264168 split increased to 2 itime 12025
- itsplit 1
- acceleration/energy drift too large 5.05652196479640
- 14.4921485139768 split increased to 2 itime 13325
- itsplit 1
- acceleration/energy drift too large 4.45939796981960
- 16.5366763212833 split increased to 2 itime 15176
- itsplit 1
- acceleration/energy drift too large 2.65463078527267
- 16.4090157418096 split increased to 2 itime 16444
- itsplit 1
- acceleration/energy drift too large 4.83718887683354
- 14.1174528410817 split increased to 2 itime 17097
- itsplit 1
- acceleration/energy drift too large 6.31119970893411
- 16.8460396165817 split increased to 2 itime 19697
- itsplit 1
- acceleration/energy drift too large 4.02987312329386
- 10.3471546915559 split increased to 2 itime 19819
- itsplit 1
- acceleration/energy drift too large 3.99202782706859
- 10.0203344095428 split increased to 2 itime 19834
- itsplit 1
-Velocities reset to random values, time 3999.80
- acceleration/energy drift too large 6.16108168523388
- 17.6884977232375 split increased to 2 itime 22438
- itsplit 1
- acceleration/energy drift too large 2.32814200502473
- 10.4235372979880 split increased to 4 itime 22438
- itsplit 1
- acceleration/energy drift too large 6.04820859670261
- 17.2116778245396 split increased to 2 itime 22949
- itsplit 1
- acceleration/energy drift too large 9.39321822080475
- 40.3009380499136 split increased to 2 itime 24190
- itsplit 1
- acceleration/energy drift too large 12.2349397254060
- 65.3702132086642 split increased to 2 itime 25430
- itsplit 1
- acceleration/energy drift too large 3.56592545350488
- 18.7333147770938 split increased to 2 itime 26054
- itsplit 1
- acceleration/energy drift too large 4.94539499627627
- 11.7236757967914 split increased to 2 itime 27422
- itsplit 1
- acceleration/energy drift too large 6.34859604644822
- 15.8808952575016 split increased to 2 itime 28830
- itsplit 1
- acceleration/energy drift too large 7.97849023708925
- 18.7636280341567 split increased to 2 itime 29314
- itsplit 1
-Velocities reset to random values, time 5999.80
- acceleration/energy drift too large 5.71322468319090
- 13.0840605575853 split increased to 2 itime 30269
- itsplit 1
- acceleration/energy drift too large 6.08204819236797
- 11.5030063880184 split increased to 2 itime 32467
- itsplit 1
- acceleration/energy drift too large 4.62814684819236
- 15.4269491395818 split increased to 2 itime 33071
- itsplit 1
- acceleration/energy drift too large 4.70153961675083
- 13.2205867635956 split increased to 2 itime 37548
- itsplit 1
- acceleration/energy drift too large 4.25311269514877
- 12.1931048233601 split increased to 2 itime 37870
- itsplit 1
-Velocities reset to random values, time 7999.80
- acceleration/energy drift too large 3.85720530076065
- 10.7533701949358 split increased to 2 itime 40923
- itsplit 1
- acceleration/energy drift too large 4.70796821872959
- 10.0261038188810 split increased to 2 itime 42324
- itsplit 1
- acceleration/energy drift too large 3.96818438961114
- 10.8885252102699 split increased to 2 itime 42612
- itsplit 1
- acceleration/energy drift too large 4.09393162352054
- 11.5790376309746 split increased to 2 itime 43050
- itsplit 1
- acceleration/energy drift too large 4.11712862523380
- 11.0072201435151 split increased to 2 itime 44766
- itsplit 1
- acceleration/energy drift too large 2.35382036918792
- 13.3099228493673 split increased to 2 itime 45474
- itsplit 1
- acceleration/energy drift too large 1.94630935135251
- 10.9177661801165 split increased to 2 itime 46476
- itsplit 1
- acceleration/energy drift too large 2.06980925461797
- 11.8933888628329 split increased to 2 itime 47581
- itsplit 1
- acceleration/energy drift too large 9.10461204955003
- 26.4122572834987 split increased to 2 itime 47995
- itsplit 1
- acceleration/energy drift too large 7.65514960946350
- 16.0520658295329 split increased to 2 itime 48706
- itsplit 1
- acceleration/energy drift too large 5.00524961909485
- 15.1658758532439 split increased to 2 itime 48825
- itsplit 1
-Velocities reset to random values, time 9999.80
- acceleration/energy drift too large 4.96256603098756
- 18.3691428119523 split increased to 2 itime 51876
- itsplit 1
- acceleration/energy drift too large 6.17016796366666
- 21.0175151708704 split increased to 2 itime 53149
- itsplit 1
- acceleration/energy drift too large 5.29951934386337
- 31.9533628880177 split increased to 2 itime 53272
- itsplit 1
- acceleration/energy drift too large 4.68375061639108
- 12.7060473695889 split increased to 2 itime 53395
- itsplit 1
- acceleration/energy drift too large 3.20466394431315
- 19.7717416088959 split increased to 2 itime 53446
- itsplit 1
- acceleration/energy drift too large 4.85961281423604
- 11.0926402202715 split increased to 2 itime 54681
- itsplit 1
- acceleration/energy drift too large 4.14153258922024
- 12.0395465482629 split increased to 2 itime 56699
- itsplit 1
- acceleration/energy drift too large 2.72601920768183
- 12.3525016323719 split increased to 2 itime 58003
- itsplit 1
- acceleration/energy drift too large 6.55696556129599
- 14.2429255435316 split increased to 2 itime 58834
- itsplit 1
-Velocities reset to random values, time 11999.80
- acceleration/energy drift too large 7.12474949730125
- 22.0427565925556 split increased to 2 itime 61766
- itsplit 1
- acceleration/energy drift too large 4.57337960000594
- 13.0230047455612 split increased to 2 itime 61925
- itsplit 1
- acceleration/energy drift too large 5.02909377016599
- 11.6681422766353 split increased to 2 itime 62314
- itsplit 1
- acceleration/energy drift too large 6.35545410294304
- 13.7955727228278 split increased to 2 itime 62315
- itsplit 1
- acceleration/energy drift too large 3.84637140197231
- 15.8731664253529 split increased to 2 itime 62390
- itsplit 1
- acceleration/energy drift too large 7.51463114258450
- 37.0097708173328 split increased to 2 itime 62628
- itsplit 1
- acceleration/energy drift too large 2.74527858013029
- 18.5089597227240 split increased to 2 itime 63937
- itsplit 1
- acceleration/energy drift too large 3.02629594123442
- 15.2557094699447 split increased to 2 itime 67453
- itsplit 1
- acceleration/energy drift too large 4.88402970109660
- 12.8773440495137 split increased to 2 itime 67756
- itsplit 1
-Velocities reset to random values, time 13999.80
- acceleration/energy drift too large 4.64262254089198
- 12.9253616962702 split increased to 2 itime 70092
- itsplit 1
- acceleration/energy drift too large 6.53041013165571
- 25.3486436718531 split increased to 2 itime 70359
- itsplit 1
- acceleration/energy drift too large 7.57807972570140
- 25.2793900559892 split increased to 2 itime 72857
- itsplit 1
- acceleration/energy drift too large 9.29548902353072
- 42.5960306524631 split increased to 2 itime 72991
- itsplit 1
- acceleration/energy drift too large 5.75244529897706
- 10.9510885251213 split increased to 2 itime 73642
- itsplit 1
- acceleration/energy drift too large 11.4395965515086
- 60.0948035321383 split increased to 2 itime 74388
- itsplit 1
- acceleration/energy drift too large 2.22631705367035
- 11.4713659959425 split increased to 2 itime 76683
- itsplit 1
- acceleration/energy drift too large 9.84608215173027
- 34.3450966126282 split increased to 2 itime 77552
- itsplit 1
- acceleration/energy drift too large 4.20929349125431
- 17.9775830371482 split increased to 2 itime 79436
- itsplit 1
- acceleration/energy drift too large 4.61379006684879
- 20.2989056521177 split increased to 2 itime 79589
- itsplit 1
-Velocities reset to random values, time 15999.80
- acceleration/energy drift too large 5.50108596343538
- 10.6878119019872 split increased to 2 itime 80008
- itsplit 1
- acceleration/energy drift too large 2.37118338977475
- 10.3256968971107 split increased to 2 itime 81194
- itsplit 1
- acceleration/energy drift too large 4.31667605360844
- 15.2052353631072 split increased to 2 itime 83700
- itsplit 1
- acceleration/energy drift too large 4.82637085599304
- 23.3381873707151 split increased to 2 itime 84232
- itsplit 1
- acceleration/energy drift too large 4.96954630655769
- 30.7957769669266 split increased to 2 itime 84269
- itsplit 1
- acceleration/energy drift too large 3.85455979578227
- 13.9604757007354 split increased to 2 itime 84376
- itsplit 1
- acceleration/energy drift too large 2.67927691395306
- 12.2165085498758 split increased to 2 itime 86011
- itsplit 1
- acceleration/energy drift too large 2.91031747948615
- 13.1206077770531 split increased to 2 itime 86348
- itsplit 1
- acceleration/energy drift too large 6.77072466643258
- 18.4549273126829 split increased to 2 itime 88337
- itsplit 1
- acceleration/energy drift too large 5.03953151137243
- 12.7177514592325 split increased to 2 itime 89436
- itsplit 1
-Velocities reset to random values, time 17999.80
- acceleration/energy drift too large 2.11777019420856
- 10.7749222926264 split increased to 2 itime 92164
- itsplit 1
- acceleration/energy drift too large 1.90319180289364
- 10.2714078201419 split increased to 2 itime 94344
- itsplit 1
- acceleration/energy drift too large 4.49449982744576
- 16.6526232289962 split increased to 2 itime 98465
- itsplit 1
-Velocities reset to random values, time 19999.80
- REMD synchro at 100000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 40.7031250000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 1.00000 1
-ACC 2 260.00000 0.00000 1
-ACC 3 270.00000 1.00000 1
-ACC 4 280.00000 1.00000 1
-ACC 5 290.00000 1.00000 1
-ACC 6 300.00000 1.00000 1
-ACC 7 310.00000 0.00000 1
-ACC 8 320.00000 1.00000 1
-ACC 9 330.00000 1.00000 1
-ACC 10 340.00000 0.00000 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= 3.906250000000000E-003
- acceleration/energy drift too large 4.35448070508831
- 13.8446433589411 split increased to 2 itime 100323
- itsplit 1
- acceleration/energy drift too large 9.10122520864291
- 38.0141323325797 split increased to 2 itime 103166
- itsplit 1
- acceleration/energy drift too large 7.33321494991676
- 17.4365905621355 split increased to 2 itime 103334
- itsplit 1
- acceleration/energy drift too large 4.03416178930275
- 14.7407403165802 split increased to 2 itime 104813
- itsplit 1
- acceleration/energy drift too large 5.07776178961767
- 24.5089488434180 split increased to 2 itime 107051
- itsplit 1
- acceleration/energy drift too large 5.83433628505584
- 11.0882735379548 split increased to 2 itime 107519
- itsplit 1
- acceleration/energy drift too large 2.58209681131064
- 16.9909667876258 split increased to 2 itime 107763
- itsplit 1
- acceleration/energy drift too large 4.83068352453098
- 17.4988377320686 split increased to 2 itime 107878
- itsplit 1
- acceleration/energy drift too large 4.32781910400729
- 19.6525957626685 split increased to 2 itime 108393
- itsplit 1
- acceleration/energy drift too large 4.92725474578742
- 27.3936140459521 split increased to 2 itime 108690
- itsplit 1
- acceleration/energy drift too large 6.04694829592555
- 14.0820008455919 split increased to 2 itime 108824
- itsplit 1
-Velocities reset to random values, time 21999.80
- acceleration/energy drift too large 2.31334984161789
- 11.0510007802944 split increased to 2 itime 113675
- itsplit 1
- acceleration/energy drift too large 9.08574561915987
- 36.2334279426986 split increased to 2 itime 113795
- itsplit 1
- acceleration/energy drift too large 2.85772593867820
- 20.5985997257337 split increased to 2 itime 115172
- itsplit 1
- acceleration/energy drift too large 5.63586016608634
- 13.3027742623851 split increased to 2 itime 115983
- itsplit 1
- acceleration/energy drift too large 6.20811917219129
- 16.7692644070182 split increased to 2 itime 117311
- itsplit 1
- acceleration/energy drift too large 7.62107699311359
- 30.3679961139096 split increased to 2 itime 117654
- itsplit 1
-Velocities reset to random values, time 23999.80
- acceleration/energy drift too large 3.13359422976402
- 16.7704903423790 split increased to 2 itime 122162
- itsplit 1
- acceleration/energy drift too large 5.39673707607405
- 12.4650082655816 split increased to 2 itime 125438
- itsplit 1
- acceleration/energy drift too large 5.68067325824305
- 19.5477835104925 split increased to 2 itime 125841
- itsplit 1
- acceleration/energy drift too large 5.28867228957150
- 12.8872218727007 split increased to 2 itime 126987
- itsplit 1
- acceleration/energy drift too large 5.23392675566275
- 15.8307586052208 split increased to 2 itime 127635
- itsplit 1
- acceleration/energy drift too large 4.22226038060222
- 11.4869896794526 split increased to 2 itime 128683
- itsplit 1
-Velocities reset to random values, time 25999.80
- acceleration/energy drift too large 10.2897108060629
- 47.2655773405908 split increased to 2 itime 131897
- itsplit 1
- acceleration/energy drift too large 4.63961305374192
- 19.7877922019811 split increased to 2 itime 132475
- itsplit 1
- acceleration/energy drift too large 3.79191474848373
- 11.2296364330073 split increased to 2 itime 133469
- itsplit 1
- acceleration/energy drift too large 5.55808496076198
- 13.0888388315887 split increased to 2 itime 134208
- itsplit 1
- acceleration/energy drift too large 3.40324385673822
- 10.9946173158140 split increased to 2 itime 135224
- itsplit 1
- acceleration/energy drift too large 2.40033467565452
- 14.5839349222692 split increased to 2 itime 135587
- itsplit 1
- acceleration/energy drift too large 2.20051529212891
- 12.1343147458011 split increased to 2 itime 137113
- itsplit 1
-Velocities reset to random values, time 27999.80
- acceleration/energy drift too large 1.51243590564560
- 10.4125643397107 split increased to 2 itime 141421
- itsplit 1
- acceleration/energy drift too large 2.24851777080701
