+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1L2Y_MREMD.inp
- Output file : 1L2Y_MREMD.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 2 2 2 2 2 2
- 2 2 2 2 2 2
- 2 2 2 2
- Total number of replicas 32
-
-============================== End of REMD run setup =============================
-
-
-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 32 time before 1.562500000000000E-002
- NREP= 16
- i2rep 1 1 2 2 3 3 4 4 5 5
- 6 6 7 7 8 8 9 9 10 10 11
- 11 12 12 13 13 14 14 15 15 16 16
- i2set 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 1 1
- i,j,il,il1,i_index(i,j,il,il1)
-ifirst 1 2
- nupa 1: 3 4
-ndowna 1:
- nupa 2: 3 4
-ndowna 2:
- nupa 3: 5 6
-ndowna 3: 1 2
- nupa 4: 5 6
-ndowna 4: 1 2
- nupa 5: 7 8
-ndowna 5: 3 4
- nupa 6: 7 8
-ndowna 6: 3 4
- nupa 7: 9 10
-ndowna 7: 5 6
- nupa 8: 9 10
-ndowna 8: 5 6
- nupa 9: 11 12
-ndowna 9: 7 8
- nupa 10: 11 12
-ndowna 10: 7 8
- nupa 11: 13 14
-ndowna 11: 9 10
- nupa 12: 13 14
-ndowna 12: 9 10
- nupa 13: 15 16
-ndowna 13: 11 12
- nupa 14: 15 16
-ndowna 14: 11 12
- nupa 15: 17 18
-ndowna 15: 13 14
- nupa 16: 17 18
-ndowna 16: 13 14
- nupa 17: 19 20
-ndowna 17: 15 16
- nupa 18: 19 20
-ndowna 18: 15 16
- nupa 19: 21 22
-ndowna 19: 17 18
- nupa 20: 21 22
-ndowna 20: 17 18
- nupa 21: 23 24
-ndowna 21: 19 20
- nupa 22: 23 24
-ndowna 22: 19 20
- nupa 23: 25 26
-ndowna 23: 21 22
- nupa 24: 25 26
-ndowna 24: 21 22
- nupa 25: 27 28
-ndowna 25: 23 24
- nupa 26: 27 28
-ndowna 26: 23 24
- nupa 27: 29 30
-ndowna 27: 25 26
- nupa 28: 29 30
-ndowna 28: 25 26
- nupa 29: 31 32
-ndowna 29: 27 28
- nupa 30: 31 32
-ndowna 30: 27 28
- nupa 31:
-ndowna 31: 29 30
- nupa 32:
-ndowna 32: 29 30
- REMD Temperature: 250.00000
-====================MD calculation start====================
- Initial velocities randomly generated
- Initial velocities
- 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
- 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
- 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
- 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
- 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
- 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
- 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
- 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
- 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
- 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
- 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
- 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
- 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
- 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
- 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
- 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
- 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
- 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
- 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
- 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
- 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
- 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- Calling the zero-angular momentum subroutine
- vcm right after adjustment:
- 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
-
-
- alpha-carbon coordinates centroid coordinates
- X Y Z X Y Z
-D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
-LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
-TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
-ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
-GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
-TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
-LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
-LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
-ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
-GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
-GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
-PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
-SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
-SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
-GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
-ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
-PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
-PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
-PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
-SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
-D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
-GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 180.000 180.000
- Potential energy and its components
-
-Virtual-chain energies:
-
-EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
-EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
-EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
-ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
-ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
-EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
-ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
-ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-UCONST= 0.000000E+00 (Constraint energy)
-ETOT= 2.499553E+01 (total)
-
-Initial:
- Kinetic energy 2.63515E+01
- potential energy 2.49955E+01
- total energy 5.13470E+01
-
- maximum acceleration 7.10627E-01
-
- Setup time 2.343750000000000E-002
- acceleration/energy drift too large 6.01872884623843
- 20.2592193941127 split increased to 2 itime 139
- itsplit 1
- acceleration/energy drift too large 5.27112114968694
- 24.5947094282993 split increased to 2 itime 811
- itsplit 1
- acceleration/energy drift too large 4.11749741993015
- 10.0233573756981 split increased to 2 itime 812
- itsplit 1
- acceleration/energy drift too large 6.78156239205624
- 46.6376162381685 split increased to 2 itime 1036
- itsplit 1
- acceleration/energy drift too large 9.31079499697821
- 31.7226708145899 split increased to 2 itime 2891
- itsplit 1
- acceleration/energy drift too large 6.21988967563635
- 16.7074784854902 split increased to 2 itime 3759
- itsplit 1
- acceleration/energy drift too large 1.80361188606243
- 12.1415737284860 split increased to 2 itime 4945
- itsplit 1
- acceleration/energy drift too large 5.12402735643209
- 29.4650551506901 split increased to 2 itime 5095
- itsplit 1
- acceleration/energy drift too large 2.83404312115991
- 14.2652706563271 split increased to 2 itime 5279
- itsplit 1
- acceleration/energy drift too large 3.34004923031108
- 13.9147219048335 split increased to 2 itime 5456
- itsplit 1
- acceleration/energy drift too large 3.94199203323793
- 14.7105414366802 split increased to 2 itime 5684
- itsplit 1
- acceleration/energy drift too large 4.58176126929386
- 18.9652642544041 split increased to 2 itime 6659
- itsplit 1
- acceleration/energy drift too large 4.23308137134488
- 20.0605747926315 split increased to 2 itime 7737
- itsplit 1
- acceleration/energy drift too large 5.69874662777226
- 13.1487157869994 split increased to 2 itime 8176
- itsplit 1
- acceleration/energy drift too large 8.80799290368255
- 36.1731351413900 split increased to 2 itime 8328
- itsplit 1
- acceleration/energy drift too large 4.83324003078720
- 10.4766940200828 split increased to 2 itime 8736
- itsplit 1
- acceleration/energy drift too large 2.74481026144746
- 15.5635977279567 split increased to 2 itime 9154
- itsplit 1
-Velocities reset to random values, time 1999.80
- acceleration/energy drift too large 14.0404045922975
- 68.7798479910309 split increased to 2 itime 10160
- itsplit 1
- acceleration/energy drift too large 1.50316818806266
- 10.5002113048853 split increased to 2 itime 10590
- itsplit 1
- acceleration/energy drift too large 5.43166515803004
- 13.9130864336143 split increased to 2 itime 11052
- itsplit 1
- acceleration/energy drift too large 4.18833595053208
- 22.5560767264168 split increased to 2 itime 12025
- itsplit 1
- acceleration/energy drift too large 5.05652196479640
- 14.4921485139768 split increased to 2 itime 13325
- itsplit 1
- acceleration/energy drift too large 4.45939796981960
- 16.5366763212833 split increased to 2 itime 15176
- itsplit 1
- acceleration/energy drift too large 2.65463078527267
- 16.4090157418096 split increased to 2 itime 16444
- itsplit 1
- acceleration/energy drift too large 4.83718887683354
- 14.1174528410817 split increased to 2 itime 17097
- itsplit 1
- acceleration/energy drift too large 6.31119970893411
- 16.8460396165817 split increased to 2 itime 19697
- itsplit 1
- acceleration/energy drift too large 4.02987312329386
- 10.3471546915559 split increased to 2 itime 19819
- itsplit 1
- acceleration/energy drift too large 3.99202782706859
- 10.0203344095428 split increased to 2 itime 19834
- itsplit 1
-Velocities reset to random values, time 3999.80
- acceleration/energy drift too large 6.16108168523388
- 17.6884977232375 split increased to 2 itime 22438
- itsplit 1
- acceleration/energy drift too large 2.32814200502473
- 10.4235372979880 split increased to 4 itime 22438
- itsplit 1
- acceleration/energy drift too large 6.04820859670261
- 17.2116778245396 split increased to 2 itime 22949
- itsplit 1
- acceleration/energy drift too large 9.39321822080475
- 40.3009380499136 split increased to 2 itime 24190
- itsplit 1
- acceleration/energy drift too large 12.2349397254060
- 65.3702132086642 split increased to 2 itime 25430
- itsplit 1
- acceleration/energy drift too large 3.56592545350488
- 18.7333147770938 split increased to 2 itime 26054
- itsplit 1
- acceleration/energy drift too large 4.94539499627627
- 11.7236757967914 split increased to 2 itime 27422
- itsplit 1
- acceleration/energy drift too large 6.34859604644822