- 12.8862673504551 split increased to 2 itime 142525
- itsplit 1
- acceleration/energy drift too large 1.86181300710243
- 11.9943618375029 split increased to 2 itime 143745
- itsplit 1
- acceleration/energy drift too large 3.34931468736467
- 13.1747705305961 split increased to 2 itime 144553
- itsplit 1
- acceleration/energy drift too large 5.45961170533437
- 16.3411696913215 split increased to 2 itime 145648
- itsplit 1
- acceleration/energy drift too large 5.03682432677429
- 13.1728740518157 split increased to 2 itime 147537
- itsplit 1
- acceleration/energy drift too large 2.94172430796647
- 10.6658719607246 split increased to 2 itime 148657
- itsplit 1
-Velocities reset to random values, time 29999.80
- acceleration/energy drift too large 3.36012645724516
- 18.2415358505736 split increased to 2 itime 150136
- itsplit 1
- acceleration/energy drift too large 4.50367798267562
- 10.9513549551997 split increased to 2 itime 152854
- itsplit 1
- acceleration/energy drift too large 6.64432852014870
- 23.2809343576262 split increased to 2 itime 154938
- itsplit 1
- acceleration/energy drift too large 9.68701714425696
- 27.7131509314324 split increased to 2 itime 157526
- itsplit 1
- acceleration/energy drift too large 5.02180381636210
- 15.2005372941025 split increased to 2 itime 158091
- itsplit 1
- acceleration/energy drift too large 9.98212667355771
- 40.9197199265875 split increased to 2 itime 158606
- itsplit 1
- acceleration/energy drift too large 5.92400546526831
- 10.8486740550381 split increased to 2 itime 158607
- itsplit 1
-Velocities reset to random values, time 31999.80
- acceleration/energy drift too large 6.63677126385129
- 13.4519710405256 split increased to 2 itime 161183
- itsplit 1
- acceleration/energy drift too large 9.02309977671454
- 43.4743141599911 split increased to 2 itime 162685
- itsplit 1
- acceleration/energy drift too large 10.7477627647307
- 56.5206090523827 split increased to 2 itime 164614
- itsplit 1
- acceleration/energy drift too large 4.37339566286833
- 11.9320848031680 split increased to 2 itime 164825
- itsplit 1
- acceleration/energy drift too large 6.31903118179166
- 27.2735446963399 split increased to 2 itime 166474
- itsplit 1
- acceleration/energy drift too large 9.56855466219324
- 41.3133616825764 split increased to 2 itime 166745
- itsplit 1
- acceleration/energy drift too large 3.29687662847975
- 10.3954562349500 split increased to 2 itime 167046
- itsplit 1
- acceleration/energy drift too large 9.29598597418801
- 41.1802372258857 split increased to 2 itime 167521
- itsplit 1
- acceleration/energy drift too large 2.42206525721097
- 13.4448009896313 split increased to 2 itime 168510
- itsplit 1
- acceleration/energy drift too large 2.55136709205292
- 15.5962530869405 split increased to 2 itime 169889
- itsplit 1
-Velocities reset to random values, time 33999.80
- acceleration/energy drift too large 8.83122990483117
- 22.6521215967247 split increased to 2 itime 170303
- itsplit 1
- acceleration/energy drift too large 9.21009913786138
- 37.6561438646460 split increased to 2 itime 170521
- itsplit 1
- acceleration/energy drift too large 3.48739909254491
- 10.1034471242695 split increased to 2 itime 171396
- itsplit 1
- acceleration/energy drift too large 6.98696370027955
- 23.8374696957620 split increased to 2 itime 171515
- itsplit 1
- acceleration/energy drift too large 3.35531610328897
- 10.9981633001393 split increased to 2 itime 171580
- itsplit 1
- acceleration/energy drift too large 8.07241169933481
- 39.9957178029709 split increased to 2 itime 172646
- itsplit 1
- acceleration/energy drift too large 3.74425066749434
- 10.7421718827410 split increased to 2 itime 173898
- itsplit 1
- acceleration/energy drift too large 4.09077031120363
- 20.4138189459720 split increased to 2 itime 174085
- itsplit 1
- acceleration/energy drift too large 6.26747919763318
- 19.3655660658169 split increased to 2 itime 174385
- itsplit 1
- acceleration/energy drift too large 5.12079076084499
- 19.8211658321753 split increased to 2 itime 174408
- itsplit 1
- acceleration/energy drift too large 11.6070059234368
- 56.7944264555530 split increased to 2 itime 174542
- itsplit 1
- acceleration/energy drift too large 5.64271108431878
- 16.1575599927218 split increased to 2 itime 177089
- itsplit 1
- acceleration/energy drift too large 5.92551738900429
- 26.4343943067627 split increased to 2 itime 177561
- itsplit 1
- acceleration/energy drift too large 4.99199180829665
- 13.7084327060582 split increased to 2 itime 177843
- itsplit 1
- acceleration/energy drift too large 4.32576336099416
- 12.1621048922766 split increased to 2 itime 178120
- itsplit 1
- acceleration/energy drift too large 4.94170430783359
- 11.9934943440670 split increased to 2 itime 178559
- itsplit 1
- acceleration/energy drift too large 4.63063674500056
- 15.2037357814957 split increased to 2 itime 179629
- itsplit 1
-Velocities reset to random values, time 35999.80
- acceleration/energy drift too large 2.40543951143176
- 13.6095987658594 split increased to 2 itime 183487
- itsplit 1
- acceleration/energy drift too large 7.59166874978070
- 16.9312036859759 split increased to 2 itime 185431
- itsplit 1
- acceleration/energy drift too large 4.73780332337024
- 11.9427673447535 split increased to 2 itime 189811
- itsplit 1
-Velocities reset to random values, time 37999.80
- acceleration/energy drift too large 4.51385244779712
- 13.3188888785989 split increased to 2 itime 190291
- itsplit 1
- acceleration/energy drift too large 5.43517833888924
- 13.1128761945997 split increased to 2 itime 190475
- itsplit 1
- acceleration/energy drift too large 6.61543911793257
- 18.7309363335260 split increased to 2 itime 191542
- itsplit 1
- acceleration/energy drift too large 10.2079615199183
- 55.0917389987583 split increased to 2 itime 191713
- itsplit 1
- acceleration/energy drift too large 9.54919131748580
- 53.1830142226373 split increased to 2 itime 193417
- itsplit 1
- acceleration/energy drift too large 5.22498373776129
- 13.9161593831138 split increased to 2 itime 193823
- itsplit 1
- acceleration/energy drift too large 4.90175789355778
- 17.9210202820440 split increased to 2 itime 195121
- itsplit 1
- acceleration/energy drift too large 5.02477140817033
- 15.0376588234653 split increased to 2 itime 195906
- itsplit 1
- acceleration/energy drift too large 7.29923138334724
- 23.1812204832951 split increased to 2 itime 195965
- itsplit 1
- acceleration/energy drift too large 5.71234101740440
- 28.1120096098226 split increased to 2 itime 196182
- itsplit 1
-Velocities reset to random values, time 39999.80
- REMD synchro at 200000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 81.4960937500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.50000 2
-ACC 2 260.00000 0.00000 2
-ACC 3 270.00000 1.00000 2
-ACC 4 280.00000 0.50000 2
-ACC 5 290.00000 1.00000 2
-ACC 6 300.00000 1.00000 2
-ACC 7 310.00000 0.00000 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 0.50000 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= 3.906250000000000E-003
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 3.64029108679463
- 11.5808204189943 split increased to 2 itime 200127
- itsplit 1
- acceleration/energy drift too large 7.84893539743313
- 20.2866410836206 split increased to 2 itime 200971
- itsplit 1
- acceleration/energy drift too large 8.61828598982526
- 31.2234501134643 split increased to 2 itime 200991
- itsplit 1
- acceleration/energy drift too large 3.90898684769792
- 12.8182943612382 split increased to 2 itime 201106
- itsplit 1
- acceleration/energy drift too large 4.99620821795401
- 31.4141118797693 split increased to 2 itime 202501
- itsplit 1
- acceleration/energy drift too large 4.11614735585937
- 12.1594147833547 split increased to 2 itime 203548
- itsplit 1
- acceleration/energy drift too large 8.21142321791518
- 27.3137190575929 split increased to 2 itime 203955
- itsplit 1
- acceleration/energy drift too large 4.08842412054590
- 11.4467897768593 split increased to 2 itime 204624
- itsplit 1
- acceleration/energy drift too large 2.91511126819742
- 10.4004748089627 split increased to 2 itime 204625
- itsplit 1
- acceleration/energy drift too large 7.97609970177051
- 17.0341262811947 split increased to 2 itime 206420
- itsplit 1
- acceleration/energy drift too large 3.93332263000041
- 10.8824839165261 split increased to 2 itime 206962
- itsplit 1
- acceleration/energy drift too large 2.11294819353670
- 14.7854318315743 split increased to 2 itime 207256
- itsplit 1
- acceleration/energy drift too large 4.44706169021173
- 14.5530567176186 split increased to 2 itime 208568
- itsplit 1
- acceleration/energy drift too large 5.01020364970164
- 12.6036747656131 split increased to 2 itime 208643
- itsplit 1
-Velocities reset to random values, time 41999.80
- acceleration/energy drift too large 5.78150176725295
- 33.3137796486345 split increased to 2 itime 212347
- itsplit 1
- acceleration/energy drift too large 2.48833566613545
- 10.2949905328240 split increased to 2 itime 214105
- itsplit 1
- acceleration/energy drift too large 3.64618927235946
- 18.7503821421103 split increased to 2 itime 214302
- itsplit 1
- acceleration/energy drift too large 3.07400599095336
- 11.3383323166579 split increased to 2 itime 215814
- itsplit 1
- acceleration/energy drift too large 4.42973008487847
- 20.3411262897984 split increased to 2 itime 216252
- itsplit 1
- acceleration/energy drift too large 5.62920671173806
- 32.2983009905205 split increased to 2 itime 218037
- itsplit 1
- acceleration/energy drift too large 5.45527892756425
- 21.9773808882954 split increased to 2 itime 219345
- itsplit 1
- acceleration/energy drift too large 4.15721010187859
- 20.5697747905902 split increased to 2 itime 219966
- itsplit 1
- acceleration/energy drift too large 5.33603019769579
- 30.3679010229435 split increased to 2 itime 219983
- itsplit 1
-Velocities reset to random values, time 43999.80
- acceleration/energy drift too large 7.86255698363788
- 24.2910471349705 split increased to 2 itime 221224
- itsplit 1
- acceleration/energy drift too large 4.63244311550015
- 18.0541134191384 split increased to 2 itime 221403
- itsplit 1
- acceleration/energy drift too large 13.1527124335790
- 77.1748219974411 split increased to 2 itime 222333
- itsplit 1
- acceleration/energy drift too large 2.56016933409559
- 17.6552737911425 split increased to 2 itime 222334
- itsplit 1
- acceleration/energy drift too large 7.40887283834941
- 30.7362315013208 split increased to 2 itime 222409
- itsplit 1
- acceleration/energy drift too large 3.83870075950039
- 13.5024094254713 split increased to 2 itime 222526
- itsplit 1
- acceleration/energy drift too large 2.97288409075136
- 12.0415711331916 split increased to 2 itime 223341
- itsplit 1
- acceleration/energy drift too large 4.83229449875740
- 21.6789948138393 split increased to 2 itime 223849
- itsplit 1
- acceleration/energy drift too large 6.29460704954891
- 45.4627654416730 split increased to 2 itime 224172
- itsplit 1
- acceleration/energy drift too large 4.41765622249369
- 11.2907156327815 split increased to 2 itime 225102
- itsplit 1
- acceleration/energy drift too large 4.17195687990816
- 16.4423114033335 split increased to 2 itime 225108
- itsplit 1
- acceleration/energy drift too large 4.97740142086614
- 10.4943627686938 split increased to 2 itime 228677
- itsplit 1
-Velocities reset to random values, time 45999.80
- acceleration/energy drift too large 4.27127350688728
- 16.0133778665926 split increased to 2 itime 230839
- itsplit 1
- acceleration/energy drift too large 3.84238305207740
- 15.3160425709751 split increased to 2 itime 233269
- itsplit 1
- acceleration/energy drift too large 5.96490424978640
- 35.8849072535118 split increased to 2 itime 233417
- itsplit 1
- acceleration/energy drift too large 0.969965490275774
- 15.0758079154002 split increased to 2 itime 233418
- itsplit 1
- acceleration/energy drift too large 7.37427950936088
- 53.9441579641732 split increased to 2 itime 233886
- itsplit 1
- acceleration/energy drift too large 9.41795446120100
- 46.6923483267551 split increased to 2 itime 234145
- itsplit 1
- acceleration/energy drift too large 5.72509711572049
- 31.9842401234587 split increased to 2 itime 234299
- itsplit 1
- acceleration/energy drift too large 5.04462270994681
- 11.9549114696995 split increased to 2 itime 236561
- itsplit 1
- acceleration/energy drift too large 4.77591180817061
- 15.8503289913584 split increased to 2 itime 236970
- itsplit 1
- acceleration/energy drift too large 9.56031823597878
- 38.5355027802804 split increased to 2 itime 237148
- itsplit 1
- acceleration/energy drift too large 2.55298889382046
- 10.1810238981961 split increased to 4 itime 237148
- itsplit 1
- acceleration/energy drift too large 5.07272249032121
- 16.1665416130016 split increased to 2 itime 237638
- itsplit 1
- acceleration/energy drift too large 5.27519412971984
- 24.3386506952302 split increased to 2 itime 237641
- itsplit 1
- acceleration/energy drift too large 3.76916747155580
- 19.3249777140934 split increased to 2 itime 238007
- itsplit 1
- acceleration/energy drift too large 9.50976115289862
- 35.9477138344235 split increased to 2 itime 238272
- itsplit 1
- acceleration/energy drift too large 8.52032923205173
- 36.0891822567616 split increased to 2 itime 238339
- itsplit 1
- acceleration/energy drift too large 4.37531723947444
- 28.2163048638802 split increased to 2 itime 238549
- itsplit 1
- acceleration/energy drift too large 5.83050845840029
- 62.0343502726120 split increased to 2 itime 238652
- itsplit 1
- acceleration/energy drift too large 2.94147085871858
- 18.3006940499288 split increased to 2 itime 238653
- itsplit 1
- acceleration/energy drift too large 5.10273834765773
- 13.3326960926028 split increased to 2 itime 238936
- itsplit 1
- acceleration/energy drift too large 4.23402871458675
- 18.9050545180794 split increased to 2 itime 239782
- itsplit 1
-Velocities reset to random values, time 47999.80
- acceleration/energy drift too large 3.23999938998729
- 12.9551205421106 split increased to 2 itime 240340
- itsplit 1
- acceleration/energy drift too large 11.2944817033609
- 62.9989006860680 split increased to 2 itime 240342
- itsplit 1
- acceleration/energy drift too large 3.60501336178358
- 11.5827695216757 split increased to 2 itime 240549
- itsplit 1
- acceleration/energy drift too large 8.24479107287119
- 24.3249867142891 split increased to 2 itime 240788
- itsplit 1
- acceleration/energy drift too large 5.78210270383508
- 16.4390937845794 split increased to 2 itime 241766
- itsplit 1
- acceleration/energy drift too large 5.38095702852528
- 30.8541250240317 split increased to 2 itime 242631
- itsplit 1
- acceleration/energy drift too large 3.17985646556209
- 10.6175984679630 split increased to 2 itime 242632
- itsplit 1
- acceleration/energy drift too large 5.61402658474446
- 29.2120104128018 split increased to 2 itime 242875
- itsplit 1
- acceleration/energy drift too large 4.43724922702687
- 22.4636384195783 split increased to 2 itime 246160
- itsplit 1
- acceleration/energy drift too large 8.81223496649992
- 108.925008665967 split increased to 2 itime 246191
- itsplit 1
- acceleration/energy drift too large 7.98152961526920
- 30.4264224879624 split increased to 2 itime 247522
- itsplit 1
-Velocities reset to random values, time 49999.80
- acceleration/energy drift too large 5.05546510683783
- 15.9312413868997 split increased to 2 itime 250021
- itsplit 1
- acceleration/energy drift too large 4.52138789692115
- 19.8559420953666 split increased to 2 itime 250499
- itsplit 1
- acceleration/energy drift too large 9.60363704417643
- 41.0002241451348 split increased to 2 itime 250515
- itsplit 1
- acceleration/energy drift too large 6.81843958352194
- 61.9698421949207 split increased to 2 itime 251527
- itsplit 1
- acceleration/energy drift too large 5.01191955199218
- 18.1865685157832 split increased to 2 itime 251799
- itsplit 1
- acceleration/energy drift too large 7.14483123137104
- 20.7932850361492 split increased to 2 itime 252226
- itsplit 1
- acceleration/energy drift too large 5.31798110030693
- 31.6961813232419 split increased to 2 itime 252461
- itsplit 1
- acceleration/energy drift too large 4.15365906319537
- 12.2946056996686 split increased to 2 itime 252486
- itsplit 1
- acceleration/energy drift too large 3.61167752280191
- 10.1913311809426 split increased to 2 itime 252748
- itsplit 1
- acceleration/energy drift too large 4.40362732277444
- 11.6782656860820 split increased to 2 itime 253114
- itsplit 1
- acceleration/energy drift too large 6.18158963135055
- 46.7178019167412 split increased to 2 itime 253512
- itsplit 1
- acceleration/energy drift too large 5.03393247180098
- 11.3332578439481 split increased to 2 itime 253844
- itsplit 1
- acceleration/energy drift too large 5.30979425206005
- 29.1936964522308 split increased to 2 itime 254633
- itsplit 1
- acceleration/energy drift too large 3.19686669697974
- 12.9021212289249 split increased to 2 itime 254634
- itsplit 1
- acceleration/energy drift too large 4.79260254924054
- 28.5667905576579 split increased to 2 itime 255478
- itsplit 1
- acceleration/energy drift too large 4.65602354960583
- 17.7759492210056 split increased to 2 itime 255953
- itsplit 1
- acceleration/energy drift too large 11.3169090224622
- 161.243959808749 split increased to 2 itime 257193
- itsplit 1
- acceleration/energy drift too large 8.06907814347340
- 32.2475694627116 split increased to 2 itime 257260
- itsplit 1
- acceleration/energy drift too large 2.60388286259137
- 12.1280694685579 split increased to 2 itime 259399
- itsplit 1
- acceleration/energy drift too large 6.45796619230735
- 47.5864464837099 split increased to 2 itime 259484
- itsplit 1
- acceleration/energy drift too large 7.94273027558313
- 66.5456672752248 split increased to 2 itime 259959
- itsplit 1
-Velocities reset to random values, time 51999.80
- acceleration/energy drift too large 3.88797891070357
- 26.3442062749857 split increased to 2 itime 260276
- itsplit 1
- acceleration/energy drift too large 6.99349480011820
- 47.7837841253383 split increased to 2 itime 260301
- itsplit 1
- acceleration/energy drift too large 1.57731869998459
- 11.8990813440203 split increased to 4 itime 260301
- itsplit 1
- acceleration/energy drift too large 4.61447338962169
- 22.9151619947389 split increased to 2 itime 260776
- itsplit 1
- acceleration/energy drift too large 7.17899670696612
- 26.4749022442379 split increased to 2 itime 260862
- itsplit 1
- acceleration/energy drift too large 5.46685601351314
- 17.8321954757611 split increased to 2 itime 261818
- itsplit 1
- acceleration/energy drift too large 8.37501437872455
- 89.1916118826271 split increased to 2 itime 262814
- itsplit 1
- acceleration/energy drift too large 5.22467116630451
- 17.0237090007236 split increased to 2 itime 263665
- itsplit 1
- acceleration/energy drift too large 5.71210911345283
- 21.1408707305939 split increased to 2 itime 263901
- itsplit 1
- acceleration/energy drift too large 6.10003549896224
- 23.5490643132228 split increased to 2 itime 263994
- itsplit 1
- acceleration/energy drift too large 8.20268850051587
- 23.1777812019148 split increased to 2 itime 264177
- itsplit 1
- acceleration/energy drift too large 3.88188908844422
- 13.9856854971536 split increased to 2 itime 264691
- itsplit 1
- acceleration/energy drift too large 3.59644744767693
- 23.4348027889077 split increased to 2 itime 265041
- itsplit 1
- acceleration/energy drift too large 5.85747097230420
- 18.3512257605687 split increased to 2 itime 266239
- itsplit 1
- acceleration/energy drift too large 2.55022222561286
- 12.8061798642678 split increased to 2 itime 268645
- itsplit 1
- acceleration/energy drift too large 4.49085679966644
- 16.3684860363880 split increased to 2 itime 269570
- itsplit 1
-Velocities reset to random values, time 53999.80
- acceleration/energy drift too large 5.25274366751194
- 18.4603368822076 split increased to 2 itime 270538
- itsplit 1
- acceleration/energy drift too large 6.23882492153760
- 17.5633522160038 split increased to 2 itime 272608
- itsplit 1
- acceleration/energy drift too large 3.85640416013364
- 11.2906373571186 split increased to 2 itime 274105
- itsplit 1
- acceleration/energy drift too large 2.27744594892197
- 12.2783170997514 split increased to 2 itime 274415
- itsplit 1
- acceleration/energy drift too large 5.47426144025225
- 36.0315271901256 split increased to 2 itime 276125
- itsplit 1
- acceleration/energy drift too large 3.50232950588160
- 19.7353095226570 split increased to 2 itime 276304
- itsplit 1
- acceleration/energy drift too large 8.17273252379029
- 22.0871395331734 split increased to 2 itime 276917
- itsplit 1
- acceleration/energy drift too large 2.69832241928415
- 11.4024695909039 split increased to 2 itime 276920
- itsplit 1
- acceleration/energy drift too large 5.19830199417168
- 19.2870506887228 split increased to 2 itime 278296
- itsplit 1
- acceleration/energy drift too large 4.06193721784993
- 17.8967177753917 split increased to 2 itime 278400
- itsplit 1
- acceleration/energy drift too large 4.76262838690433
- 16.8576361345615 split increased to 2 itime 279030
- itsplit 1
- acceleration/energy drift too large 6.32215556102713
- 18.6070140960166 split increased to 2 itime 279400
- itsplit 1
-Velocities reset to random values, time 55999.80
- acceleration/energy drift too large 9.53183291554470
- 38.8386245693009 split increased to 2 itime 280549
- itsplit 1
- acceleration/energy drift too large 6.25186221347915
- 24.9729745449266 split increased to 2 itime 284519
- itsplit 1
- acceleration/energy drift too large 3.65361022732287
- 16.6195900592584 split increased to 2 itime 285728
- itsplit 1
- acceleration/energy drift too large 5.33403394746487
- 26.1281201328799 split increased to 2 itime 285760
- itsplit 1
- acceleration/energy drift too large 2.62165596395872
- 13.1436333511659 split increased to 2 itime 285761
- itsplit 1
- acceleration/energy drift too large 5.15436874113173
- 11.9231750150784 split increased to 2 itime 285768
- itsplit 1
- acceleration/energy drift too large 7.16533442633403
- 20.0645867637737 split increased to 2 itime 287397
- itsplit 1
- acceleration/energy drift too large 1.91625130967802
- 11.5153196792092 split increased to 2 itime 287722
- itsplit 1
- acceleration/energy drift too large 8.82931554738403
- 34.5773118577314 split increased to 2 itime 287851
- itsplit 1
- acceleration/energy drift too large 3.50626692461012
- 11.9416730995477 split increased to 2 itime 287870
- itsplit 1
- acceleration/energy drift too large 5.24492781059974
- 21.5243431484944 split increased to 2 itime 289264
- itsplit 1
-Velocities reset to random values, time 57999.80
- acceleration/energy drift too large 4.05468605190852
- 10.8682178066819 split increased to 2 itime 290191
- itsplit 1
- acceleration/energy drift too large 9.29502144483686
- 39.1096035695160 split increased to 2 itime 290298
- itsplit 1
- acceleration/energy drift too large 2.31173117760042
- 12.0622389720738 split increased to 2 itime 290299
- itsplit 1
- acceleration/energy drift too large 3.54261923057887
- 13.1195576565950 split increased to 2 itime 290506
- itsplit 1
- acceleration/energy drift too large 5.79536333255481
- 23.5741534507117 split increased to 2 itime 292647
- itsplit 1
- acceleration/energy drift too large 5.99924730273468
- 20.0698313414361 split increased to 2 itime 292718
- itsplit 1
- acceleration/energy drift too large 6.35924310780247
- 16.2280087407269 split increased to 2 itime 292911
- itsplit 1
- acceleration/energy drift too large 5.82423666300645
- 17.4629347582618 split increased to 2 itime 293751
- itsplit 1
- acceleration/energy drift too large 7.24553177111816
- 32.5662412451276 split increased to 2 itime 294774
- itsplit 1
- acceleration/energy drift too large 6.36445641210212
- 13.9138433683522 split increased to 2 itime 295849
- itsplit 1
- acceleration/energy drift too large 4.56658437011661
- 14.1075785477974 split increased to 2 itime 296826
- itsplit 1
- acceleration/energy drift too large 4.54062199257411
- 10.0371432287181 split increased to 2 itime 297975
- itsplit 1
- acceleration/energy drift too large 2.58573152638697
- 10.5501840834612 split increased to 2 itime 298375
- itsplit 1
- acceleration/energy drift too large 11.5891608933544
- 64.8807244383626 split increased to 2 itime 298484
- itsplit 1
- acceleration/energy drift too large 6.52639196492389
- 15.5757699308264 split increased to 2 itime 298951
- itsplit 1
- acceleration/energy drift too large 7.79986462023410
- 23.8326950552251 split increased to 2 itime 299991
- itsplit 1
-Velocities reset to random values, time 59999.80
- REMD synchro at 300000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 122.675781250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.66667 3
-ACC 2 260.00000 0.00000 3
-ACC 3 270.00000 1.00000 3
-ACC 4 280.00000 0.33333 3
-ACC 5 290.00000 1.00000 3
-ACC 6 300.00000 1.00000 3
-ACC 7 310.00000 0.33333 3
-ACC 8 320.00000 0.66667 3
-ACC 9 330.00000 0.66667 3
-ACC 10 340.00000 0.66667 3
-ACC 11 350.00000 0.33333 3
-ACC 12 360.00000 1.00000 3
-ACC 13 370.00000 1.00000 3
-ACC 14 380.00000 1.00000 3
-ACC 15 390.00000 1.00000 3
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 6.07766675587740
- 10.8241477766531 split increased to 2 itime 300133
- itsplit 1
- acceleration/energy drift too large 4.75846444841410
- 14.5604650991464 split increased to 2 itime 303934
- itsplit 1
- acceleration/energy drift too large 5.22647671248841
- 10.6215557321656 split increased to 2 itime 304175
- itsplit 1
- acceleration/energy drift too large 4.12123751922885
- 10.4884747829284 split increased to 2 itime 304241
- itsplit 1
- acceleration/energy drift too large 3.44221399788850
- 12.5272103618110 split increased to 2 itime 305570
- itsplit 1
- acceleration/energy drift too large 4.76812859718214
- 11.9262480965619 split increased to 2 itime 306955
- itsplit 1
- acceleration/energy drift too large 4.05763667676570
- 11.6018843772727 split increased to 2 itime 307011
- itsplit 1
- acceleration/energy drift too large 8.57919462477725
- 33.3581529060793 split increased to 2 itime 307097
- itsplit 1
-Velocities reset to random values, time 61999.80
- acceleration/energy drift too large 6.92603373546451
- 23.0425935316238 split increased to 2 itime 311284
- itsplit 1
- acceleration/energy drift too large 5.69419384421165
- 10.6518772866196 split increased to 2 itime 311518
- itsplit 1
- acceleration/energy drift too large 4.36921418148261
- 10.5453353318495 split increased to 2 itime 311609
- itsplit 1
- acceleration/energy drift too large 7.66272761309504
- 27.8487547661130 split increased to 2 itime 312257
- itsplit 1
- acceleration/energy drift too large 2.63617479536375
- 16.8144269054514 split increased to 2 itime 315902
- itsplit 1
- acceleration/energy drift too large 5.79319186200584
- 10.1007897717378 split increased to 2 itime 316703
- itsplit 1
- acceleration/energy drift too large 5.27985600934854
- 18.1388084599452 split increased to 2 itime 319001
- itsplit 1
- acceleration/energy drift too large 3.16937329679056
- 24.1620605719490 split increased to 2 itime 319172