- 15.8808952575016 split increased to 2 itime 28830
- itsplit 1
- acceleration/energy drift too large 7.97849023708925
- 18.7636280341567 split increased to 2 itime 29314
- itsplit 1
-Velocities reset to random values, time 5999.80
- acceleration/energy drift too large 5.71322468319090
- 13.0840605575853 split increased to 2 itime 30269
- itsplit 1
- acceleration/energy drift too large 6.08204819236797
- 11.5030063880184 split increased to 2 itime 32467
- itsplit 1
- acceleration/energy drift too large 4.62814684819236
- 15.4269491395818 split increased to 2 itime 33071
- itsplit 1
- acceleration/energy drift too large 4.70153961675083
- 13.2205867635956 split increased to 2 itime 37548
- itsplit 1
- acceleration/energy drift too large 4.25311269514877
- 12.1931048233601 split increased to 2 itime 37870
- itsplit 1
-Velocities reset to random values, time 7999.80
- acceleration/energy drift too large 3.85720530076065
- 10.7533701949358 split increased to 2 itime 40923
- itsplit 1
- acceleration/energy drift too large 4.70796821872959
- 10.0261038188810 split increased to 2 itime 42324
- itsplit 1
- acceleration/energy drift too large 3.96818438961114
- 10.8885252102699 split increased to 2 itime 42612
- itsplit 1
- acceleration/energy drift too large 4.09393162352054
- 11.5790376309746 split increased to 2 itime 43050
- itsplit 1
- acceleration/energy drift too large 4.11712862523380
- 11.0072201435151 split increased to 2 itime 44766
- itsplit 1
- acceleration/energy drift too large 2.35382036918792
- 13.3099228493673 split increased to 2 itime 45474
- itsplit 1
- acceleration/energy drift too large 1.94630935135251
- 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 40.9687500000000 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 2
-ACC 2 260.00000 0.50000 2
-ACC 3 270.00000 0.50000 2
-ACC 4 280.00000 1.00000 2
-ACC 5 290.00000 1.00000 2
-ACC 6 300.00000 1.00000 2
-ACC 7 310.00000 1.00000 2
-ACC 8 320.00000 0.50000 2
-ACC 9 330.00000 0.50000 2
-ACC 10 340.00000 0.50000 2
-ACC 11 350.00000 1.00000 2
-ACC 12 360.00000 1.00000 2
-ACC 13 370.00000 1.00000 2
-ACC 14 380.00000 1.00000 2
-ACC 15 390.00000 1.00000 2
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 5.30479153111135
- 32.7183846714053 split increased to 2 itime 100827
- itsplit 1
- acceleration/energy drift too large 9.22099333317887
- 37.7678774510184 split increased to 2 itime 101064
- itsplit 1
- acceleration/energy drift too large 6.83705434534516
- 19.7948572520227 split increased to 2 itime 103347
- itsplit 1
- acceleration/energy drift too large 3.62758568381967
- 13.3868723618269 split increased to 2 itime 104771
- itsplit 1
- acceleration/energy drift too large 1.28740660298988
- 10.9625518324737 split increased to 2 itime 104877
- itsplit 1
- acceleration/energy drift too large 3.00359038965876
- 10.9089748353496 split increased to 2 itime 105225
- itsplit 1
- acceleration/energy drift too large 6.59710964322336
- 19.9436512291436 split increased to 2 itime 105571
- itsplit 1
- acceleration/energy drift too large 2.59450950912824
- 15.9477257800052 split increased to 2 itime 107435
- itsplit 1
- acceleration/energy drift too large 11.8469126797054
- 62.6720329303470 split increased to 2 itime 109698
- itsplit 1
-Velocities reset to random values, time 21999.80
- acceleration/energy drift too large 4.67667714775613
- 14.3220169779296 split increased to 2 itime 114515
- itsplit 1
- acceleration/energy drift too large 1.47149135649588
- 13.2849595556945 split increased to 2 itime 114516
- itsplit 1
- acceleration/energy drift too large 6.53334308136208
- 17.1429048544320 split increased to 2 itime 114687
- itsplit 1
- acceleration/energy drift too large 5.49126088265693
- 15.0726841996235 split increased to 2 itime 116232
- itsplit 1
- acceleration/energy drift too large 2.35083952362108
- 16.2615651242920 split increased to 2 itime 119069
- itsplit 1
- acceleration/energy drift too large 2.53374937388076
- 13.7890630887510 split increased to 2 itime 119365
- itsplit 1
- acceleration/energy drift too large 5.68869941458716
- 17.1251864508609 split increased to 2 itime 119589
- itsplit 1
-Velocities reset to random values, time 23999.80
- acceleration/energy drift too large 3.46875069672194
- 14.1650871917352 split increased to 2 itime 120024
- itsplit 1
- acceleration/energy drift too large 5.35983273753198
- 17.7545992959714 split increased to 2 itime 120722
- itsplit 1
- acceleration/energy drift too large 2.69115114165305
- 12.5578282153985 split increased to 2 itime 121072
- itsplit 1
- acceleration/energy drift too large 8.92426812054165
- 43.0380153963682 split increased to 2 itime 121593
- itsplit 1
- acceleration/energy drift too large 2.80862827736768
- 17.8780743426604 split increased to 4 itime 121593
- itsplit 1
- acceleration/energy drift too large 6.44963434250421
- 27.0704195221939 split increased to 2 itime 123932
- itsplit 1
- acceleration/energy drift too large 11.4204880014522
- 77.2449800161233 split increased to 2 itime 125528
- itsplit 1
- acceleration/energy drift too large 6.26956083802194
- 15.0033705470759 split increased to 2 itime 129953
- itsplit 1
-Velocities reset to random values, time 25999.80
- acceleration/energy drift too large 11.9950337692422
- 66.7445687178871 split increased to 2 itime 131446
- itsplit 1
- acceleration/energy drift too large 7.39799040535664
- 25.4558017873048 split increased to 2 itime 133388
- itsplit 1
- acceleration/energy drift too large 7.80533028372326
- 49.8575549355695 split increased to 2 itime 133766
- itsplit 1
- acceleration/energy drift too large 4.57106664339688
- 11.5383805377247 split increased to 2 itime 135200
- itsplit 1
- acceleration/energy drift too large 2.46638430907786
- 12.0236663284555 split increased to 2 itime 138415
- itsplit 1
-Velocities reset to random values, time 27999.80
- acceleration/energy drift too large 4.09953985498909
- 11.4755856424183 split increased to 2 itime 140183
- itsplit 1
- acceleration/energy drift too large 3.04683218402603
- 11.2554979946582 split increased to 2 itime 140926
- itsplit 1
- acceleration/energy drift too large 3.79217439911290
- 10.8635749654404 split increased to 2 itime 142747
- itsplit 1
- acceleration/energy drift too large 3.26775080400935
- 19.8580527907864 split increased to 2 itime 143947
- itsplit 1
- acceleration/energy drift too large 6.91951069605565
- 21.0009780640194 split increased to 2 itime 144124
- itsplit 1
- acceleration/energy drift too large 4.23198220778981
- 11.7038874075694 split increased to 2 itime 144960
- itsplit 1
- acceleration/energy drift too large 3.61395855980471
- 26.7041938628218 split increased to 2 itime 145575
- itsplit 1
- acceleration/energy drift too large 9.06140948726832
- 38.5046050873916 split increased to 2 itime 146889
- itsplit 1
- acceleration/energy drift too large 4.36632722688913
- 14.8000149348647 split increased to 2 itime 148748
- itsplit 1
- acceleration/energy drift too large 4.54092210925177
- 13.4100664026597 split increased to 2 itime 149897
- itsplit 1
-Velocities reset to random values, time 29999.80
- acceleration/energy drift too large 6.47119178764283
- 10.7719348396560 split increased to 2 itime 151203
- itsplit 1
- acceleration/energy drift too large 8.00413343430371
- 25.0047637139609 split increased to 2 itime 152674
- itsplit 1
- acceleration/energy drift too large 8.11033650851310
- 43.2921294888434 split increased to 2 itime 153906
- itsplit 1
- acceleration/energy drift too large 5.73774808748230
- 41.3121996205828 split increased to 2 itime 154566
- itsplit 1
- acceleration/energy drift too large 4.83658630972499
- 11.2263777037460 split increased to 2 itime 156598
- itsplit 1
- acceleration/energy drift too large 15.4574211568038
- 110.492945675102 split increased to 2 itime 157700
- itsplit 1
- acceleration/energy drift too large 2.33923685921131
- 11.1333985374754 split increased to 4 itime 157700
- itsplit 2
- acceleration/energy drift too large 2.67362685257378
- 24.5366014360706 split increased to 2 itime 157902
- itsplit 1
- acceleration/energy drift too large 4.20358949652687
- 15.5833076545541 split increased to 2 itime 158586
- itsplit 1
- acceleration/energy drift too large 7.17712699417804
- 26.9852030152952 split increased to 2 itime 159307
- itsplit 1
-Velocities reset to random values, time 31999.80
- acceleration/energy drift too large 3.24794940144217
- 14.2734384626896 split increased to 2 itime 160193
- itsplit 1
- acceleration/energy drift too large 3.43970294419817
- 10.1171354204279 split increased to 2 itime 160199
- itsplit 1
- acceleration/energy drift too large 2.06897556646671
- 10.6296009166735 split increased to 2 itime 160200
- itsplit 1
- acceleration/energy drift too large 2.77169775964682
- 14.7755942435251 split increased to 2 itime 160211
- itsplit 1
- acceleration/energy drift too large 3.42977414913289
- 11.8186996365778 split increased to 2 itime 160217
- itsplit 1
- acceleration/energy drift too large 3.50975405150415
- 15.0678438787267 split increased to 2 itime 162389
- itsplit 1
- acceleration/energy drift too large 3.41646887105571
- 13.0056729464677 split increased to 2 itime 162559
- itsplit 1
- acceleration/energy drift too large 4.20560385169009
- 12.6608673993539 split increased to 2 itime 162629
- itsplit 1
- acceleration/energy drift too large 8.85761141711838
- 34.9170962666287 split increased to 2 itime 163319
- itsplit 1
- acceleration/energy drift too large 3.06853395465094
- 23.2095134557028 split increased to 2 itime 165420