- itsplit 1
-Velocities reset to random values, time 63999.80
- acceleration/energy drift too large 3.79058375708654
- 10.4544440528750 split increased to 2 itime 321177
- itsplit 1
- acceleration/energy drift too large 3.59098679493595
- 12.6293077222021 split increased to 2 itime 325605
- itsplit 1
- acceleration/energy drift too large 4.83128899002368
- 13.5463157451227 split increased to 2 itime 325964
- itsplit 1
- acceleration/energy drift too large 2.73760723337011
- 14.6765139285750 split increased to 2 itime 326989
- itsplit 1
- acceleration/energy drift too large 3.44172973932176
- 13.9426206532177 split increased to 2 itime 328675
- itsplit 1
- acceleration/energy drift too large 6.06097052407765
- 14.8954531282660 split increased to 2 itime 329720
- itsplit 1
-Velocities reset to random values, time 65999.80
- acceleration/energy drift too large 5.11344591654875
- 10.8060672290211 split increased to 2 itime 332612
- itsplit 1
- acceleration/energy drift too large 3.42383979993469
- 22.5718390049174 split increased to 2 itime 332634
- itsplit 1
- acceleration/energy drift too large 2.67433160861011
- 13.6487718252882 split increased to 2 itime 333274
- itsplit 1
- acceleration/energy drift too large 5.23068412448105
- 21.0344405516192 split increased to 2 itime 335082
- itsplit 1
- acceleration/energy drift too large 7.75048509436381
- 27.2706652588561 split increased to 2 itime 338775
- itsplit 1
-Velocities reset to random values, time 67999.80
- acceleration/energy drift too large 4.19274336283247
- 11.2992188723966 split increased to 2 itime 342384
- itsplit 1
-Velocities reset to random values, time 69999.80
- acceleration/energy drift too large 2.62179598425635
- 16.2468969877411 split increased to 2 itime 351204
- itsplit 1
- acceleration/energy drift too large 4.40465975334449
- 13.1137697025318 split increased to 2 itime 351240
- itsplit 1
- acceleration/energy drift too large 5.03507271155133
- 10.4560271961448 split increased to 2 itime 351249
- itsplit 1
- acceleration/energy drift too large 4.86608746470851
- 25.0922468819268 split increased to 2 itime 353281
- itsplit 1
- acceleration/energy drift too large 8.74985933109997
- 34.9316148544256 split increased to 2 itime 356677
- itsplit 1
- acceleration/energy drift too large 3.56406207258775
- 10.4752887031890 split increased to 2 itime 356989
- itsplit 1
- acceleration/energy drift too large 5.61153750176249
- 18.0620612870272 split increased to 2 itime 358116
- itsplit 1
- acceleration/energy drift too large 4.43861446085209
- 22.0272133050345 split increased to 2 itime 358147
- itsplit 1
- acceleration/energy drift too large 5.91201889244300
- 15.3791076086729 split increased to 2 itime 358737
- itsplit 1
- acceleration/energy drift too large 3.97160701871715
- 10.8784136909497 split increased to 2 itime 358848
- itsplit 1
-Velocities reset to random values, time 71999.80
- acceleration/energy drift too large 4.76083594317882
- 12.0414034238304 split increased to 2 itime 361313
- itsplit 1
- acceleration/energy drift too large 5.37586761620795
- 17.5370386894735 split increased to 2 itime 364179
- itsplit 1
- acceleration/energy drift too large 6.22744230012241
- 23.9264878326282 split increased to 2 itime 364666
- itsplit 1
- acceleration/energy drift too large 5.37849423933318
- 28.7599246015068 split increased to 2 itime 365051
- itsplit 1
- acceleration/energy drift too large 5.15684759541444
- 16.8220738832904 split increased to 2 itime 365749
- itsplit 1
- acceleration/energy drift too large 6.58153491584516
- 23.5751270385877 split increased to 2 itime 366549
- itsplit 1
- acceleration/energy drift too large 1.88564641261838
- 16.5285514906273 split increased to 2 itime 366550
- itsplit 1
-Velocities reset to random values, time 73999.80
- acceleration/energy drift too large 6.42819413746919
- 19.2022623719648 split increased to 2 itime 370308
- itsplit 1
- acceleration/energy drift too large 7.68849979005426
- 26.3712365349223 split increased to 2 itime 370741
- itsplit 1
- acceleration/energy drift too large 6.64359258953225
- 17.6780292942082 split increased to 2 itime 373653
- itsplit 1
- acceleration/energy drift too large 5.36387204093286
- 24.1448352998582 split increased to 2 itime 374632
- itsplit 1
- acceleration/energy drift too large 3.67087598742650
- 10.5305977688170 split increased to 2 itime 375474
- itsplit 1
- acceleration/energy drift too large 11.1226298201210
- 56.5640202913500 split increased to 2 itime 377670
- itsplit 1
- acceleration/energy drift too large 1.89087148150809
- 11.4267198153424 split increased to 2 itime 378000
- itsplit 1
-Velocities reset to random values, time 75999.80
- acceleration/energy drift too large 8.98850266681585
- 43.2493594683055 split increased to 2 itime 380523
- itsplit 1
- acceleration/energy drift too large 2.06816876996664
- 12.9220015497403 split increased to 2 itime 380524
- itsplit 1
- acceleration/energy drift too large 9.60567614855503
- 58.3210666213169 split increased to 2 itime 380836
- itsplit 1
- acceleration/energy drift too large 2.39090374777370
- 17.0632962590724 split increased to 2 itime 380837
- itsplit 1
- acceleration/energy drift too large 3.29853904398010
- 20.5214337491257 split increased to 2 itime 383563
- itsplit 1
- acceleration/energy drift too large 4.73880464773287
- 13.5663174112965 split increased to 2 itime 383652
- itsplit 1
- acceleration/energy drift too large 7.29111174454555
- 24.4818690256853 split increased to 2 itime 384278
- itsplit 1
- acceleration/energy drift too large 6.56997907179818
- 22.8522790571525 split increased to 2 itime 384279
- itsplit 1
- acceleration/energy drift too large 2.70981536196542
- 12.3358659913794 split increased to 2 itime 386253
- itsplit 1
- acceleration/energy drift too large 2.32102484710323
- 17.0682482993278 split increased to 2 itime 387254
- itsplit 1
- acceleration/energy drift too large 2.66021524061225
- 14.4614031356135 split increased to 2 itime 387298
- itsplit 1
- acceleration/energy drift too large 4.15397784121815
- 12.3232270734992 split increased to 2 itime 388801
- itsplit 1
- acceleration/energy drift too large 4.75798586317919
- 17.2318019328056 split increased to 2 itime 389015
- itsplit 1
- acceleration/energy drift too large 3.48376008575851
- 27.0920657733166 split increased to 2 itime 389071
- itsplit 1
-Velocities reset to random values, time 77999.80
- acceleration/energy drift too large 9.34132822233123
- 14.1299459352593 split increased to 2 itime 393325
- itsplit 1
- acceleration/energy drift too large 3.53975057094461
- 29.3105358293453 split increased to 2 itime 397100
- itsplit 1
- acceleration/energy drift too large 10.0049920273749
- 50.2397248626102 split increased to 2 itime 399388
- itsplit 1
- acceleration/energy drift too large 2.54711262704641
- 12.6910927337916 split increased to 4 itime 399388
- itsplit 2
- acceleration/energy drift too large 5.46262086552822
- 17.9983230473407 split increased to 2 itime 399797
- itsplit 1
-Velocities reset to random values, time 79999.80
- REMD synchro at 400000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 164.062500000000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.75000 4
-ACC 2 260.00000 0.00000 4
-ACC 3 270.00000 0.75000 4
-ACC 4 280.00000 0.25000 4
-ACC 5 290.00000 1.00000 4
-ACC 6 300.00000 0.75000 4
-ACC 7 310.00000 0.50000 4
-ACC 8 320.00000 0.50000 4
-ACC 9 330.00000 0.75000 4
-ACC 10 340.00000 0.75000 4
-ACC 11 350.00000 0.50000 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 1.00000 4
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 5.71207132172949
- 12.9463594619800 split increased to 2 itime 400099
- itsplit 1
- acceleration/energy drift too large 8.34850791190807
- 29.9277564895180 split increased to 2 itime 403073
- itsplit 1
- acceleration/energy drift too large 5.19373752054904
- 15.6040608505331 split increased to 2 itime 403881
- itsplit 1
- acceleration/energy drift too large 7.46832581423188
- 18.2111880301842 split increased to 2 itime 405282
- itsplit 1
- acceleration/energy drift too large 5.46596215770641
- 10.3789247750593 split increased to 2 itime 405288
- itsplit 1
- acceleration/energy drift too large 2.38438004043562
- 10.2868368387867 split increased to 2 itime 405927
- itsplit 1
- acceleration/energy drift too large 7.03732193903913
- 18.2129980711924 split increased to 2 itime 407200
- itsplit 1
-Velocities reset to random values, time 81999.80
- acceleration/energy drift too large 5.03153305452181
- 21.4339115048159 split increased to 2 itime 410151
- itsplit 1
- acceleration/energy drift too large 3.75853376985387
- 14.5703104070751 split increased to 2 itime 411244
- itsplit 1
- acceleration/energy drift too large 6.02099667872600
- 19.0143764076154 split increased to 2 itime 413063
- itsplit 1
- acceleration/energy drift too large 5.86298045495196
- 34.6096099685146 split increased to 2 itime 416955
- itsplit 1
- acceleration/energy drift too large 5.14258718020759
- 21.8064241015623 split increased to 2 itime 417013
- itsplit 1
- acceleration/energy drift too large 6.22110687087945
- 10.2035958611021 split increased to 2 itime 417248
- itsplit 1
- acceleration/energy drift too large 3.09918909289270
- 11.7704523921461 split increased to 2 itime 417583
- itsplit 1
- acceleration/energy drift too large 1.50679512475557
- 13.3303051257955 split increased to 4 itime 417583
- itsplit 1
- acceleration/energy drift too large 6.70250994097654
- 24.1937697163829 split increased to 2 itime 419896
- itsplit 1
-Velocities reset to random values, time 83999.80
- acceleration/energy drift too large 4.22194690913700
- 13.8332714924942 split increased to 2 itime 423520
- itsplit 1
- acceleration/energy drift too large 5.82232540138945
- 16.3663344713537 split increased to 2 itime 424037
- itsplit 1
- acceleration/energy drift too large 3.99607050498344
- 14.9605798269824 split increased to 2 itime 424718
- itsplit 1
- acceleration/energy drift too large 4.91701955234869
- 28.6639978719811 split increased to 2 itime 424908
- itsplit 1
- acceleration/energy drift too large 4.25128758035625
- 21.6899946168418 split increased to 2 itime 427208
- itsplit 1
- acceleration/energy drift too large 3.71294185839611
- 16.5713878139662 split increased to 2 itime 427255
- itsplit 1
-Velocities reset to random values, time 85999.80
- acceleration/energy drift too large 2.96462232888096
- 10.0834846412296 split increased to 2 itime 430253
- itsplit 1
- acceleration/energy drift too large 5.59487437996206
- 27.9843237756155 split increased to 2 itime 430869
- itsplit 1
- acceleration/energy drift too large 5.13294587815154
- 24.4546885548349 split increased to 2 itime 432617
- itsplit 1
- acceleration/energy drift too large 5.29659024530973
- 26.5201387412203 split increased to 2 itime 433343
- itsplit 1
- acceleration/energy drift too large 3.00501816602540
- 12.9375428237120 split increased to 2 itime 433344
- itsplit 1
- acceleration/energy drift too large 3.73365910015374
- 14.5351590386227 split increased to 2 itime 433390
- itsplit 1
- acceleration/energy drift too large 4.32293666268891
- 19.6627409949905 split increased to 2 itime 433709
- itsplit 1
- acceleration/energy drift too large 6.52465870186193
- 29.9768949391426 split increased to 2 itime 434694
- itsplit 1
- acceleration/energy drift too large 5.37484028193743
- 14.7511999134078 split increased to 2 itime 435178
- itsplit 1
- acceleration/energy drift too large 4.07129818583356
- 13.8266906513137 split increased to 2 itime 436408
- itsplit 1
- acceleration/energy drift too large 5.30288671343334
- 16.5228103301032 split increased to 2 itime 437200
- itsplit 1
- acceleration/energy drift too large 3.61185926503092
- 11.4760999284788 split increased to 2 itime 437348
- itsplit 1
- acceleration/energy drift too large 7.09496473299269
- 22.1762007359791 split increased to 2 itime 437960
- itsplit 1
- acceleration/energy drift too large 3.36766165064590
- 13.1774297629055 split increased to 2 itime 439688
- itsplit 1
-Velocities reset to random values, time 87999.80
- acceleration/energy drift too large 6.00287588822552
- 25.4985104983943 split increased to 2 itime 440793
- itsplit 1
- acceleration/energy drift too large 6.89476470137271
- 19.3185433577334 split increased to 2 itime 440802
- itsplit 1
- acceleration/energy drift too large 4.84382504494316
- 25.1129951350233 split increased to 2 itime 440829
- itsplit 1
- acceleration/energy drift too large 3.98818766405409
- 19.1643710214830 split increased to 2 itime 441861
- itsplit 1
- acceleration/energy drift too large 4.31561243948357
- 11.6071671658382 split increased to 2 itime 442409
- itsplit 1
- acceleration/energy drift too large 7.75629182316262
- 30.6715202558308 split increased to 2 itime 443145
- itsplit 1
- acceleration/energy drift too large 8.10905156776023
- 31.7586078839683 split increased to 2 itime 443526
- itsplit 1
- acceleration/energy drift too large 5.61722516667647
- 18.4211097751804 split increased to 2 itime 443804
- itsplit 1
- acceleration/energy drift too large 2.98849428189056
- 11.7024416616717 split increased to 2 itime 445676
- itsplit 1
- acceleration/energy drift too large 4.60323295168567
- 28.0008959564913 split increased to 2 itime 445720
- itsplit 1
- acceleration/energy drift too large 2.00135401562538
- 10.1340731634422 split increased to 2 itime 445967
- itsplit 1
- acceleration/energy drift too large 6.79474589439384
- 22.2844299570468 split increased to 2 itime 446222
- itsplit 1
- acceleration/energy drift too large 6.05841335495080
- 22.7832718425835 split increased to 2 itime 447086
- itsplit 1
- acceleration/energy drift too large 5.47025757241198
- 21.1806063967866 split increased to 2 itime 447413
- itsplit 1
- acceleration/energy drift too large 6.28227899298396
- 17.4067619201100 split increased to 2 itime 447775
- itsplit 1
- acceleration/energy drift too large 2.58664406879878
- 19.3284809823980 split increased to 2 itime 449608
- itsplit 1
-Velocities reset to random values, time 89999.80
- acceleration/energy drift too large 5.20953815531127
- 18.6396952186743 split increased to 2 itime 450890
- itsplit 1
- acceleration/energy drift too large 3.32712756977863
- 12.1814485829973 split increased to 2 itime 452449
- itsplit 1
- acceleration/energy drift too large 4.69457675801215
- 11.0673247789955 split increased to 2 itime 452609
- itsplit 1
- acceleration/energy drift too large 4.20155102300153
- 25.4388516898503 split increased to 2 itime 453514
- itsplit 1
- acceleration/energy drift too large 7.58441117674498
- 26.9112795896092 split increased to 2 itime 455123
- itsplit 1
- acceleration/energy drift too large 6.67456474609787
- 14.6651365023740 split increased to 2 itime 456098
- itsplit 1
- acceleration/energy drift too large 6.68289405989964
- 11.6684158997720 split increased to 2 itime 456842
- itsplit 1
- acceleration/energy drift too large 4.33883048944411
- 12.6286251816921 split increased to 2 itime 457257
- itsplit 1
- acceleration/energy drift too large 4.13463669355379
- 10.9748535478564 split increased to 2 itime 457280
- itsplit 1
- acceleration/energy drift too large 3.43849825159746
- 12.8110401398300 split increased to 2 itime 457621
- itsplit 1
- acceleration/energy drift too large 3.62053743236681
- 15.6078027805415 split increased to 2 itime 459207
- itsplit 1
- acceleration/energy drift too large 5.25937279029496
- 34.4016809009295 split increased to 2 itime 459934
- itsplit 1
-Velocities reset to random values, time 91999.80
- acceleration/energy drift too large 5.12353780297772
- 36.8983886338051 split increased to 2 itime 460113
- itsplit 1
- acceleration/energy drift too large 6.80772422237991
- 26.2283834026153 split increased to 2 itime 462999
- itsplit 1
- acceleration/energy drift too large 2.77741493051902
- 10.1092428033650 split increased to 2 itime 463566
- itsplit 1
- acceleration/energy drift too large 5.24187751196089
- 11.8194547437371 split increased to 2 itime 463576
- itsplit 1
- acceleration/energy drift too large 4.01428360568487
- 13.8739675118642 split increased to 2 itime 464141
- itsplit 1
- acceleration/energy drift too large 5.69419784607206
- 38.3764478752122 split increased to 2 itime 465976
- itsplit 1
- acceleration/energy drift too large 13.2042929316216
- 58.6271951177432 split increased to 2 itime 466636
- itsplit 1
- acceleration/energy drift too large 2.63567633549479
- 11.6403508601015 split increased to 2 itime 467472
- itsplit 1
-Velocities reset to random values, time 93999.80
- acceleration/energy drift too large 5.10546285865149
- 16.4005552628492 split increased to 2 itime 472599
- itsplit 1
- acceleration/energy drift too large 5.75447062513305
- 20.8641855559396 split increased to 2 itime 475800
- itsplit 1
- acceleration/energy drift too large 3.74766873335163
- 11.7735913214451 split increased to 2 itime 478245
- itsplit 1
- acceleration/energy drift too large 8.06562039215200
- 23.3925671940576 split increased to 2 itime 478525
- itsplit 1
-Velocities reset to random values, time 95999.80
- acceleration/energy drift too large 6.84343729725816
- 32.9079266535098 split increased to 2 itime 481310
- itsplit 1
- acceleration/energy drift too large 9.17581477500274
- 41.0853030940486 split increased to 2 itime 482963
- itsplit 1
- acceleration/energy drift too large 6.28070625966611
- 17.7302519675813 split increased to 2 itime 483046
- itsplit 1
- acceleration/energy drift too large 4.21710733803607
- 18.4115697520822 split increased to 2 itime 485275
- itsplit 1
- acceleration/energy drift too large 4.80342092214674
- 16.0980679382606 split increased to 2 itime 487662
- itsplit 1
- acceleration/energy drift too large 4.32570920881215
- 10.4742493037187 split increased to 2 itime 488983
- itsplit 1
- acceleration/energy drift too large 6.12506048028423
- 20.7106424959836 split increased to 2 itime 489936
- itsplit 1
-Velocities reset to random values, time 97999.80
- acceleration/energy drift too large 8.44801155346415
- 34.2112031501455 split increased to 2 itime 490094
- itsplit 1
- acceleration/energy drift too large 5.29713693828657
- 12.9308979369603 split increased to 2 itime 494036
- itsplit 1
- acceleration/energy drift too large 3.40748426011928
- 13.6193321782272 split increased to 2 itime 494332
- itsplit 1
- acceleration/energy drift too large 5.10659605191796
- 12.7078219685672 split increased to 2 itime 496332
- itsplit 1
- acceleration/energy drift too large 5.15881023967515
- 10.2174486428275 split increased to 2 itime 497933
- itsplit 1
- acceleration/energy drift too large 3.30927059995153
- 11.2460850499674 split increased to 2 itime 498076
- itsplit 1
- acceleration/energy drift too large 2.55086427188497
- 14.8923659481319 split increased to 2 itime 498133
- itsplit 1
- acceleration/energy drift too large 3.51134911349549
- 10.9459869404619 split increased to 2 itime 498326
- itsplit 1
- acceleration/energy drift too large 8.79102005154873
- 20.9653351508991 split increased to 2 itime 498933
- itsplit 1
-Velocities reset to random values, time 99999.80
- REMD synchro at 500000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 205.101562500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.80000 5
-ACC 2 260.00000 0.00000 5
-ACC 3 270.00000 0.80000 5
-ACC 4 280.00000 0.40000 5
-ACC 5 290.00000 0.80000 5
-ACC 6 300.00000 0.60000 5
-ACC 7 310.00000 0.60000 5
-ACC 8 320.00000 0.60000 5
-ACC 9 330.00000 0.60000 5
-ACC 10 340.00000 0.80000 5
-ACC 11 350.00000 0.60000 5
-ACC 12 360.00000 1.00000 5
-ACC 13 370.00000 0.80000 5
-ACC 14 380.00000 1.00000 5
-ACC 15 390.00000 1.00000 5
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 8.32256653578622
- 34.6181709004767 split increased to 2 itime 500413
- itsplit 1
- acceleration/energy drift too large 2.82305846646002
- 21.4499384719614 split increased to 2 itime 502501
- itsplit 1
- acceleration/energy drift too large 4.30266502961531
- 30.1477348065987 split increased to 2 itime 504960
- itsplit 1
-Velocities reset to random values, time 101999.80
- acceleration/energy drift too large 3.64222416352689
- 11.4110799135266 split increased to 2 itime 510653
- itsplit 1
- acceleration/energy drift too large 4.61414259403940
- 10.9733112610136 split increased to 2 itime 514159
- itsplit 1
- acceleration/energy drift too large 5.97565686882792
- 25.9069867717770 split increased to 2 itime 516855
- itsplit 1
-Velocities reset to random values, time 103999.80
- acceleration/energy drift too large 4.01640846294708
- 11.7117082466496 split increased to 2 itime 521660
- itsplit 1
-Velocities reset to random values, time 105999.80
- acceleration/energy drift too large 2.91066343325500
- 18.5242751047258 split increased to 2 itime 532895
- itsplit 1
- acceleration/energy drift too large 4.73136076427247
- 11.4004636651319 split increased to 2 itime 534289
- itsplit 1
- acceleration/energy drift too large 4.02742079827788
- 12.3340182529647 split increased to 2 itime 535238
- itsplit 1
- acceleration/energy drift too large 4.18548686661115
- 11.0246835252392 split increased to 2 itime 535281
- itsplit 1
- acceleration/energy drift too large 7.26372518172864
- 36.2219230160685 split increased to 2 itime 537079
- itsplit 1
- acceleration/energy drift too large 5.14035389938236
- 11.7327691344663 split increased to 2 itime 538689
- itsplit 1
-Velocities reset to random values, time 107999.80
- acceleration/energy drift too large 4.51563341206380
- 18.2265785388783 split increased to 2 itime 543148
- itsplit 1
- acceleration/energy drift too large 6.98600930187806
- 22.0281616780724 split increased to 2 itime 546150
- itsplit 1
- acceleration/energy drift too large 9.44138902436643
- 42.8546790236988 split increased to 2 itime 547997
- itsplit 1
-Velocities reset to random values, time 109999.80
- acceleration/energy drift too large 7.33555091066331
- 21.2409581249673 split increased to 2 itime 553375
- itsplit 1
- acceleration/energy drift too large 8.40346215240483
- 34.6060139412084 split increased to 2 itime 555425
- itsplit 1
- acceleration/energy drift too large 5.08160965493349
- 26.5305101209948 split increased to 2 itime 555449
- itsplit 1
- acceleration/energy drift too large 2.19775154762170
- 11.6997216870408 split increased to 2 itime 557387
- itsplit 1
- acceleration/energy drift too large 1.47915811498575
- 11.4181550998662 split increased to 2 itime 558458
- itsplit 1
- acceleration/energy drift too large 7.40674688751249
- 25.7980250531580 split increased to 2 itime 558603
- itsplit 1
- acceleration/energy drift too large 2.48970509995056
- 17.5507929255567 split increased to 2 itime 559965
- itsplit 1
-Velocities reset to random values, time 111999.80
- acceleration/energy drift too large 5.86918439243631
- 12.4501797213461 split increased to 2 itime 562926
- itsplit 1
- acceleration/energy drift too large 4.94862795250665
- 17.1223079582701 split increased to 2 itime 563105
- itsplit 1
- acceleration/energy drift too large 3.34733629114778
- 22.1435474310822 split increased to 2 itime 563904
- itsplit 1
- acceleration/energy drift too large 3.49793975071332
- 15.0572661539993 split increased to 2 itime 565582
- itsplit 1
- acceleration/energy drift too large 4.94365652341386
- 10.8167815942916 split increased to 2 itime 565600
- itsplit 1
- acceleration/energy drift too large 2.13497412849550
- 12.5559497501989 split increased to 2 itime 567167
- itsplit 1
- acceleration/energy drift too large 6.29262639367615
- 10.7149302190480 split increased to 2 itime 568237
- itsplit 1
- acceleration/energy drift too large 3.90945429151435
- 15.2573143048390 split increased to 2 itime 568542
- itsplit 1
- acceleration/energy drift too large 5.20493539487758
- 10.7128442098068 split increased to 2 itime 568849
- itsplit 1
- acceleration/energy drift too large 2.54095273602809
- 16.3004797274468 split increased to 2 itime 569406
- itsplit 1
-Velocities reset to random values, time 113999.80
- acceleration/energy drift too large 9.17742326968023
- 29.0544029524750 split increased to 2 itime 570936
- itsplit 1
- acceleration/energy drift too large 6.54840608785262
- 13.9759503442289 split increased to 2 itime 571056
- itsplit 1
- acceleration/energy drift too large 2.80492652769202
- 12.3897453587319 split increased to 2 itime 574135
- itsplit 1
- acceleration/energy drift too large 7.95827299688954
- 27.0970890315635 split increased to 2 itime 574629
- itsplit 1
- acceleration/energy drift too large 4.58484924675718
- 10.2462644251674 split increased to 2 itime 575745
- itsplit 1
- acceleration/energy drift too large 2.25332404536768
- 12.8302912384764 split increased to 2 itime 577521
- itsplit 1
- acceleration/energy drift too large 10.4563882258878
- 69.0682147756401 split increased to 2 itime 577843
- itsplit 1
-Velocities reset to random values, time 115999.80
- acceleration/energy drift too large 2.94382091468212
- 15.2183446455799 split increased to 2 itime 587079
- itsplit 1
- acceleration/energy drift too large 9.72831816375565
- 40.5767003244547 split increased to 2 itime 588820
- itsplit 1
- acceleration/energy drift too large 5.29814542992048
- 16.3104778243298 split increased to 2 itime 588879
- itsplit 1
- acceleration/energy drift too large 4.86769954611960
- 33.4984288460723 split increased to 2 itime 589038
- itsplit 1
- acceleration/energy drift too large 1.48259598710568
- 11.5791942939149 split increased to 2 itime 589160
- itsplit 1
- acceleration/energy drift too large 5.99904653062700
- 42.6177655926637 split increased to 2 itime 589366
- itsplit 1
-Velocities reset to random values, time 117999.80
- acceleration/energy drift too large 2.53215878853365
- 10.7678049460087 split increased to 2 itime 591046
- itsplit 1
- acceleration/energy drift too large 6.04885358313373
- 16.3385215728903 split increased to 2 itime 594530
- itsplit 1
- acceleration/energy drift too large 3.21143097147966
- 17.4828366698872 split increased to 2 itime 595187
- itsplit 1
- acceleration/energy drift too large 5.82613753161231
- 14.5700923952942 split increased to 2 itime 596338
- itsplit 1
- acceleration/energy drift too large 8.09167763309047
- 30.6607984676892 split increased to 2 itime 597454
- itsplit 1
- acceleration/energy drift too large 5.06490467569374
- 15.1352963669831 split increased to 2 itime 597655
- itsplit 1
- acceleration/energy drift too large 5.95798811350407
- 13.7152227253521 split increased to 2 itime 599854
- itsplit 1
-Velocities reset to random values, time 119999.80
- REMD synchro at 600000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 246.597656250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.66667 6
-ACC 2 260.00000 0.16667 6
-ACC 3 270.00000 0.66667 6
-ACC 4 280.00000 0.33333 6
-ACC 5 290.00000 0.83333 6
-ACC 6 300.00000 0.50000 6
-ACC 7 310.00000 0.50000 6
-ACC 8 320.00000 0.66667 6
-ACC 9 330.00000 0.66667 6
-ACC 10 340.00000 0.66667 6
-ACC 11 350.00000 0.66667 6
-ACC 12 360.00000 1.00000 6
-ACC 13 370.00000 0.83333 6
-ACC 14 380.00000 1.00000 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 9.71715874518612
- 59.8032874173844 split increased to 2 itime 607171
- itsplit 1
- acceleration/energy drift too large 4.40624250666789