- itsplit 1
- acceleration/energy drift too large 11.5215696811755
- 73.0001952199420 split increased to 2 itime 167940
- itsplit 1
- acceleration/energy drift too large 14.2581978392574
- 78.8414676738210 split increased to 2 itime 168392
- itsplit 1
- acceleration/energy drift too large 8.11137643447097
- 25.7749786429328 split increased to 2 itime 168987
- itsplit 1
-Velocities reset to random values, time 33999.80
- acceleration/energy drift too large 4.94449710560333
- 27.5960117047999 split increased to 2 itime 170962
- itsplit 1
- acceleration/energy drift too large 5.80114466418178
- 37.0142957243123 split increased to 2 itime 171123
- itsplit 1
- acceleration/energy drift too large 8.17697353258330
- 32.5607784627130 split increased to 2 itime 171238
- itsplit 1
- acceleration/energy drift too large 4.67706335661793
- 13.8446094467380 split increased to 2 itime 171951
- itsplit 1
- acceleration/energy drift too large 3.55821361094147
- 12.6928119421075 split increased to 2 itime 172153
- itsplit 1
- acceleration/energy drift too large 2.68882159975445
- 18.7046804242565 split increased to 2 itime 172383
- itsplit 1
- acceleration/energy drift too large 4.81339966386691
- 11.0429044904753 split increased to 2 itime 173978
- itsplit 1
- acceleration/energy drift too large 6.44559547568225
- 17.5187311550819 split increased to 2 itime 175581
- itsplit 1
-Velocities reset to random values, time 35999.80
- acceleration/energy drift too large 7.63015780686967
- 38.2167304588196 split increased to 2 itime 181534
- itsplit 1
- acceleration/energy drift too large 4.24586808539030
- 27.1452160067227 split increased to 2 itime 184738
- itsplit 1
- acceleration/energy drift too large 2.52604350435751
- 12.8679021516249 split increased to 2 itime 185131
- itsplit 1
- acceleration/energy drift too large 3.07991978539439
- 18.4856171599058 split increased to 2 itime 187016
- itsplit 1
- acceleration/energy drift too large 17.2341559140548
- 109.558196953544 split increased to 2 itime 187263
- itsplit 1
- acceleration/energy drift too large 2.70407111680038
- 11.9766440019272 split increased to 2 itime 187797
- itsplit 1
- acceleration/energy drift too large 2.85601163420964
- 10.4667912218996 split increased to 2 itime 187962
- itsplit 1
- acceleration/energy drift too large 3.54860371888249
- 17.0409764352721 split increased to 2 itime 189108
- itsplit 1
-Velocities reset to random values, time 37999.80
- acceleration/energy drift too large 4.17545222375564
- 14.0350918790853 split increased to 2 itime 190536
- itsplit 1
- acceleration/energy drift too large 5.38725125175909
- 13.7194815171194 split increased to 2 itime 192983
- itsplit 1
- acceleration/energy drift too large 4.13121779390983
- 10.4707404865971 split increased to 2 itime 195632
- itsplit 1
- acceleration/energy drift too large 2.69929022213329
- 13.1670958223454 split increased to 2 itime 195633
- itsplit 1
- acceleration/energy drift too large 4.30213556284370
- 16.6021758474957 split increased to 2 itime 196151
- itsplit 1
-Velocities reset to random values, time 39999.80
- REMD synchro at 200000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 82.4257812500000 0.000000000000000E+000
- REMD writing rst time= 7.812500000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.25000 4
-ACC 2 260.00000 0.25000 4
-ACC 3 270.00000 0.50000 4
-ACC 4 280.00000 0.75000 4
-ACC 5 290.00000 1.00000 4
-ACC 6 300.00000 0.75000 4
-ACC 7 310.00000 0.50000 4
-ACC 8 320.00000 0.75000 4
-ACC 9 330.00000 0.50000 4
-ACC 10 340.00000 0.50000 4
-ACC 11 350.00000 1.00000 4
-ACC 12 360.00000 0.75000 4
-ACC 13 370.00000 1.00000 4
-ACC 14 380.00000 1.00000 4
-ACC 15 390.00000 1.00000 4
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
- acceleration/energy drift too large 7.30090016283820
- 15.7095332932774 split increased to 2 itime 200041
- itsplit 1
- acceleration/energy drift too large 2.42357508774481
- 13.8339712481104 split increased to 2 itime 201335
- itsplit 1
- acceleration/energy drift too large 2.56339983715425
- 16.0371804329780 split increased to 2 itime 201526
- itsplit 1
- acceleration/energy drift too large 7.55589930988574
- 24.6175594354758 split increased to 2 itime 202603
- itsplit 1
- acceleration/energy drift too large 2.93841099794953
- 18.6718639219353 split increased to 2 itime 207848
- itsplit 1
- acceleration/energy drift too large 6.57747310707990
- 24.5034800133647 split increased to 2 itime 208740
- itsplit 1
- acceleration/energy drift too large 2.83168809868655
- 16.7704745262047 split increased to 2 itime 209346
- itsplit 1
- acceleration/energy drift too large 3.76135969385638
- 10.4831455893703 split increased to 2 itime 209988
- itsplit 1
-Velocities reset to random values, time 41999.80
- acceleration/energy drift too large 2.68658560955684
- 20.0265063324112 split increased to 2 itime 211006
- itsplit 1
- acceleration/energy drift too large 7.00458441848942
- 22.0926248300972 split increased to 2 itime 212729
- itsplit 1
- acceleration/energy drift too large 2.30068733485124
- 12.1738774115241 split increased to 2 itime 212950
- itsplit 1
- acceleration/energy drift too large 8.55397300503514
- 31.6111139472683 split increased to 2 itime 213200
- itsplit 1
- acceleration/energy drift too large 2.12345485781168
- 14.9237985195986 split increased to 2 itime 213449
- itsplit 1
- acceleration/energy drift too large 9.11976435795469
- 52.2898887375870 split increased to 2 itime 213545
- itsplit 1
- acceleration/energy drift too large 2.88176433900706
- 11.7912237553042 split increased to 2 itime 214716
- itsplit 1
-Velocities reset to random values, time 43999.80
- acceleration/energy drift too large 4.76808917908119
- 15.9308946339895 split increased to 2 itime 220144
- itsplit 1
- acceleration/energy drift too large 2.36642618455310
- 11.0144061062010 split increased to 2 itime 221270
- itsplit 1
- acceleration/energy drift too large 2.92527334489512
- 15.6715426426950 split increased to 2 itime 221668
- itsplit 1
- acceleration/energy drift too large 3.59894411448008
- 11.1107191014724 split increased to 2 itime 222058
- itsplit 1
- acceleration/energy drift too large 5.78835431098490
- 13.3093708837810 split increased to 2 itime 224122
- itsplit 1
- acceleration/energy drift too large 3.99231761831174
- 12.8986251999848 split increased to 2 itime 225566
- itsplit 1
- acceleration/energy drift too large 5.03770169547065
- 14.4393902079831 split increased to 2 itime 226145
- itsplit 1
- acceleration/energy drift too large 10.3554665602495
- 51.5033654655858 split increased to 2 itime 228607
- itsplit 1
-Velocities reset to random values, time 45999.80
- acceleration/energy drift too large 8.05806531710266
- 28.8555573947498 split increased to 2 itime 231119
- itsplit 1
- acceleration/energy drift too large 3.60727368031391
- 22.0785135191138 split increased to 2 itime 234080
- itsplit 1
- acceleration/energy drift too large 1.70525784718388
- 10.7413446217379 split increased to 2 itime 235449
- itsplit 1
- acceleration/energy drift too large 1.57628025985414
- 11.1728863903929 split increased to 2 itime 235708
- itsplit 1
- acceleration/energy drift too large 3.79752381663291
- 24.4572348002863 split increased to 2 itime 235813
- itsplit 1
- acceleration/energy drift too large 3.65596796870913
- 23.1880298720412 split increased to 2 itime 238988
- itsplit 1
- acceleration/energy drift too large 2.71936314809597
- 18.8825708665668 split increased to 2 itime 239232
- itsplit 1
-Velocities reset to random values, time 47999.80
- acceleration/energy drift too large 2.47032591107281
- 10.9075046296878 split increased to 2 itime 245214
- itsplit 1
- acceleration/energy drift too large 6.68159249653997
- 23.4360536297165 split increased to 2 itime 246124
- itsplit 1
- acceleration/energy drift too large 5.17277593040770
- 11.4891680647349 split increased to 2 itime 249861
- itsplit 1
-Velocities reset to random values, time 49999.80
- acceleration/energy drift too large 5.15567827352112
- 14.6234668383740 split increased to 2 itime 252279
- itsplit 1
- acceleration/energy drift too large 5.45218898768761
- 19.6740849541865 split increased to 2 itime 253840
- itsplit 1
- acceleration/energy drift too large 4.27674928918327
- 12.0560902957838 split increased to 2 itime 256317
- itsplit 1
- acceleration/energy drift too large 5.89510846708766
- 20.1060453055151 split increased to 2 itime 257318
- itsplit 1
-Velocities reset to random values, time 51999.80
- acceleration/energy drift too large 5.92801510090747
- 22.8305382087534 split increased to 2 itime 260439
- itsplit 1
- acceleration/energy drift too large 6.18507516147294
- 19.0999571280660 split increased to 2 itime 263163
- itsplit 1
- acceleration/energy drift too large 7.24020986098480
- 31.4291107757521 split increased to 2 itime 266460
- itsplit 1
- acceleration/energy drift too large 6.04665066325909
- 13.2045410376898 split increased to 2 itime 266886
- itsplit 1
- acceleration/energy drift too large 4.66026841148865
- 20.5167921658422 split increased to 2 itime 266956
- itsplit 1
- acceleration/energy drift too large 5.70423760883707
- 15.4259467242031 split increased to 2 itime 268777
- itsplit 1
- acceleration/energy drift too large 7.53428887904614
- 20.2300158871391 split increased to 2 itime 269194
- itsplit 1
- acceleration/energy drift too large 2.60621408685723
- 16.3155411539841 split increased to 2 itime 269853
- itsplit 1
-Velocities reset to random values, time 53999.80