- 12.4735464516614 split increased to 2 itime 608452
- itsplit 1
- acceleration/energy drift too large 4.92471626019456
- 12.8749967985790 split increased to 2 itime 608619
- itsplit 1
- acceleration/energy drift too large 2.92638293351378
- 17.2687629694548 split increased to 2 itime 608847
- itsplit 1
-Velocities reset to random values, time 121999.80
- acceleration/energy drift too large 6.76222420680634
- 20.4787665723596 split increased to 2 itime 610526
- itsplit 1
- acceleration/energy drift too large 5.35938999590726
- 15.7494533417325 split increased to 2 itime 611332
- itsplit 1
- acceleration/energy drift too large 5.33524414069573
- 10.9140893048528 split increased to 2 itime 612114
- itsplit 1
- acceleration/energy drift too large 2.85977337754126
- 17.0767507163904 split increased to 2 itime 612265
- itsplit 1
- acceleration/energy drift too large 3.01761334880526
- 11.9009045695825 split increased to 2 itime 615109
- itsplit 1
- acceleration/energy drift too large 5.76895029471224
- 14.0020953103614 split increased to 2 itime 616290
- itsplit 1
-Velocities reset to random values, time 123999.80
- acceleration/energy drift too large 5.00627731892210
- 15.9344036924909 split increased to 2 itime 620150
- itsplit 1
- acceleration/energy drift too large 5.30241147190562
- 11.3698028078059 split increased to 2 itime 621072
- itsplit 1
- acceleration/energy drift too large 12.7833135883039
- 67.1337457993802 split increased to 2 itime 621304
- itsplit 1
- acceleration/energy drift too large 2.32973725771269
- 10.2049498086886 split increased to 4 itime 621304
- itsplit 2
- acceleration/energy drift too large 3.29420355352208
- 12.3258359780711 split increased to 2 itime 622091
- itsplit 1
- acceleration/energy drift too large 5.71930806506670
- 15.7387058099748 split increased to 2 itime 623030
- itsplit 1
- acceleration/energy drift too large 6.15119168429779
- 17.2693746264671 split increased to 2 itime 624095
- itsplit 1
- acceleration/energy drift too large 4.93999527772330
- 13.3315197418524 split increased to 2 itime 625495
- itsplit 1
- acceleration/energy drift too large 4.60198952011376
- 15.9485900764603 split increased to 2 itime 625821
- itsplit 1
- acceleration/energy drift too large 12.0556188261804
- 69.8860709807945 split increased to 2 itime 626286
- itsplit 1
- acceleration/energy drift too large 6.27665329714280
- 26.6759763933355 split increased to 2 itime 627929
- itsplit 1
- acceleration/energy drift too large 5.16841085528000
- 25.5642572830610 split increased to 2 itime 628484
- itsplit 1
- acceleration/energy drift too large 5.50937764328620
- 19.4157357197023 split increased to 2 itime 628606
- itsplit 1
- acceleration/energy drift too large 3.05591740403203
- 24.4386443236678 split increased to 2 itime 629539
- itsplit 1
- acceleration/energy drift too large 2.76462414439163
- 10.4596700568920 split increased to 2 itime 629713
- itsplit 1
-Velocities reset to random values, time 125999.80
- acceleration/energy drift too large 5.04120310602140
- 12.6078173736158 split increased to 2 itime 631644
- itsplit 1
- acceleration/energy drift too large 2.39949902546027
- 17.0504778937893 split increased to 2 itime 632769
- itsplit 1
- acceleration/energy drift too large 3.34177919588478
- 28.0613572847578 split increased to 2 itime 635478
- itsplit 1
- acceleration/energy drift too large 5.39761527381098
- 18.3093460100015 split increased to 2 itime 636093
- itsplit 1
- acceleration/energy drift too large 4.54932031628597
- 13.8642384182678 split increased to 2 itime 639646
- itsplit 1
-Velocities reset to random values, time 127999.80
- acceleration/energy drift too large 6.91273824347971
- 35.1469077072675 split increased to 2 itime 640532
- itsplit 1
- acceleration/energy drift too large 2.65603008549948
- 13.4475672506537 split increased to 2 itime 642883
- itsplit 1
- acceleration/energy drift too large 4.39385041471738
- 11.0331370806649 split increased to 2 itime 645983
- itsplit 1
- acceleration/energy drift too large 7.11392505819986
- 21.3984211886317 split increased to 2 itime 647683
- itsplit 1
- acceleration/energy drift too large 2.59892604791826
- 10.7126511335512 split increased to 2 itime 649346
- itsplit 1
- acceleration/energy drift too large 8.43553973350020
- 37.9038255467908 split increased to 2 itime 649675
- itsplit 1
- acceleration/energy drift too large 2.30066816759875
- 27.7993441832080 split increased to 2 itime 649676
- itsplit 1
-Velocities reset to random values, time 129999.80
- acceleration/energy drift too large 3.83954662955577
- 10.5153298841480 split increased to 2 itime 651801
- itsplit 1
- acceleration/energy drift too large 3.76427566550022
- 10.9121844353233 split increased to 2 itime 652185
- itsplit 1
- acceleration/energy drift too large 2.86185143034784
- 20.4232202744548 split increased to 2 itime 652275
- itsplit 1
- acceleration/energy drift too large 4.29396444820257
- 10.1068911404815 split increased to 2 itime 654113
- itsplit 1
- acceleration/energy drift too large 5.76822631513329
- 25.6356596718263 split increased to 2 itime 655791
- itsplit 1
- acceleration/energy drift too large 1.92256810542904
- 17.0238302079479 split increased to 2 itime 655792
- itsplit 1
- acceleration/energy drift too large 3.90414522769411
- 13.6878200408195 split increased to 2 itime 657293
- itsplit 1
- acceleration/energy drift too large 4.73886927221301
- 22.3124043189652 split increased to 2 itime 658104
- itsplit 1
- acceleration/energy drift too large 5.61217960662995
- 20.8143472632252 split increased to 2 itime 659317
- itsplit 1
- acceleration/energy drift too large 5.27624729087840
- 11.3642346101039 split increased to 2 itime 659927
- itsplit 1
-Velocities reset to random values, time 131999.80
- acceleration/energy drift too large 7.27138544505715
- 22.0522021734202 split increased to 2 itime 661344
- itsplit 1
- acceleration/energy drift too large 6.76997060492267
- 18.7689454989263 split increased to 2 itime 663264
- itsplit 1
- acceleration/energy drift too large 1.89498881590130
- 11.6924984697133 split increased to 2 itime 663265
- itsplit 1
- acceleration/energy drift too large 4.71012071753865
- 24.7361124863986 split increased to 2 itime 665990
- itsplit 1
- acceleration/energy drift too large 4.25256813735382
- 16.7266556658472 split increased to 2 itime 668575
- itsplit 1
-Velocities reset to random values, time 133999.80
- acceleration/energy drift too large 2.97028645724151
- 15.4115514672812 split increased to 2 itime 670170
- itsplit 1
- acceleration/energy drift too large 4.71276635535120
- 13.9001211104302 split increased to 2 itime 670546
- itsplit 1
- acceleration/energy drift too large 4.05665159859389
- 13.6518927915944 split increased to 2 itime 670791
- itsplit 1
- acceleration/energy drift too large 4.81382067786864
- 10.7371078384639 split increased to 2 itime 671360
- itsplit 1
- acceleration/energy drift too large 2.35211449692875
- 16.1371186919273 split increased to 2 itime 674269
- itsplit 1
- acceleration/energy drift too large 3.45858212223954
- 10.6453284092327 split increased to 2 itime 676102
- itsplit 1
- acceleration/energy drift too large 3.18069158781499
- 10.5184494090905 split increased to 2 itime 677010
- itsplit 1
- acceleration/energy drift too large 8.27044292755897
- 17.8680409062391 split increased to 2 itime 677100
- itsplit 1
-Velocities reset to random values, time 135999.80
- acceleration/energy drift too large 3.81821696054580
- 24.2526821441175 split increased to 2 itime 681744
- itsplit 1
- acceleration/energy drift too large 6.99061182290122
- 24.7359107735812 split increased to 2 itime 684913
- itsplit 1
- acceleration/energy drift too large 3.98290241303336
- 11.7275853703771 split increased to 2 itime 686533
- itsplit 1
- acceleration/energy drift too large 4.86885150597400
- 15.2934903355320 split increased to 2 itime 686885
- itsplit 1
- acceleration/energy drift too large 4.71754649980239
- 12.8462508471881 split increased to 2 itime 687700
- itsplit 1
- acceleration/energy drift too large 4.57767748221234
- 11.0000678006552 split increased to 2 itime 688084
- itsplit 1
-Velocities reset to random values, time 137999.80
- acceleration/energy drift too large 13.2997689068681
- 94.4635984333734 split increased to 2 itime 692228
- itsplit 1
- acceleration/energy drift too large 8.77309310113610
- 19.8602818129925 split increased to 2 itime 693015
- itsplit 1
- acceleration/energy drift too large 3.71047698450896
- 21.9360083048692 split increased to 2 itime 694769
- itsplit 1
-Velocities reset to random values, time 139999.80
- 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= 287.238281250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.57143 7
-ACC 2 260.00000 0.14286 7
-ACC 3 270.00000 0.57143 7
-ACC 4 280.00000 0.42857 7
-ACC 5 290.00000 0.85714 7
-ACC 6 300.00000 0.42857 7
-ACC 7 310.00000 0.57143 7
-ACC 8 320.00000 0.57143 7
-ACC 9 330.00000 0.57143 7
-ACC 10 340.00000 0.71429 7
-ACC 11 350.00000 0.71429 7
-ACC 12 360.00000 1.00000 7
-ACC 13 370.00000 0.85714 7
-ACC 14 380.00000 1.00000 7
-ACC 15 390.00000 0.71429 7
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 10.3778105513077
- 45.5705698821442 split increased to 2 itime 700713
- itsplit 1
- acceleration/energy drift too large 7.27573280681885
- 24.9773549123473 split increased to 2 itime 701689
- itsplit 1
- acceleration/energy drift too large 6.95000881352936
- 21.0349886412081 split increased to 2 itime 703581
- itsplit 1
- acceleration/energy drift too large 5.69628876858718
- 23.8161175695906 split increased to 2 itime 704264
- itsplit 1
- acceleration/energy drift too large 3.93928634771575
- 10.1940724001607 split increased to 2 itime 704705
- itsplit 1
- acceleration/energy drift too large 6.27973560454849
- 14.9305840329817 split increased to 2 itime 707585
- itsplit 1
- acceleration/energy drift too large 6.31623307196396
- 19.7653590101662 split increased to 2 itime 707795
- itsplit 1
- acceleration/energy drift too large 5.64308742094512
- 16.3528520241839 split increased to 2 itime 708635
- itsplit 1
- acceleration/energy drift too large 4.64674972802479
- 18.9843998879432 split increased to 2 itime 709649
- itsplit 1
-Velocities reset to random values, time 141999.80
- acceleration/energy drift too large 9.57199415528501
- 44.9230058722958 split increased to 2 itime 710918
- itsplit 1
- acceleration/energy drift too large 6.27829155238554
- 20.2094809942395 split increased to 2 itime 712410
- itsplit 1
- acceleration/energy drift too large 4.94108339671913
- 16.2454096534851 split increased to 2 itime 714916
- itsplit 1
- acceleration/energy drift too large 1.58139072088629
- 11.3134504660929 split increased to 2 itime 717821
- itsplit 1
- acceleration/energy drift too large 5.62619364680017
- 19.0758211139970 split increased to 2 itime 719701
- itsplit 1
-Velocities reset to random values, time 143999.80
- acceleration/energy drift too large 8.90664511810799
- 30.7245742938004 split increased to 2 itime 720639
- itsplit 1
- acceleration/energy drift too large 4.18101659782279
- 14.5463771146216 split increased to 2 itime 721665
- itsplit 1
- acceleration/energy drift too large 6.31798074268771
- 18.6648250851177 split increased to 2 itime 723347
- itsplit 1
- acceleration/energy drift too large 5.45922533867425
- 12.5303171763889 split increased to 2 itime 724356
- itsplit 1
- acceleration/energy drift too large 3.66629266475106
- 14.9568924600617 split increased to 2 itime 727915
- itsplit 1
- acceleration/energy drift too large 9.13010064304933
- 37.8993733018647 split increased to 2 itime 728265
- itsplit 1
- acceleration/energy drift too large 5.32719379476917
- 19.3222371399577 split increased to 2 itime 729233
- itsplit 1
-Velocities reset to random values, time 145999.80
- acceleration/energy drift too large 7.21564885130355
- 18.1218745084352 split increased to 2 itime 733183
- itsplit 1
- acceleration/energy drift too large 4.18084418088015
- 11.0738642328025 split increased to 2 itime 733427
- itsplit 1
- acceleration/energy drift too large 5.87958189450254
- 24.7461867274068 split increased to 2 itime 735277
- itsplit 1
- acceleration/energy drift too large 6.18748492772104
- 14.9326830525905 split increased to 2 itime 735435
- itsplit 1
- acceleration/energy drift too large 6.83995181617502
- 16.7581154678553 split increased to 2 itime 737989
- itsplit 1
- acceleration/energy drift too large 1.67490689483482
- 10.7839989694902 split increased to 2 itime 737990
- itsplit 1
- acceleration/energy drift too large 6.79184559076221
- 15.8180365298599 split increased to 2 itime 739398
- itsplit 1
-Velocities reset to random values, time 147999.80
- acceleration/energy drift too large 3.30831403126013
- 11.1859602450591 split increased to 2 itime 742022
- itsplit 1
- acceleration/energy drift too large 4.07888915912230
- 13.2748829366573 split increased to 2 itime 742027
- itsplit 1
- acceleration/energy drift too large 5.72499011188089
- 15.3263852424929 split increased to 2 itime 742738
- itsplit 1
- acceleration/energy drift too large 7.83185407579471
- 19.4951971527134 split increased to 2 itime 743233
- itsplit 1
- acceleration/energy drift too large 6.52887497863429
- 21.4564475249590 split increased to 2 itime 749310
- itsplit 1
-Velocities reset to random values, time 149999.80
- acceleration/energy drift too large 4.94921375391011
- 12.2242079505662 split increased to 2 itime 750276
- itsplit 1
- acceleration/energy drift too large 11.1679888745769
- 62.0550631922757 split increased to 2 itime 752053
- itsplit 1