- acceleration/energy drift too large 5.74325060053348
- 15.4945115980728 split increased to 2 itime 270770
- itsplit 1
- acceleration/energy drift too large 9.87939218979541
- 33.7837453874661 split increased to 2 itime 276194
- itsplit 1
- acceleration/energy drift too large 5.21156391837195
- 10.0979936026060 split increased to 2 itime 276527
- itsplit 1
- acceleration/energy drift too large 6.14672081204588
- 16.5305278849373 split increased to 2 itime 277215
- itsplit 1
- acceleration/energy drift too large 8.62006136446299
- 33.8226291806146 split increased to 2 itime 277544
- itsplit 1
- acceleration/energy drift too large 2.60884468541901
- 12.7434801487574 split increased to 4 itime 277544
- itsplit 1
- acceleration/energy drift too large 5.16077804443159
- 11.8794425656279 split increased to 2 itime 277758
- itsplit 1
- acceleration/energy drift too large 4.94426554045047
- 14.8093307012506 split increased to 2 itime 277904
- itsplit 1
-Velocities reset to random values, time 55999.80
- acceleration/energy drift too large 7.17459655174860
- 13.2412304825822 split increased to 2 itime 282778
- itsplit 1
- acceleration/energy drift too large 4.22641348778808
- 10.1440059139484 split increased to 2 itime 284911
- itsplit 1
- acceleration/energy drift too large 4.64582996423248
- 15.4837273910564 split increased to 2 itime 286473
- itsplit 1
- acceleration/energy drift too large 4.08595625781387
- 11.1460974323839 split increased to 2 itime 286933
- itsplit 1
- acceleration/energy drift too large 2.19067749869458
- 11.8843351515195 split increased to 2 itime 287486
- itsplit 1
-Velocities reset to random values, time 57999.80
- acceleration/energy drift too large 4.57648020139244
- 12.5786733316445 split increased to 2 itime 290348
- itsplit 1
- acceleration/energy drift too large 5.80267876042894
- 17.1998318064312 split increased to 2 itime 291055
- itsplit 1
- acceleration/energy drift too large 8.40274351953998
- 39.4857927014631 split increased to 2 itime 292852
- itsplit 1
- acceleration/energy drift too large 8.53178193741574
- 35.1859515915814 split increased to 2 itime 296389
- itsplit 1
- acceleration/energy drift too large 2.40076289210309
- 18.2372146671887 split increased to 2 itime 296736
- itsplit 1
- acceleration/energy drift too large 1.66755721706243
- 11.3829331634424 split increased to 2 itime 296804
- itsplit 1
- acceleration/energy drift too large 4.95069416582966
- 16.5582299633402 split increased to 2 itime 297326
- itsplit 1
- acceleration/energy drift too large 5.44096351126932
- 13.0203131736102 split increased to 2 itime 297849
- itsplit 1
- acceleration/energy drift too large 1.96041354960641
- 13.2275501941364 split increased to 2 itime 299073
- itsplit 1
-Velocities reset to random values, time 59999.80
- REMD synchro at 300000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 124.101562500000 0.000000000000000E+000
- REMD writing rst time= 7.812500000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.16667 6
-ACC 2 260.00000 0.16667 6
-ACC 3 270.00000 0.66667 6
-ACC 4 280.00000 0.83333 6
-ACC 5 290.00000 0.83333 6
-ACC 6 300.00000 0.83333 6
-ACC 7 310.00000 0.66667 6
-ACC 8 320.00000 0.66667 6
-ACC 9 330.00000 0.66667 6
-ACC 10 340.00000 0.50000 6
-ACC 11 350.00000 1.00000 6
-ACC 12 360.00000 0.83333 6
-ACC 13 370.00000 0.83333 6
-ACC 14 380.00000 1.00000 6
-ACC 15 390.00000 1.00000 6
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 11.8835850656472
- 59.3605813372361 split increased to 2 itime 300687
- itsplit 1
- acceleration/energy drift too large 3.03188083380591
- 20.0776219255604 split increased to 2 itime 302450
- itsplit 1
- acceleration/energy drift too large 7.18724375516662
- 18.8235967892789 split increased to 2 itime 307116
- itsplit 1
- acceleration/energy drift too large 5.23440751513935
- 15.5328261688308 split increased to 2 itime 307978
- itsplit 1
- acceleration/energy drift too large 5.18891311133133
- 11.5486517135082 split increased to 2 itime 309048
- itsplit 1
-Velocities reset to random values, time 61999.80
- acceleration/energy drift too large 5.94596316829142
- 15.6697169716881 split increased to 2 itime 310771
- itsplit 1
- acceleration/energy drift too large 4.50128909677026
- 11.7188941428861 split increased to 2 itime 311184
- itsplit 1
- acceleration/energy drift too large 2.88727459001362
- 17.0613881289454 split increased to 2 itime 315121
- itsplit 1
- acceleration/energy drift too large 5.99451845301504
- 14.7446320304424 split increased to 2 itime 316666
- itsplit 1
- acceleration/energy drift too large 4.69555790040009
- 10.2635773873968 split increased to 2 itime 316770
- itsplit 1
- acceleration/energy drift too large 5.61109984052246
- 23.5248838504998 split increased to 2 itime 317009
- itsplit 1
- acceleration/energy drift too large 3.97626273882810
- 10.7050158097533 split increased to 2 itime 318451
- itsplit 1
- acceleration/energy drift too large 3.93026888825868
- 14.4340790296369 split increased to 2 itime 319151
- itsplit 1
- acceleration/energy drift too large 3.76885090296648
- 18.0826927449576 split increased to 2 itime 319805
- itsplit 1
-Velocities reset to random values, time 63999.80
- acceleration/energy drift too large 4.08803942705843
- 11.8205873394884 split increased to 2 itime 322007
- itsplit 1
- acceleration/energy drift too large 3.92579781793047
- 15.7690873890693 split increased to 2 itime 323090
- itsplit 1
- acceleration/energy drift too large 4.27265135737032
- 14.1668109960266 split increased to 2 itime 325937
- itsplit 1
- acceleration/energy drift too large 5.43768307623320
- 23.9371557270110 split increased to 2 itime 328670
- itsplit 1
- acceleration/energy drift too large 4.21832835656375
- 31.0777205779123 split increased to 2 itime 328707
- itsplit 1
- acceleration/energy drift too large 1.70192975547704
- 10.4776889889865 split increased to 2 itime 328842
- itsplit 1
-Velocities reset to random values, time 65999.80
- acceleration/energy drift too large 2.00267703933908
- 15.3628840282712 split increased to 2 itime 330736
- itsplit 1
- acceleration/energy drift too large 1.95149143561907
- 12.0354335193892 split increased to 2 itime 331015
- itsplit 1
- acceleration/energy drift too large 8.50880094431559
- 36.0291693574321 split increased to 2 itime 331576
- itsplit 1
- acceleration/energy drift too large 4.11280909622188
- 12.6777598090510 split increased to 2 itime 332833
- itsplit 1
- acceleration/energy drift too large 2.22760588862768
- 10.8649737769088 split increased to 2 itime 333353
- itsplit 1
- acceleration/energy drift too large 2.49037525269784
- 14.4140412569917 split increased to 2 itime 333954
- itsplit 1
- acceleration/energy drift too large 9.35824594007578
- 38.9619479321842 split increased to 2 itime 334287
- itsplit 1
- acceleration/energy drift too large 3.04840990182969
- 11.3509207152102 split increased to 2 itime 335521
- itsplit 1
- acceleration/energy drift too large 3.61934285190469
- 25.7081689100085 split increased to 2 itime 336824
- itsplit 1
- acceleration/energy drift too large 5.95062799615278
- 17.9255368522967 split increased to 2 itime 339137
- itsplit 1
-Velocities reset to random values, time 67999.80
- acceleration/energy drift too large 3.45314811481441
- 10.0210100363967 split increased to 2 itime 341392
- itsplit 1
- acceleration/energy drift too large 1.58845073930669
- 10.6098090008530 split increased to 2 itime 341393
- itsplit 1
- acceleration/energy drift too large 6.21668524740143
- 14.9376410344947 split increased to 2 itime 344017
- itsplit 1
- acceleration/energy drift too large 10.3177225098124
- 50.2717257267007 split increased to 2 itime 345783
- itsplit 1
- acceleration/energy drift too large 6.39059870300033
- 23.5681868470340 split increased to 2 itime 346085
- itsplit 1
- acceleration/energy drift too large 9.20679280045481
- 37.6232587936596 split increased to 2 itime 347528
- itsplit 1
- acceleration/energy drift too large 6.59503915040581
- 19.6680568385312 split increased to 2 itime 347864
- itsplit 1
- acceleration/energy drift too large 2.65626970328201
- 10.9481060188250 split increased to 2 itime 347865
- itsplit 1
- acceleration/energy drift too large 5.49042150473414
- 12.9021779746950 split increased to 2 itime 348025
- itsplit 1
-Velocities reset to random values, time 69999.80
- acceleration/energy drift too large 5.97944405569452
- 20.1039031952161 split increased to 2 itime 351493
- itsplit 1
- acceleration/energy drift too large 15.2963949499821
- 103.353946536942 split increased to 2 itime 352446
- itsplit 1
- acceleration/energy drift too large 3.06470587628376
- 14.3345739538126 split increased to 2 itime 353215
- itsplit 1
- acceleration/energy drift too large 5.57433151031143
- 38.2541405007332 split increased to 2 itime 353228
- itsplit 1
- acceleration/energy drift too large 5.39193319947123
- 12.4747610144976 split increased to 2 itime 355975
- itsplit 1
- acceleration/energy drift too large 6.18131488988839
- 12.9297812066157 split increased to 2 itime 356620
- itsplit 1
- acceleration/energy drift too large 6.22923911003962
- 19.7207711455965 split increased to 2 itime 358243
- itsplit 1
-Velocities reset to random values, time 71999.80
- acceleration/energy drift too large 3.87235344064219
- 10.1210735436387 split increased to 2 itime 360556
- itsplit 1
- acceleration/energy drift too large 2.86176734731506
- 23.9901172813311 split increased to 2 itime 361159
- itsplit 1
- acceleration/energy drift too large 2.99764827998036
- 11.5689534933833 split increased to 2 itime 362896