- acceleration/energy drift too large 4.89572586133282
- 10.7894332258531 split increased to 2 itime 755735
- itsplit 1
- acceleration/energy drift too large 4.63367814375340
- 16.0053753500892 split increased to 2 itime 755990
- itsplit 1
- acceleration/energy drift too large 6.70881450263157
- 21.9401424860544 split increased to 2 itime 756758
- itsplit 1
- acceleration/energy drift too large 2.59574291918531
- 15.1827344266691 split increased to 2 itime 757037
- itsplit 1
-Velocities reset to random values, time 151999.80
- acceleration/energy drift too large 7.32034953554721
- 19.8162048344026 split increased to 2 itime 760706
- itsplit 1
- acceleration/energy drift too large 7.48416048631258
- 27.1719402067542 split increased to 2 itime 762342
- itsplit 1
- acceleration/energy drift too large 4.18588105437259
- 15.4932857043460 split increased to 2 itime 762864
- itsplit 1
- acceleration/energy drift too large 6.54325795200421
- 20.9453564287120 split increased to 2 itime 763167
- itsplit 1
- acceleration/energy drift too large 1.45408992370410
- 10.6691353890354 split increased to 2 itime 763168
- itsplit 1
- acceleration/energy drift too large 2.82344793669962
- 14.7804760111857 split increased to 2 itime 764078
- itsplit 1
- acceleration/energy drift too large 8.31820693210541
- 33.9992073588097 split increased to 2 itime 766434
- itsplit 1
- acceleration/energy drift too large 2.96568614245952
- 11.4882593662374 split increased to 2 itime 767142
- itsplit 1
-Velocities reset to random values, time 153999.80
- acceleration/energy drift too large 6.97846234309328
- 21.1599471495579 split increased to 2 itime 770104
- itsplit 1
- acceleration/energy drift too large 6.07186105990665
- 17.0411709570779 split increased to 2 itime 772282
- itsplit 1
- acceleration/energy drift too large 4.13149609079361
- 16.1542632063644 split increased to 2 itime 773044
- itsplit 1
- acceleration/energy drift too large 3.58024752183285
- 10.9986196865224 split increased to 2 itime 774074
- itsplit 1
- acceleration/energy drift too large 4.65933869631464
- 11.3020894912283 split increased to 2 itime 775762
- itsplit 1
- acceleration/energy drift too large 6.64324453541183
- 23.8329909845452 split increased to 2 itime 777131
- itsplit 1
-Velocities reset to random values, time 155999.80
- acceleration/energy drift too large 6.21725848487174
- 25.5192016738765 split increased to 2 itime 781969
- itsplit 1
- acceleration/energy drift too large 5.28482788139553
- 11.5832453886868 split increased to 2 itime 782431
- itsplit 1
- acceleration/energy drift too large 5.41197131488078
- 20.5645222904982 split increased to 2 itime 785602
- itsplit 1
- acceleration/energy drift too large 4.21617607792446
- 12.4151289744401 split increased to 2 itime 785662
- itsplit 1
- acceleration/energy drift too large 5.65334441539085
- 19.8128836173558 split increased to 2 itime 785798
- itsplit 1
- acceleration/energy drift too large 6.83070723864076
- 19.6384142278756 split increased to 2 itime 786290
- itsplit 1
- acceleration/energy drift too large 5.46846480378341
- 13.6903747152896 split increased to 2 itime 786291
- itsplit 1
- acceleration/energy drift too large 13.0371271915984
- 83.8643176917916 split increased to 2 itime 786459
- itsplit 1
- acceleration/energy drift too large 2.53750747410760
- 13.1257901957793 split increased to 4 itime 786459
- itsplit 1
- acceleration/energy drift too large 5.05341198342882
- 18.6910663504077 split increased to 2 itime 786526
- itsplit 1
- acceleration/energy drift too large 5.54498610041270
- 10.1127896865556 split increased to 2 itime 788113
- itsplit 1
- acceleration/energy drift too large 2.90616231253841
- 17.3750446284212 split increased to 2 itime 788363
- itsplit 1
- acceleration/energy drift too large 5.71484421940178
- 14.9752755984658 split increased to 2 itime 788521
- itsplit 1
-Velocities reset to random values, time 157999.80
- acceleration/energy drift too large 3.48438872244240
- 11.0277705412612 split increased to 2 itime 791053
- itsplit 1
- acceleration/energy drift too large 7.28480866116712
- 21.8225684294232 split increased to 2 itime 793001
- itsplit 1
- acceleration/energy drift too large 3.15715745140506
- 17.8421191129000 split increased to 2 itime 793953
- itsplit 1
- acceleration/energy drift too large 3.15369662510729
- 11.0968276137573 split increased to 2 itime 794883
- itsplit 1
- acceleration/energy drift too large 7.72057481913265
- 24.8835100133885 split increased to 2 itime 798908
- itsplit 1
-Velocities reset to random values, time 159999.80
- REMD synchro at 800000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 328.550781250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.50000 8
-ACC 2 260.00000 0.12500 8
-ACC 3 270.00000 0.62500 8
-ACC 4 280.00000 0.37500 8
-ACC 5 290.00000 0.87500 8
-ACC 6 300.00000 0.50000 8
-ACC 7 310.00000 0.50000 8
-ACC 8 320.00000 0.62500 8
-ACC 9 330.00000 0.62500 8
-ACC 10 340.00000 0.75000 8
-ACC 11 350.00000 0.62500 8
-ACC 12 360.00000 0.87500 8
-ACC 13 370.00000 0.87500 8
-ACC 14 380.00000 1.00000 8
-ACC 15 390.00000 0.62500 8
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 3.38237005481425
- 13.0177372503329 split increased to 2 itime 800382
- itsplit 1
- acceleration/energy drift too large 3.68687740502707
- 13.1131661952979 split increased to 2 itime 800387
- itsplit 1
- acceleration/energy drift too large 6.62429806890289
- 12.2670178116433 split increased to 2 itime 800938
- itsplit 1
- acceleration/energy drift too large 6.00459371892473
- 15.9760740580868 split increased to 2 itime 802758
- itsplit 1
- acceleration/energy drift too large 4.17606065745418
- 10.2323470782529 split increased to 2 itime 803761
- itsplit 1
- acceleration/energy drift too large 7.14104757757157
- 20.7982096617325 split increased to 2 itime 804047
- itsplit 1
- acceleration/energy drift too large 2.83314361087813
- 12.8493895575084 split increased to 4 itime 804047
- itsplit 1
- acceleration/energy drift too large 3.33130572746387
- 14.4036278564385 split increased to 2 itime 806263
- itsplit 1
- acceleration/energy drift too large 12.1916474879637
- 56.5697056781182 split increased to 2 itime 807235
- itsplit 1
- acceleration/energy drift too large 6.24713930055895
- 18.6589292216253 split increased to 2 itime 808243
- itsplit 1
- acceleration/energy drift too large 6.03295922073790
- 40.7623276865984 split increased to 2 itime 808686
- itsplit 1
- acceleration/energy drift too large 3.76743568790769
- 14.6040332829347 split increased to 2 itime 809142
- itsplit 1
- acceleration/energy drift too large 4.13754874438400
- 18.2337725436080 split increased to 2 itime 809623
- itsplit 1
-Velocities reset to random values, time 161999.80
- acceleration/energy drift too large 4.61915591810941
- 15.2083008276129 split increased to 2 itime 812048
- itsplit 1
- acceleration/energy drift too large 6.67026259160006
- 16.1113234821336 split increased to 2 itime 813913
- itsplit 1
- acceleration/energy drift too large 5.58387686436455
- 34.9327419785173 split increased to 2 itime 815133
- itsplit 1
- acceleration/energy drift too large 4.08276807715154
- 19.0777719391742 split increased to 2 itime 816262
- itsplit 1
- acceleration/energy drift too large 5.27950585884284
- 24.6189440909066 split increased to 2 itime 816612
- itsplit 1
- acceleration/energy drift too large 6.81190392531213
- 24.6797017641099 split increased to 2 itime 816866
- itsplit 1
- acceleration/energy drift too large 2.93320265977883
- 21.3972634743811 split increased to 2 itime 817074
- itsplit 1
- acceleration/energy drift too large 7.48598917794396
- 32.6082284070652 split increased to 2 itime 817318
- itsplit 1
- acceleration/energy drift too large 8.26129258186401
- 30.6228226158735 split increased to 2 itime 817966
- itsplit 1
- acceleration/energy drift too large 4.77570704216971
- 22.0248529530527 split increased to 2 itime 818008
- itsplit 1
- acceleration/energy drift too large 5.35228511113650
- 15.6578021514609 split increased to 2 itime 818163
- itsplit 1
- acceleration/energy drift too large 4.46753689895765
- 24.3214321902305 split increased to 2 itime 818329
- itsplit 1
- acceleration/energy drift too large 8.65704282458737
- 35.8732029872120 split increased to 2 itime 819528
- itsplit 1
- acceleration/energy drift too large 5.78007710800197
- 22.0861024992975 split increased to 2 itime 819529
- itsplit 1
- acceleration/energy drift too large 4.87823055857814
- 29.8210517689087 split increased to 2 itime 819530
- itsplit 1
- acceleration/energy drift too large 5.74715504704695
- 25.1059119223681 split increased to 2 itime 819900
- itsplit 1
-Velocities reset to random values, time 163999.80
- acceleration/energy drift too large 7.76147643858833
- 29.4585233985278 split increased to 2 itime 821760
- itsplit 1
- acceleration/energy drift too large 3.83798515116589
- 13.2033374964672 split increased to 2 itime 821770
- itsplit 1
- acceleration/energy drift too large 2.49919679902956
- 14.0079057484298 split increased to 2 itime 822357
- itsplit 1
- acceleration/energy drift too large 5.82407528491353
- 25.3257064881128 split increased to 2 itime 824671
- itsplit 1
- acceleration/energy drift too large 5.32627469315376
- 27.4006405978295 split increased to 2 itime 825001
- itsplit 1
- acceleration/energy drift too large 2.33214372413994
- 14.2912364737723 split increased to 2 itime 825739
- itsplit 1
- acceleration/energy drift too large 6.22466386010683
- 17.9960686598819 split increased to 2 itime 826578
- itsplit 1
- acceleration/energy drift too large 5.40935382198015
- 12.1564640761943 split increased to 2 itime 827613
- itsplit 1
- acceleration/energy drift too large 6.86826673909432
- 29.2659566477914 split increased to 2 itime 827895
- itsplit 1
- acceleration/energy drift too large 1.84483561906871
- 10.2687803467267 split increased to 2 itime 827906
- itsplit 1
- acceleration/energy drift too large 4.41335974905746
- 13.2407898890004 split increased to 2 itime 828514
- itsplit 1
- acceleration/energy drift too large 3.02034561393073
- 16.6338408090693 split increased to 2 itime 829946
- itsplit 1
-Velocities reset to random values, time 165999.80
- acceleration/energy drift too large 3.08452972545759
- 10.5044340844618 split increased to 2 itime 830652
- itsplit 1
- acceleration/energy drift too large 4.25104832653793
- 23.6020327369768 split increased to 2 itime 831232
- itsplit 1
- acceleration/energy drift too large 3.85856743565436
- 17.0170700739114 split increased to 2 itime 831257
- itsplit 1
- acceleration/energy drift too large 5.83119008389862
- 17.2210768793317 split increased to 2 itime 831821
- itsplit 1
- acceleration/energy drift too large 2.72811395369507
- 12.2677516099127 split increased to 2 itime 832689
- itsplit 1
- acceleration/energy drift too large 6.59370874136313
- 28.4885900900972 split increased to 2 itime 835818
- itsplit 1
- acceleration/energy drift too large 2.43937127054156
- 15.7146173182305 split increased to 2 itime 836053
- itsplit 1
- acceleration/energy drift too large 6.92352713455002
- 22.3954301350214 split increased to 2 itime 836152
- itsplit 1
- acceleration/energy drift too large 10.3377921290485
- 65.7154067717737 split increased to 2 itime 836657
- itsplit 1
- acceleration/energy drift too large 6.19757696466051
- 20.0374099530676 split increased to 2 itime 836994
- itsplit 1
- acceleration/energy drift too large 2.92297915921742
- 10.2742942501505 split increased to 2 itime 838306
- itsplit 1
- acceleration/energy drift too large 2.40425053490664
- 10.9015965976524 split increased to 2 itime 838561
- itsplit 1
- acceleration/energy drift too large 4.97086160917120
- 12.5812660991000 split increased to 2 itime 839160
- itsplit 1
-Velocities reset to random values, time 167999.80
- acceleration/energy drift too large 4.42382407486215
- 20.5996592580773 split increased to 2 itime 840102
- itsplit 1
- acceleration/energy drift too large 4.35570287778676
- 12.7768539335291 split increased to 2 itime 840130
- itsplit 1
- acceleration/energy drift too large 11.9814639271485
- 70.1879084920940 split increased to 2 itime 841497
- itsplit 1
- acceleration/energy drift too large 3.68225950799101
- 15.1774100075725 split increased to 2 itime 842027
- itsplit 1
- acceleration/energy drift too large 5.52356101604260
- 21.6925019980335 split increased to 2 itime 842475
- itsplit 1
- acceleration/energy drift too large 4.84176523358378
- 20.1892075942597 split increased to 2 itime 843439
- itsplit 1
- acceleration/energy drift too large 4.34206175859455
- 20.2417658406234 split increased to 2 itime 844110
- itsplit 1
- acceleration/energy drift too large 5.39278510422845
- 11.7355225791856 split increased to 2 itime 847857
- itsplit 1
- acceleration/energy drift too large 9.32972240718352
- 42.9981090151215 split increased to 2 itime 848216
- itsplit 1
- acceleration/energy drift too large 2.45326740453658
- 10.4502112328651 split increased to 2 itime 848663
- itsplit 1
-Velocities reset to random values, time 169999.80
- acceleration/energy drift too large 4.01177317857258
- 15.4009906152363 split increased to 2 itime 852663
- itsplit 1
- acceleration/energy drift too large 5.32832053515490
- 12.1204317802878 split increased to 2 itime 852686
- itsplit 1
- acceleration/energy drift too large 3.98636743684713
- 15.6031059097922 split increased to 2 itime 852761
- itsplit 1
- acceleration/energy drift too large 6.09133283299758
- 19.8555633563983 split increased to 2 itime 854979
- itsplit 1
- acceleration/energy drift too large 3.29060199291763
- 13.0109398182878 split increased to 2 itime 856327