- itsplit 1
- acceleration/energy drift too large 5.58999297362174
- 13.6066182154703 split increased to 2 itime 365252
- itsplit 1
- acceleration/energy drift too large 3.97199902684499
- 22.5436941512342 split increased to 2 itime 365611
- itsplit 1
- acceleration/energy drift too large 4.21567840004456
- 10.6009727213378 split increased to 2 itime 367534
- itsplit 1
-Velocities reset to random values, time 73999.80
- acceleration/energy drift too large 5.91942291413027
- 20.7471231299233 split increased to 2 itime 370129
- itsplit 1
- acceleration/energy drift too large 6.25563074698015
- 23.8579054180979 split increased to 2 itime 374181
- itsplit 1
- acceleration/energy drift too large 3.84134767331433
- 12.1971843818663 split increased to 2 itime 374295
- itsplit 1
- acceleration/energy drift too large 4.24090764754051
- 11.2489538446443 split increased to 2 itime 374597
- itsplit 1
- acceleration/energy drift too large 5.48727927291931
- 33.2378616431118 split increased to 2 itime 375491
- itsplit 1
- acceleration/energy drift too large 4.14974596991423
- 21.5975911906477 split increased to 2 itime 376451
- itsplit 1
- acceleration/energy drift too large 5.59031435196680
- 10.2633124685847 split increased to 2 itime 377003
- itsplit 1
- acceleration/energy drift too large 3.73198654291689
- 17.8973424463536 split increased to 2 itime 377712
- itsplit 1
-Velocities reset to random values, time 75999.80
- acceleration/energy drift too large 10.2393218649492
- 59.1942278126544 split increased to 2 itime 380872
- itsplit 1
- acceleration/energy drift too large 3.20515871787138
- 15.4418107051870 split increased to 2 itime 381099
- itsplit 1
- acceleration/energy drift too large 8.87256116114153
- 39.4609076906812 split increased to 2 itime 381911
- itsplit 1
- acceleration/energy drift too large 3.64874574606788
- 16.9939705715486 split increased to 2 itime 382370
- itsplit 1
- acceleration/energy drift too large 6.79420380742341
- 29.8186737799615 split increased to 2 itime 382471
- itsplit 1
- acceleration/energy drift too large 10.3675808868022
- 52.2640308590989 split increased to 2 itime 385042
- itsplit 1
- acceleration/energy drift too large 5.48088579585186
- 10.0756626819146 split increased to 2 itime 385578
- itsplit 1
- acceleration/energy drift too large 2.09137444106022
- 13.4934710508630 split increased to 2 itime 388224
- itsplit 1
- acceleration/energy drift too large 8.44874727981708
- 31.8804504890599 split increased to 2 itime 389246
- itsplit 1
-Velocities reset to random values, time 77999.80
- acceleration/energy drift too large 5.23778880725004
- 21.7315411929465 split increased to 2 itime 390309
- itsplit 1
- acceleration/energy drift too large 5.31767249130026
- 11.6382724895183 split increased to 2 itime 393673
- itsplit 1
- acceleration/energy drift too large 4.35515625559030
- 13.2041317374769 split increased to 2 itime 393899
- itsplit 1
- acceleration/energy drift too large 3.00916457256979
- 19.9929199155991 split increased to 2 itime 395128
- itsplit 1
- acceleration/energy drift too large 7.18287904236072
- 17.2442328139823 split increased to 2 itime 395629
- itsplit 1
- acceleration/energy drift too large 4.95402334956287
- 10.5139037712410 split increased to 2 itime 396033
- itsplit 1
- acceleration/energy drift too large 8.65499609457530
- 27.8476204575101 split increased to 2 itime 396532
- itsplit 1
- acceleration/energy drift too large 6.36182556517703
- 21.8885867397166 split increased to 2 itime 396890
- itsplit 1
- acceleration/energy drift too large 2.86024237243479
- 15.7876634364277 split increased to 4 itime 396890
- itsplit 1
- acceleration/energy drift too large 5.13634510980324
- 18.5477778744243 split increased to 2 itime 397527
- itsplit 1
-Velocities reset to random values, time 79999.80
- REMD synchro at 400000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 165.867187500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.25000 8
-ACC 2 260.00000 0.25000 8
-ACC 3 270.00000 0.62500 8
-ACC 4 280.00000 0.75000 8
-ACC 5 290.00000 0.75000 8
-ACC 6 300.00000 0.87500 8
-ACC 7 310.00000 0.62500 8
-ACC 8 320.00000 0.62500 8
-ACC 9 330.00000 0.75000 8
-ACC 10 340.00000 0.62500 8
-ACC 11 350.00000 0.87500 8
-ACC 12 360.00000 0.75000 8
-ACC 13 370.00000 0.62500 8
-ACC 14 380.00000 1.00000 8
-ACC 15 390.00000 0.87500 8
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 4.08131104433865
- 28.1214069943210 split increased to 2 itime 400520
- itsplit 1
- acceleration/energy drift too large 2.68546289740008
- 19.2504803511104 split increased to 2 itime 401559
- itsplit 1
- acceleration/energy drift too large 3.65092498874972
- 12.7372514704889 split increased to 2 itime 402250
- itsplit 1
- acceleration/energy drift too large 3.69529495445388
- 10.5592900051384 split increased to 2 itime 402558
- itsplit 1
- acceleration/energy drift too large 8.58321631406168
- 35.5301679067614 split increased to 2 itime 403454
- itsplit 1
- acceleration/energy drift too large 5.89506313455245
- 22.5097543780549 split increased to 2 itime 404329
- itsplit 1
- acceleration/energy drift too large 2.42166556921768
- 10.2095056219588 split increased to 2 itime 405408
- itsplit 1
- acceleration/energy drift too large 5.82335807818702
- 10.8549644336888 split increased to 2 itime 406497
- itsplit 1
- acceleration/energy drift too large 6.09315136008160
- 16.0551397541081 split increased to 2 itime 406736
- itsplit 1
- acceleration/energy drift too large 6.10829318400511
- 30.0463360999633 split increased to 2 itime 407121
- itsplit 1
- acceleration/energy drift too large 6.79774409551392
- 26.7507801989400 split increased to 2 itime 409603
- itsplit 1
- acceleration/energy drift too large 4.63909560024811
- 11.1537360813933 split increased to 2 itime 409648
- itsplit 1
-Velocities reset to random values, time 81999.80
- acceleration/energy drift too large 3.44189022432154
- 21.7710428922571 split increased to 2 itime 413946
- itsplit 1
- acceleration/energy drift too large 5.10165621132056
- 12.5489215229761 split increased to 2 itime 413975
- itsplit 1
- acceleration/energy drift too large 3.68775356786942
- 15.0518447274982 split increased to 2 itime 413976
- itsplit 1
- acceleration/energy drift too large 5.73712258860992
- 28.4695493296148 split increased to 2 itime 414140
- itsplit 1
- acceleration/energy drift too large 5.57709538150628
- 11.9589836077116 split increased to 2 itime 414583
- itsplit 1
- acceleration/energy drift too large 2.39252674362135
- 17.6382499065707 split increased to 2 itime 416651
- itsplit 1
- acceleration/energy drift too large 4.63784037850490
- 16.1308152674910 split increased to 2 itime 416711
- itsplit 1
- acceleration/energy drift too large 2.66129801062715
- 10.0309315599572 split increased to 2 itime 419592
- itsplit 1
- acceleration/energy drift too large 2.77020354478237
- 10.2650644471345 split increased to 2 itime 419919
- itsplit 1
-Velocities reset to random values, time 83999.80
- acceleration/energy drift too large 2.97696674649760
- 17.7250677071281 split increased to 2 itime 421250
- itsplit 1
- acceleration/energy drift too large 2.96875111277707
- 17.2227980858951 split increased to 2 itime 422059
- itsplit 1
- acceleration/energy drift too large 4.68122032429797
- 26.9812980480402 split increased to 2 itime 423154
- itsplit 1
- acceleration/energy drift too large 2.26424666114932
- 13.0007141827916 split increased to 2 itime 424789
- itsplit 1
- acceleration/energy drift too large 4.67513722974459
- 12.0557143057046 split increased to 2 itime 425202
- itsplit 1
- acceleration/energy drift too large 2.71592608059469
- 12.2888955798954 split increased to 2 itime 427298
- itsplit 1
- acceleration/energy drift too large 10.1089063652153
- 46.1714055530536 split increased to 2 itime 427584
- itsplit 1
- acceleration/energy drift too large 5.14945938779930
- 20.2003085866792 split increased to 2 itime 429063
- itsplit 1
-Velocities reset to random values, time 85999.80
- acceleration/energy drift too large 2.89783185551242
- 23.2076019551570 split increased to 2 itime 431683
- itsplit 1
- acceleration/energy drift too large 5.65681766975093
- 20.2744130535160 split increased to 2 itime 432934
- itsplit 1
- acceleration/energy drift too large 4.42669842749397
- 11.0745023704507 split increased to 2 itime 433314
- itsplit 1
- acceleration/energy drift too large 2.64300034012740
- 19.7197273095589 split increased to 2 itime 433909
- itsplit 1
- acceleration/energy drift too large 5.27669373346948
- 17.2535025548032 split increased to 2 itime 434027
- itsplit 1
- acceleration/energy drift too large 4.19082813980399
- 11.3353741850572 split increased to 2 itime 434266
- itsplit 1
- acceleration/energy drift too large 3.83123080852383
- 22.5494514024701 split increased to 2 itime 434268
- itsplit 1
- acceleration/energy drift too large 13.3843247843890
- 97.0198699757399 split increased to 2 itime 437216
- itsplit 1
- acceleration/energy drift too large 3.21453272257655
- 24.0262884531644 split increased to 2 itime 437643
- itsplit 1
- acceleration/energy drift too large 5.58309206386641
- 34.8731192386739 split increased to 2 itime 437865
- itsplit 1
- acceleration/energy drift too large 4.08927457417570
- 18.8614037483303 split increased to 2 itime 439344
- itsplit 1
-Velocities reset to random values, time 87999.80
- acceleration/energy drift too large 2.84092081062721
- 18.2818596292938 split increased to 2 itime 440902
- itsplit 1
- acceleration/energy drift too large 7.61378505729166
- 27.9273058029887 split increased to 2 itime 441207
- itsplit 1
- acceleration/energy drift too large 6.71741245272129
- 18.3666169032081 split increased to 2 itime 441498
- itsplit 1
- acceleration/energy drift too large 2.09797310899579
- 15.8538736910526 split increased to 2 itime 441964
- itsplit 1
- acceleration/energy drift too large 4.79259265862290
- 23.8624282961871 split increased to 2 itime 443290
- itsplit 1
- acceleration/energy drift too large 9.61283488733788
- 42.2861471824891 split increased to 2 itime 446254
- itsplit 1
- acceleration/energy drift too large 5.80010767319744
- 11.6594933889414 split increased to 2 itime 446677
- itsplit 1
- acceleration/energy drift too large 5.54363461747517
- 11.3470711278185 split increased to 2 itime 447740
- itsplit 1
-Velocities reset to random values, time 89999.80
- acceleration/energy drift too large 2.19411944625419
- 10.5867598635033 split increased to 2 itime 453246
- itsplit 1
- acceleration/energy drift too large 5.24153589803471
- 13.1606676254627 split increased to 2 itime 453846
- itsplit 1
- acceleration/energy drift too large 3.53813905744832
- 19.2476536725415 split increased to 2 itime 454556
- itsplit 1
- acceleration/energy drift too large 3.48911372254137
- 21.6847586376759 split increased to 2 itime 454927
- itsplit 1
- acceleration/energy drift too large 10.4056972241836
- 57.9255616918442 split increased to 2 itime 455339
- itsplit 1
- acceleration/energy drift too large 5.90589318946003
- 15.6300978326363 split increased to 2 itime 456330
- itsplit 1
- acceleration/energy drift too large 4.45985492448762
- 11.9203321288071 split increased to 2 itime 456530
- itsplit 1
- acceleration/energy drift too large 4.26928155884929
- 12.0138039899545 split increased to 2 itime 456841
- itsplit 1
- acceleration/energy drift too large 4.68747752629654
- 16.6195962770648 split increased to 2 itime 458999
- itsplit 1
- acceleration/energy drift too large 5.28483581931999
- 20.3142444413269 split increased to 2 itime 459546
- itsplit 1
- acceleration/energy drift too large 6.21508537208734
- 40.3172032563645 split increased to 2 itime 459736
- itsplit 1
-Velocities reset to random values, time 91999.80
- acceleration/energy drift too large 2.04425009165896
- 15.4407702813567 split increased to 2 itime 460271
- itsplit 1
- acceleration/energy drift too large 8.72646906074623
- 31.0150046007286 split increased to 2 itime 462796
- itsplit 1
- acceleration/energy drift too large 3.76270007579637
- 13.7473479513912 split increased to 2 itime 465030
- itsplit 1
- acceleration/energy drift too large 5.81215140118286
- 16.9247933799676 split increased to 2 itime 465151
- itsplit 1
- acceleration/energy drift too large 2.16165827062120
- 11.8896945460193 split increased to 2 itime 466342
- itsplit 1
- acceleration/energy drift too large 2.44206101459086
- 13.9903850053909 split increased to 2 itime 466870
- itsplit 1
- acceleration/energy drift too large 4.02120415915202
- 21.6859134970394 split increased to 2 itime 467898
- itsplit 1
- acceleration/energy drift too large 3.87168348522190
- 16.4798814083216 split increased to 2 itime 467943
- itsplit 1
- acceleration/energy drift too large 3.01339281786167
- 10.6156224334280 split increased to 2 itime 468434
- itsplit 1
- acceleration/energy drift too large 4.94584161337681
- 12.7515244987281 split increased to 2 itime 468441
- itsplit 1
- acceleration/energy drift too large 9.37809517237604
- 33.0826214426526 split increased to 2 itime 468589
- itsplit 1
- acceleration/energy drift too large 3.01413489471433
- 24.9640039243721 split increased to 2 itime 469009
- itsplit 1
-Velocities reset to random values, time 93999.80
- acceleration/energy drift too large 10.3896166341715
- 53.8415749834004 split increased to 2 itime 471685
- itsplit 1
- acceleration/energy drift too large 4.45448289851289
- 10.8729787504265 split increased to 2 itime 471820
- itsplit 1
- acceleration/energy drift too large 2.25622477190417
- 15.5567641243196 split increased to 2 itime 472338
- itsplit 1
- acceleration/energy drift too large 6.92195296793394
- 23.5797596205209 split increased to 2 itime 472831
- itsplit 1
- acceleration/energy drift too large 5.59436721052518
- 17.6959900514576 split increased to 2 itime 472991
- itsplit 1
- acceleration/energy drift too large 2.78698486538341
- 12.7112384526543 split increased to 2 itime 475631
- itsplit 1
- acceleration/energy drift too large 5.57423946814562
- 14.2960297707255 split increased to 2 itime 475870
- itsplit 1
- acceleration/energy drift too large 4.72454624800943
- 10.3231887148999 split increased to 2 itime 479609
- itsplit 1
- acceleration/energy drift too large 7.16693288846281
- 23.4992816951361 split increased to 2 itime 479896
- itsplit 1
-Velocities reset to random values, time 95999.80
- acceleration/energy drift too large 9.58994641667122
- 40.7844280188477 split increased to 2 itime 480049
- itsplit 1
- acceleration/energy drift too large 2.06188903875319
- 12.2895571958580 split increased to 2 itime 480050
- itsplit 1
- acceleration/energy drift too large 7.49742729929865
- 25.9150998948367 split increased to 2 itime 480670
- itsplit 1
- acceleration/energy drift too large 4.39415164043224
- 14.1851658298882 split increased to 2 itime 480921
- itsplit 1
- acceleration/energy drift too large 3.92127864719573
- 10.5919582119646 split increased to 2 itime 481710
- itsplit 1
- acceleration/energy drift too large 5.37594934608175
- 10.4078903723203 split increased to 2 itime 484531
- itsplit 1
- acceleration/energy drift too large 2.69899722065388
- 12.4817540714063 split increased to 2 itime 485014
- itsplit 1
- acceleration/energy drift too large 3.23076363681653
- 14.4085071140903 split increased to 2 itime 485430
- itsplit 1
- acceleration/energy drift too large 3.59014128046676
- 10.4310076618583 split increased to 2 itime 485633
- itsplit 1
- acceleration/energy drift too large 9.52306636646957
- 45.1706982129731 split increased to 2 itime 485752
- itsplit 1
- acceleration/energy drift too large 4.32984886380681
- 21.5592146709994 split increased to 2 itime 486544
- itsplit 1
-Velocities reset to random values, time 97999.80
- acceleration/energy drift too large 6.99897096133961
- 22.3465353698062 split increased to 2 itime 490836
- itsplit 1
- acceleration/energy drift too large 6.08294740363342
- 23.8878793681183 split increased to 2 itime 494465
- itsplit 1
- acceleration/energy drift too large 5.40740415215286
- 22.0534182303298 split increased to 2 itime 495178
- itsplit 1
- acceleration/energy drift too large 6.51972053879967
- 13.4453918384358 split increased to 2 itime 498272
- itsplit 1
- acceleration/energy drift too large 1.93706319042993
- 10.3690093699879 split increased to 2 itime 498903
- itsplit 1
-Velocities reset to random values, time 99999.80
- REMD synchro at 500000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 206.769531250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.30000 10
-ACC 2 260.00000 0.20000 10
-ACC 3 270.00000 0.60000 10
-ACC 4 280.00000 0.80000 10
-ACC 5 290.00000 0.70000 10
-ACC 6 300.00000 0.90000 10
-ACC 7 310.00000 0.60000 10
-ACC 8 320.00000 0.50000 10
-ACC 9 330.00000 0.80000 10
-ACC 10 340.00000 0.70000 10
-ACC 11 350.00000 0.80000 10
-ACC 12 360.00000 0.80000 10
-ACC 13 370.00000 0.60000 10
-ACC 14 380.00000 1.00000 10
-ACC 15 390.00000 0.90000 10
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 2.73779437149400
- 13.7042452529319 split increased to 2 itime 502437
- itsplit 1
- acceleration/energy drift too large 8.92676375386783
- 34.3730580914860 split increased to 2 itime 505769
- itsplit 1
- acceleration/energy drift too large 3.17870217561276
- 13.2574384589638 split increased to 2 itime 506721
- itsplit 1
- acceleration/energy drift too large 5.45352126749485
- 11.1034727871275 split increased to 2 itime 507313
- itsplit 1
- acceleration/energy drift too large 4.77983446875819
- 16.4391412026538 split increased to 2 itime 507612
- itsplit 1
- acceleration/energy drift too large 5.22337562803196
- 15.4898404810955 split increased to 2 itime 509048
- itsplit 1
- acceleration/energy drift too large 5.73452479788637
- 13.9017423021263 split increased to 2 itime 509216
- itsplit 1
- acceleration/energy drift too large 3.01895127368496
- 10.7312036900092 split increased to 2 itime 509794
- itsplit 1
-Velocities reset to random values, time 101999.80
- acceleration/energy drift too large 4.24098171167066
- 13.8707299083046 split increased to 2 itime 510270
- itsplit 1
- acceleration/energy drift too large 3.58514130334633
- 13.5889827814111 split increased to 2 itime 510532
- itsplit 1
- acceleration/energy drift too large 4.61878397799056
- 24.8229884465746 split increased to 2 itime 511343
- itsplit 1
- acceleration/energy drift too large 13.2303902550074
- 81.6156018691102 split increased to 2 itime 511988
- itsplit 1
- acceleration/energy drift too large 3.94365997870155
- 13.7675694047874 split increased to 2 itime 512122
- itsplit 1
- acceleration/energy drift too large 10.5156904941394
- 33.4604926752452 split increased to 2 itime 512664
- itsplit 1
- acceleration/energy drift too large 6.18409968291872
- 17.1960113597582 split increased to 2 itime 513527
- itsplit 1
- acceleration/energy drift too large 2.68090931151968
- 11.2637218207440 split increased to 2 itime 515123
- itsplit 1
- acceleration/energy drift too large 4.80604846241625
- 14.0350195957669 split increased to 2 itime 515611
- itsplit 1