- itsplit 1
- acceleration/energy drift too large 5.42684472176758
- 15.2348467137553 split increased to 2 itime 857245
- itsplit 1
- acceleration/energy drift too large 6.58400124516784
- 20.3796919761434 split increased to 2 itime 859603
- itsplit 1
-Velocities reset to random values, time 171999.80
- acceleration/energy drift too large 4.80220914999480
- 10.1339151576946 split increased to 2 itime 860051
- itsplit 1
- acceleration/energy drift too large 5.61406210317378
- 13.1287090195770 split increased to 2 itime 862241
- itsplit 1
- acceleration/energy drift too large 8.68857308572128
- 35.3468372891964 split increased to 2 itime 862544
- itsplit 1
- acceleration/energy drift too large 7.72016803392450
- 34.0202217339789 split increased to 2 itime 863102
- itsplit 1
- acceleration/energy drift too large 4.46722802391829
- 20.6389178636878 split increased to 2 itime 864411
- itsplit 1
- acceleration/energy drift too large 4.26167219403029
- 17.7515715413730 split increased to 2 itime 865334
- itsplit 1
- acceleration/energy drift too large 4.22973432515897
- 15.7119262696159 split increased to 2 itime 865360
- itsplit 1
- acceleration/energy drift too large 3.42514822772696
- 28.5112804028908 split increased to 2 itime 865600
- itsplit 1
- acceleration/energy drift too large 7.56665436731381
- 13.8427274354859 split increased to 2 itime 866445
- itsplit 1
- acceleration/energy drift too large 5.75578779139162
- 16.2833218762952 split increased to 2 itime 866518
- itsplit 1
- acceleration/energy drift too large 14.1661847765509
- 76.8908589401424 split increased to 2 itime 866547
- itsplit 1
- acceleration/energy drift too large 4.76568051040051
- 17.5682634591496 split increased to 2 itime 866640
- itsplit 1
- acceleration/energy drift too large 3.61741601860296
- 14.7319553745138 split increased to 2 itime 866664
- itsplit 1
- acceleration/energy drift too large 4.23149370106149
- 11.2728063972302 split increased to 2 itime 867981
- itsplit 1
- acceleration/energy drift too large 4.37261015614908
- 16.2752457006339 split increased to 2 itime 868277
- itsplit 1
- acceleration/energy drift too large 5.39311996656503
- 14.8284667670240 split increased to 2 itime 868886
- itsplit 1
- acceleration/energy drift too large 6.42637114225298
- 25.3752062598473 split increased to 2 itime 869480
- itsplit 1
- acceleration/energy drift too large 3.61218759810998
- 10.1041583750837 split increased to 2 itime 869842
- itsplit 1
-Velocities reset to random values, time 173999.80
- acceleration/energy drift too large 5.26224574508002
- 13.9609489980110 split increased to 2 itime 870684
- itsplit 1
- acceleration/energy drift too large 4.58902038030952
- 15.1875174577019 split increased to 2 itime 873573
- itsplit 1
- acceleration/energy drift too large 13.9613658556561
- 89.6770171184682 split increased to 2 itime 876474
- itsplit 1
- acceleration/energy drift too large 5.19745848633278
- 13.5552548236322 split increased to 2 itime 876664
- itsplit 1
- acceleration/energy drift too large 7.21262992004234
- 26.1162178372731 split increased to 2 itime 878940
- itsplit 1
- acceleration/energy drift too large 3.19181255264547
- 26.8749444803355 split increased to 2 itime 879426
- itsplit 1
-Velocities reset to random values, time 175999.80
- acceleration/energy drift too large 3.06977792748143
- 10.9931982294421 split increased to 2 itime 880666
- itsplit 1
- acceleration/energy drift too large 2.75694849461784
- 11.7667639269563 split increased to 2 itime 882687
- itsplit 1
- acceleration/energy drift too large 2.09375992110116
- 12.8053419691018 split increased to 2 itime 882743
- itsplit 1
- acceleration/energy drift too large 7.06028544458109
- 23.8162294557140 split increased to 2 itime 884464
- itsplit 1
- acceleration/energy drift too large 4.64639653219010
- 17.7407870408273 split increased to 2 itime 884469
- itsplit 1
- acceleration/energy drift too large 7.70312672473051
- 16.5990540034600 split increased to 2 itime 885812
- itsplit 1
- acceleration/energy drift too large 10.5966941671069
- 56.4906800020849 split increased to 2 itime 887024
- itsplit 1
- acceleration/energy drift too large 4.52503097126906
- 10.1162669551670 split increased to 2 itime 887317
- itsplit 1
-Velocities reset to random values, time 177999.80
- acceleration/energy drift too large 8.69619961973597
- 34.2998760748367 split increased to 2 itime 893460
- itsplit 1
- acceleration/energy drift too large 4.81374567429138
- 21.4606246013860 split increased to 2 itime 894160
- itsplit 1
- acceleration/energy drift too large 6.40577581382601
- 18.0537684065880 split increased to 2 itime 895597
- itsplit 1
- acceleration/energy drift too large 8.92645731056566
- 41.9458186500683 split increased to 2 itime 896355
- itsplit 1
- acceleration/energy drift too large 7.61581689275868
- 20.6076007994704 split increased to 2 itime 898012
- itsplit 1
-Velocities reset to random values, time 179999.80
- REMD synchro at 900000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 369.171875000000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.44444 9
-ACC 2 260.00000 0.11111 9
-ACC 3 270.00000 0.66667 9
-ACC 4 280.00000 0.33333 9
-ACC 5 290.00000 0.88889 9
-ACC 6 300.00000 0.55556 9
-ACC 7 310.00000 0.44444 9
-ACC 8 320.00000 0.55556 9
-ACC 9 330.00000 0.55556 9
-ACC 10 340.00000 0.77778 9
-ACC 11 350.00000 0.55556 9
-ACC 12 360.00000 0.88889 9
-ACC 13 370.00000 0.88889 9
-ACC 14 380.00000 1.00000 9
-ACC 15 390.00000 0.66667 9
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 8.05481103337943
- 31.1250684426175 split increased to 2 itime 900965
- itsplit 1
- acceleration/energy drift too large 2.61701571818722
- 11.2523407808492 split increased to 2 itime 901069
- itsplit 1
- acceleration/energy drift too large 5.02527464245620
- 30.8075250634187 split increased to 2 itime 902459
- itsplit 1
- acceleration/energy drift too large 3.63754398330254
- 13.0323950177681 split increased to 2 itime 905694
- itsplit 1
- acceleration/energy drift too large 5.15769862220467
- 20.1188377501454 split increased to 2 itime 909430
- itsplit 1
- acceleration/energy drift too large 7.64897381808747
- 43.5816957290465 split increased to 2 itime 909945
- itsplit 1
-Velocities reset to random values, time 181999.80
- acceleration/energy drift too large 6.43965794544967
- 19.4895452720833 split increased to 2 itime 915325
- itsplit 1
- acceleration/energy drift too large 3.57245023717684
- 12.2804834660481 split increased to 2 itime 917812
- itsplit 1
- acceleration/energy drift too large 2.76618512052184
- 16.0797115374640 split increased to 2 itime 918571
- itsplit 1
- acceleration/energy drift too large 3.93706142966390
- 13.8735354497499 split increased to 2 itime 918967
- itsplit 1
- acceleration/energy drift too large 5.55311303360152
- 10.7282234186528 split increased to 2 itime 919348
- itsplit 1
-Velocities reset to random values, time 183999.80
- acceleration/energy drift too large 2.69169427088324
- 11.0914612938132 split increased to 2 itime 920811
- itsplit 1
- acceleration/energy drift too large 6.22566156787866
- 15.1582361098060 split increased to 2 itime 921276
- itsplit 1
- acceleration/energy drift too large 2.98890256972757
- 11.1881202362247 split increased to 2 itime 921277
- itsplit 1
- acceleration/energy drift too large 5.27814141151621
- 10.6341631584489 split increased to 2 itime 925823
- itsplit 1
- acceleration/energy drift too large 5.81284524109278
- 24.5891252197165 split increased to 2 itime 927653
- itsplit 1
- acceleration/energy drift too large 5.48119060386932
- 10.8480485065602 split increased to 2 itime 927898
- itsplit 1
- acceleration/energy drift too large 8.51979883796464
- 42.4999980680505 split increased to 2 itime 928346
- itsplit 1
-Velocities reset to random values, time 185999.80
- acceleration/energy drift too large 4.80529118356420
- 25.2031100504070 split increased to 2 itime 930834
- itsplit 1
- acceleration/energy drift too large 5.02860584553965
- 12.7568458295912 split increased to 2 itime 931692
- itsplit 1
- acceleration/energy drift too large 4.89229708246707
- 12.5377126475266 split increased to 2 itime 932447
- itsplit 1
- acceleration/energy drift too large 4.55470478641012
- 12.4519867462869 split increased to 2 itime 934346
- itsplit 1
- acceleration/energy drift too large 4.69468097998586
- 11.9087258610449 split increased to 2 itime 934689
- itsplit 1
- acceleration/energy drift too large 3.18264593449796
- 11.0633353061993 split increased to 2 itime 934793
- itsplit 1
- acceleration/energy drift too large 4.53434968843685
- 24.6277881599707 split increased to 2 itime 935343
- itsplit 1
- acceleration/energy drift too large 4.90733753505980
- 10.5255027704337 split increased to 2 itime 935641
- itsplit 1
- acceleration/energy drift too large 2.75682345103759
- 19.4700407057487 split increased to 2 itime 936307
- itsplit 1
- acceleration/energy drift too large 4.60486379485938
- 10.2498467363683 split increased to 2 itime 936429
- itsplit 1
- acceleration/energy drift too large 5.79733375322079
- 24.1610180437751 split increased to 2 itime 937093
- itsplit 1
- acceleration/energy drift too large 5.51725381536469
- 32.0439873409124 split increased to 2 itime 937975
- itsplit 1
- acceleration/energy drift too large 6.51073858825441
- 28.7804807643715 split increased to 2 itime 939602
- itsplit 1
-Velocities reset to random values, time 187999.80
- acceleration/energy drift too large 4.69124760082540
- 18.9492456626369 split increased to 2 itime 940209
- itsplit 1
- acceleration/energy drift too large 6.74917361811743
- 26.4067228155295 split increased to 2 itime 940552
- itsplit 1
- acceleration/energy drift too large 2.30403830889995
- 11.0353766604116 split increased to 2 itime 940553
- itsplit 1
- acceleration/energy drift too large 7.58938092984247
- 22.9615923802984 split increased to 2 itime 942358
- itsplit 1
- acceleration/energy drift too large 2.76641659989110
- 14.3964130983322 split increased to 2 itime 942788
- itsplit 1
-Velocities reset to random values, time 189999.80
- acceleration/energy drift too large 6.58530653390531
- 22.4859420632773 split increased to 2 itime 953719
- itsplit 1
- acceleration/energy drift too large 2.20946495883106
- 11.2370277953960 split increased to 2 itime 953862
- itsplit 1
- acceleration/energy drift too large 5.02444840583848
- 16.0241584872741 split increased to 2 itime 955055
- itsplit 1
-Velocities reset to random values, time 191999.80
- acceleration/energy drift too large 2.10299074366612
- 19.5004738340991 split increased to 2 itime 960574
- itsplit 1
- acceleration/energy drift too large 5.41995275991857
- 17.5218697503181 split increased to 2 itime 961110
- itsplit 1
- acceleration/energy drift too large 11.9102885387065
- 71.0034174953536 split increased to 2 itime 965692
- itsplit 1
- acceleration/energy drift too large 11.1274389276124
- 65.4047394032986 split increased to 2 itime 966331
- itsplit 1
- acceleration/energy drift too large 4.24867145405369
- 12.0764923969973 split increased to 2 itime 966904
- itsplit 1
- acceleration/energy drift too large 3.82817695875608
- 10.1489345125422 split increased to 2 itime 966955
- itsplit 1
- acceleration/energy drift too large 7.47896016748512
- 27.6262383698179 split increased to 2 itime 968640
- itsplit 1
-Velocities reset to random values, time 193999.80
- acceleration/energy drift too large 3.94393782285029
- 10.5862614622132 split increased to 2 itime 972125
- itsplit 1
- acceleration/energy drift too large 5.76091206616941
- 11.5268674559521 split increased to 2 itime 975965
- itsplit 1
- acceleration/energy drift too large 5.71679793282402
- 14.0795604230499 split increased to 2 itime 977564
- itsplit 1
- acceleration/energy drift too large 3.62396320322734
- 28.6225936301255 split increased to 2 itime 979056
- itsplit 1
-Velocities reset to random values, time 195999.80
- acceleration/energy drift too large 4.18453503321953
- 11.0635650122307 split increased to 2 itime 980017
- itsplit 1
- acceleration/energy drift too large 7.73835889693810
- 24.2414778992307 split increased to 2 itime 980985
- itsplit 1
- acceleration/energy drift too large 12.3730317994160
- 71.8787411639125 split increased to 2 itime 981576
- itsplit 1
- acceleration/energy drift too large 1.75743579269170
- 12.6933438961326 split increased to 2 itime 983419
- itsplit 1
- acceleration/energy drift too large 6.32615527831737
- 17.2147332675926 split increased to 2 itime 985069
- itsplit 1
-Velocities reset to random values, time 197999.80
- acceleration/energy drift too large 6.26052207476379
- 18.1020521060995 split increased to 2 itime 991330
- itsplit 1
- acceleration/energy drift too large 4.67394120722699
- 10.8622066679894 split increased to 2 itime 994289
- itsplit 1
- acceleration/energy drift too large 5.22911240035505
- 12.3138345895850 split increased to 2 itime 995212
- itsplit 1
- acceleration/energy drift too large 6.33230397412798
- 16.8702364297813 split increased to 2 itime 996909
- itsplit 1
- acceleration/energy drift too large 4.53146621264599
- 18.1733607039933 split increased to 2 itime 998421
- itsplit 1
-Velocities reset to random values, time 199999.80
- REMD synchro at 1000000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- writing restart at the end of run
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 1.17188E-02
- Energy & gradient evaluation: 3.75598E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.09824E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 409.886718750000 sec
projects / unres.git / blobdiff