- acceleration/energy drift too large 4.66509978160827
- 15.8018652207700 split increased to 2 itime 516366
- itsplit 1
- acceleration/energy drift too large 4.59552571661929
- 14.8933253791265 split increased to 2 itime 517839
- itsplit 1
- acceleration/energy drift too large 8.09975270056622
- 30.9755867545556 split increased to 2 itime 518672
- itsplit 1
- acceleration/energy drift too large 10.3978015559707
- 52.4503095829216 split increased to 2 itime 519283
- itsplit 1
- acceleration/energy drift too large 7.09341611400089
- 16.0403702332936 split increased to 2 itime 519923
- itsplit 1
-Velocities reset to random values, time 103999.80
- acceleration/energy drift too large 2.39647937906399
- 14.8000252997061 split increased to 2 itime 520034
- itsplit 1
- acceleration/energy drift too large 4.13324535479762
- 12.4242500132600 split increased to 2 itime 520238
- itsplit 1
- acceleration/energy drift too large 4.29368500932871
- 17.9139191035096 split increased to 2 itime 521292
- itsplit 1
- acceleration/energy drift too large 3.40288322546732
- 11.1699337249036 split increased to 2 itime 521941
- itsplit 1
- acceleration/energy drift too large 5.86127208064540
- 21.5475122168981 split increased to 2 itime 523007
- itsplit 1
- acceleration/energy drift too large 6.48003821181801
- 12.4616890128783 split increased to 2 itime 523235
- itsplit 1
- acceleration/energy drift too large 4.26770150397311
- 10.4731894279542 split increased to 2 itime 523372
- itsplit 1
- acceleration/energy drift too large 3.57543545320117
- 11.0745750833288 split increased to 2 itime 524193
- itsplit 1
- acceleration/energy drift too large 2.15091910476234
- 11.1362747835414 split increased to 2 itime 524270
- itsplit 1
- acceleration/energy drift too large 2.92315785523942
- 15.4141166957378 split increased to 2 itime 525376
- itsplit 1
- acceleration/energy drift too large 2.86526795238280
- 10.9832820574567 split increased to 2 itime 525708
- itsplit 1
- acceleration/energy drift too large 4.27820140216715
- 22.1539414461780 split increased to 2 itime 525709
- itsplit 1
- acceleration/energy drift too large 0.973987471568014
- 10.2739248935335 split increased to 2 itime 525741
- itsplit 1
- acceleration/energy drift too large 3.47307217571836
- 10.1972649570678 split increased to 2 itime 525752
- itsplit 1
- acceleration/energy drift too large 3.02448643736156
- 13.8157094429412 split increased to 2 itime 525915
- itsplit 1
- acceleration/energy drift too large 2.77223477219073
- 21.0148696987104 split increased to 2 itime 525916
- itsplit 1
- acceleration/energy drift too large 6.02273308155385
- 13.0049229654569 split increased to 2 itime 526051
- itsplit 1
- acceleration/energy drift too large 4.33031213551804
- 11.6584020723687 split increased to 2 itime 526405
- itsplit 1
- acceleration/energy drift too large 2.89987660969666
- 10.2115294208513 split increased to 2 itime 526791
- itsplit 1
- acceleration/energy drift too large 5.52372885536780
- 13.5535612140281 split increased to 2 itime 528993
- itsplit 1
-Velocities reset to random values, time 105999.80
- acceleration/energy drift too large 3.70275636200919
- 13.4710861934146 split increased to 2 itime 530474
- itsplit 1
- acceleration/energy drift too large 2.41571166696613
- 12.4602175693832 split increased to 2 itime 530858
- itsplit 1
- acceleration/energy drift too large 2.68349680397989
- 12.1152426457625 split increased to 2 itime 531249
- itsplit 1
- acceleration/energy drift too large 8.77758438657475
- 37.8439925956811 split increased to 2 itime 533008
- itsplit 1
- acceleration/energy drift too large 6.89339877829263
- 21.7218260282651 split increased to 2 itime 533631
- itsplit 1
- acceleration/energy drift too large 3.27003317336367
- 11.2969528184949 split increased to 2 itime 533632
- itsplit 1
- acceleration/energy drift too large 3.21117952990719
- 15.9270185873155 split increased to 2 itime 534114
- itsplit 1
- acceleration/energy drift too large 4.11978610302706
- 10.2979167192968 split increased to 2 itime 535361
- itsplit 1
- acceleration/energy drift too large 4.67166826625491
- 14.8946478841010 split increased to 2 itime 536759
- itsplit 1
- acceleration/energy drift too large 5.58771635661948
- 13.4983520798147 split increased to 2 itime 538072
- itsplit 1
- acceleration/energy drift too large 5.67939528348656
- 14.7626563059495 split increased to 2 itime 538922
- itsplit 1
- acceleration/energy drift too large 3.67716290810597
- 10.4469947285147 split increased to 2 itime 539096
- itsplit 1
-Velocities reset to random values, time 107999.80
- acceleration/energy drift too large 5.98249217089775
- 16.2681936870645 split increased to 2 itime 540086
- itsplit 1
- acceleration/energy drift too large 4.77919757657508
- 20.8551686810403 split increased to 2 itime 540115
- itsplit 1
- acceleration/energy drift too large 2.32227318681514
- 10.7568571871876 split increased to 2 itime 540346
- itsplit 1
- acceleration/energy drift too large 9.07865693339212
- 43.1400048375336 split increased to 2 itime 540569
- itsplit 1
- acceleration/energy drift too large 4.47200704294252
- 12.6234219067852 split increased to 2 itime 540607
- itsplit 1
- acceleration/energy drift too large 6.28151566451018
- 28.0760975183786 split increased to 2 itime 541808
- itsplit 1
- acceleration/energy drift too large 5.24540037412473
- 17.8347197786324 split increased to 2 itime 541812
- itsplit 1
- acceleration/energy drift too large 2.96884080837995
- 18.6125200481597 split increased to 2 itime 542954
- itsplit 1
- acceleration/energy drift too large 3.55964969473170
- 10.6880795424455 split increased to 2 itime 543072
- itsplit 1
- acceleration/energy drift too large 7.22762546435958
- 19.5068981460213 split increased to 2 itime 544650
- itsplit 1
- acceleration/energy drift too large 4.73231833786203
- 11.3983392091166 split increased to 2 itime 546478
- itsplit 1
- acceleration/energy drift too large 7.18463896191423
- 22.9634768465345 split increased to 2 itime 548340
- itsplit 1
- acceleration/energy drift too large 8.32539664982766
- 31.3709421649855 split increased to 2 itime 548949
- itsplit 1
-Velocities reset to random values, time 109999.80
- acceleration/energy drift too large 2.26466889492993
- 14.7346518116248 split increased to 2 itime 550130
- itsplit 1
- acceleration/energy drift too large 2.17718572580954
- 10.7152320023957 split increased to 2 itime 550305
- itsplit 1
- acceleration/energy drift too large 5.66823796957432
- 24.1623378667029 split increased to 2 itime 552142
- itsplit 1
- acceleration/energy drift too large 4.72338143136115
- 18.0162489470414 split increased to 2 itime 555455
- itsplit 1
- acceleration/energy drift too large 1.21814115993528
- 10.6557817486501 split increased to 2 itime 555456
- itsplit 1
- acceleration/energy drift too large 4.71873874217820
- 12.3045997542898 split increased to 2 itime 556735
- itsplit 1
- acceleration/energy drift too large 2.81864181280901
- 10.7578415287717 split increased to 2 itime 557254
- itsplit 1
- acceleration/energy drift too large 5.38880875585498
- 10.9436705870048 split increased to 2 itime 558322
- itsplit 1
- acceleration/energy drift too large 5.25018694787945
- 16.1244969217503 split increased to 2 itime 558825
- itsplit 1
- acceleration/energy drift too large 3.51199583606620
- 22.0186433413395 split increased to 2 itime 559533
- itsplit 1
-Velocities reset to random values, time 111999.80
- acceleration/energy drift too large 4.77525032659885
- 17.3570393117425 split increased to 2 itime 560152
- itsplit 1
- acceleration/energy drift too large 4.52364989727569
- 25.7705556381578 split increased to 2 itime 560454
- itsplit 1
- acceleration/energy drift too large 3.82043543989368
- 32.6071138534380 split increased to 2 itime 560856
- itsplit 1
- acceleration/energy drift too large 7.07007806179116
- 34.6319487991988 split increased to 2 itime 560882
- itsplit 1
- acceleration/energy drift too large 5.07201300847438
- 11.5321401734334 split increased to 2 itime 560972
- itsplit 1
- acceleration/energy drift too large 9.41746917352430
- 42.4261388221302 split increased to 2 itime 561044
- itsplit 1
- acceleration/energy drift too large 2.45719993108579
- 18.2177606644448 split increased to 2 itime 561045
- itsplit 1
- acceleration/energy drift too large 4.11245820046070
- 15.0806991924647 split increased to 2 itime 562198
- itsplit 1
- acceleration/energy drift too large 4.38648055271156
- 17.9415976419972 split increased to 2 itime 562861
- itsplit 1
- acceleration/energy drift too large 4.56956996152755
- 12.8363047721838 split increased to 2 itime 563277
- itsplit 1
- acceleration/energy drift too large 5.68343818585799
- 13.7260979365542 split increased to 2 itime 563331
- itsplit 1
- acceleration/energy drift too large 4.53254443278119
- 16.2112364416784 split increased to 2 itime 564928
- itsplit 1
- acceleration/energy drift too large 4.65429783387595
- 19.7944729571123 split increased to 2 itime 565795
- itsplit 1
- acceleration/energy drift too large 5.39440195026612
- 28.4885176569247 split increased to 2 itime 566161
- itsplit 1
- acceleration/energy drift too large 10.6183688712963
- 43.2355563358334 split increased to 2 itime 566444
- itsplit 1
- acceleration/energy drift too large 5.08037841573996
- 13.3624995456930 split increased to 2 itime 567423
- itsplit 1
- acceleration/energy drift too large 3.45423612561341
- 23.1607365253115 split increased to 2 itime 567900
- itsplit 1
- acceleration/energy drift too large 3.67477965825423
- 16.4053479040359 split increased to 2 itime 567961
- itsplit 1
- acceleration/energy drift too large 6.92070055837482
- 13.1209837779539 split increased to 2 itime 568164
- itsplit 1
- acceleration/energy drift too large 1.99306230078888
- 11.1972243208649 split increased to 2 itime 568857
- itsplit 1
- acceleration/energy drift too large 2.60812848850784
- 11.0977367348434 split increased to 2 itime 569587
- itsplit 1
-Velocities reset to random values, time 113999.80
- acceleration/energy drift too large 6.28172894596124
- 11.2712082102487 split increased to 2 itime 570005
- itsplit 1
- acceleration/energy drift too large 4.13233596187048
- 19.1027698226643 split increased to 2 itime 572060
- itsplit 1
- acceleration/energy drift too large 5.07142743836596
- 10.0105242034786 split increased to 2 itime 576537
- itsplit 1
- acceleration/energy drift too large 4.78234998724306
- 28.3637842214095 split increased to 2 itime 576766
- itsplit 1
- acceleration/energy drift too large 7.85647226617631
- 33.9096284304355 split increased to 2 itime 577827
- itsplit 1
- acceleration/energy drift too large 12.1547666968091
- 61.5552743439312 split increased to 2 itime 578165
- itsplit 1
- acceleration/energy drift too large 5.60545467241018
- 12.8911474229217 split increased to 2 itime 578294
- itsplit 1
- acceleration/energy drift too large 5.28724211735095
- 15.0235032714999 split increased to 2 itime 579476
- itsplit 1
-Velocities reset to random values, time 115999.80
- acceleration/energy drift too large 4.92922965632018
- 11.8603665701726 split increased to 2 itime 580181
- itsplit 1
- acceleration/energy drift too large 4.46550576324055
- 21.4281685054746 split increased to 2 itime 580330
- itsplit 1
- acceleration/energy drift too large 9.76432722024679
- 41.8692898231217 split increased to 2 itime 583975
- itsplit 1
- acceleration/energy drift too large 6.13619205016591
- 23.5295855051616 split increased to 2 itime 584053
- itsplit 1
- acceleration/energy drift too large 5.18273644482176
- 10.5043036926326 split increased to 2 itime 584058
- itsplit 1
- acceleration/energy drift too large 5.93598969960208
- 27.4274710032168 split increased to 2 itime 584505
- itsplit 1
- acceleration/energy drift too large 5.53944690650803
- 23.2831330385874 split increased to 2 itime 585031
- itsplit 1
- acceleration/energy drift too large 4.93526147090713
- 28.6609024456121 split increased to 2 itime 585720
- itsplit 1
- acceleration/energy drift too large 7.49020620161100
- 11.1566603817866 split increased to 2 itime 586060
- itsplit 1
- acceleration/energy drift too large 8.51949685575566
- 23.9195135922850 split increased to 2 itime 586207
- itsplit 1
- acceleration/energy drift too large 6.72631274834742
- 18.0245772265330 split increased to 2 itime 586255
- itsplit 1
- acceleration/energy drift too large 10.9772059466190
- 52.3850210891664 split increased to 2 itime 586271
- itsplit 1
- acceleration/energy drift too large 3.48170788648421
- 21.2732599466495 split increased to 2 itime 588402
- itsplit 1
- acceleration/energy drift too large 4.66058414765870
- 25.6568673378139 split increased to 2 itime 589444
- itsplit 1
- acceleration/energy drift too large 5.89327729894395
- 12.2381292016813 split increased to 2 itime 589560
- itsplit 1
-Velocities reset to random values, time 117999.80
- acceleration/energy drift too large 3.00030800947840
- 18.9623731678106 split increased to 2 itime 591034
- itsplit 1
- acceleration/energy drift too large 4.70606209721646
- 15.4517098276840 split increased to 2 itime 591331
- itsplit 1
- acceleration/energy drift too large 3.27422476910192
- 12.9785460637501 split increased to 2 itime 591332
- itsplit 1
- acceleration/energy drift too large 5.31096362913954
- 11.8983323477478 split increased to 2 itime 591978
- itsplit 1
- acceleration/energy drift too large 4.80816018632338
- 22.8806385435214 split increased to 2 itime 593075
- itsplit 1
- acceleration/energy drift too large 4.94943194016466
- 28.8570977704755 split increased to 2 itime 598368
- itsplit 1
- acceleration/energy drift too large 4.84183126113497
- 25.7807680143686 split increased to 2 itime 598458
- itsplit 1
- acceleration/energy drift too large 7.74343932153576
- 24.0554717752143 split increased to 2 itime 599415
- itsplit 1
- acceleration/energy drift too large 5.97341098091524
- 48.7993556690080 split increased to 2 itime 599443
- itsplit 1
- acceleration/energy drift too large 1.37476309967977
- 10.2693332351367 split increased to 4 itime 599443
- itsplit 2
-Velocities reset to random values, time 119999.80
- REMD synchro at 600000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 248.367187500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.41667 12
-ACC 2 260.00000 0.16667 12
-ACC 3 270.00000 0.66667 12
-ACC 4 280.00000 0.75000 12
-ACC 5 290.00000 0.66667 12
-ACC 6 300.00000 0.83333 12
-ACC 7 310.00000 0.66667 12
-ACC 8 320.00000 0.50000 12
-ACC 9 330.00000 0.75000 12
-ACC 10 340.00000 0.58333 12
-ACC 11 350.00000 0.83333 12
-ACC 12 360.00000 0.83333 12
-ACC 13 370.00000 0.66667 12
-ACC 14 380.00000 1.00000 12
-ACC 15 390.00000 0.91667 12
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 6.25754695601952
- 16.0138492056977 split increased to 2 itime 600975
- itsplit 1
- acceleration/energy drift too large 3.25174991181445
- 12.0550990148146 split increased to 2 itime 600992
- itsplit 1
- acceleration/energy drift too large 12.3319863554273
- 71.6417017996117 split increased to 2 itime 601216
- itsplit 1
- acceleration/energy drift too large 6.25151631607253
- 21.8765548204327 split increased to 2 itime 602298
- itsplit 1
- acceleration/energy drift too large 8.63609835663977
- 36.3026138271237 split increased to 2 itime 603041
- itsplit 1
- acceleration/energy drift too large 8.60251448226929
- 34.3979732941485 split increased to 2 itime 603163
- itsplit 1
- acceleration/energy drift too large 4.95134287218677
- 14.7499243340670 split increased to 2 itime 604436
- itsplit 1
- acceleration/energy drift too large 2.28267096421602
- 13.7541501907709 split increased to 2 itime 604998
- itsplit 1
- acceleration/energy drift too large 7.83944263263716
- 28.0577344302289 split increased to 2 itime 605000
- itsplit 1
- acceleration/energy drift too large 6.62004344972939
- 50.7128989712119 split increased to 2 itime 605202
- itsplit 1
- acceleration/energy drift too large 1.66239150994189
- 12.2246505708942 split increased to 4 itime 605202
- itsplit 2
- acceleration/energy drift too large 4.46922322511910
- 26.4172622085791 split increased to 2 itime 605903
- itsplit 1
- acceleration/energy drift too large 3.56815604225865
- 34.7819824336585 split increased to 2 itime 605907
- itsplit 1
- acceleration/energy drift too large 4.34038675391365
- 22.9625423136930 split increased to 2 itime 605908
- itsplit 1
- acceleration/energy drift too large 5.12439612206967
- 12.8560558237277 split increased to 2 itime 605983
- itsplit 1
- acceleration/energy drift too large 10.2070435174598
- 53.0745108984771 split increased to 2 itime 606191
- itsplit 1
- acceleration/energy drift too large 2.49345997190288
- 12.9109411539299 split increased to 4 itime 606191
- itsplit 2
- acceleration/energy drift too large 3.57573247638144
- 13.3291307634903 split increased to 2 itime 606440
- itsplit 1
- acceleration/energy drift too large 4.25532031284735
- 11.7143305137870 split increased to 2 itime 607540
- itsplit 1
- acceleration/energy drift too large 4.76461993962858
- 28.5691397689605 split increased to 2 itime 607562
- itsplit 1
- acceleration/energy drift too large 3.85460790591855
- 16.2444585238539 split increased to 2 itime 607590
- itsplit 1
- acceleration/energy drift too large 3.64765651925315
- 10.7113929610203 split increased to 2 itime 607755
- itsplit 1
- acceleration/energy drift too large 6.21296939623000
- 30.0296721727243 split increased to 2 itime 608048
- itsplit 1
- acceleration/energy drift too large 2.48037796460787
- 11.7610928969634 split increased to 2 itime 608086
- itsplit 1
- acceleration/energy drift too large 2.78709775318731
- 10.4327571196836 split increased to 2 itime 608221
- itsplit 1
- acceleration/energy drift too large 4.28793301306952
- 13.2853518882747 split increased to 2 itime 608480
- itsplit 1
- acceleration/energy drift too large 7.34175924172900
- 23.8992907548958 split increased to 2 itime 609591
- itsplit 1
- acceleration/energy drift too large 2.35604254849620
- 13.6989367907869 split increased to 2 itime 609804
- itsplit 1
-Velocities reset to random values, time 121999.80
- acceleration/energy drift too large 2.23073242682005
- 13.2884722954553 split increased to 2 itime 610143
- itsplit 1
- acceleration/energy drift too large 4.60247782431103
- 15.1902279665381 split increased to 2 itime 611002
- itsplit 1
- acceleration/energy drift too large 1.89120048049976
- 12.6818570236140 split increased to 2 itime 611003
- itsplit 1
- acceleration/energy drift too large 3.73325672849185
- 22.3064888639184 split increased to 2 itime 611807
- itsplit 1
- acceleration/energy drift too large 8.35585347043471
- 34.7076259246126 split increased to 2 itime 612000
- itsplit 1
- acceleration/energy drift too large 1.38971879403589
- 11.7651402071369 split increased to 2 itime 612001
- itsplit 1
- acceleration/energy drift too large 2.78978626180830
- 19.3385754660593 split increased to 2 itime 612857
- itsplit 1
- acceleration/energy drift too large 10.5728475675563
- 54.8655375689583 split increased to 2 itime 613125
- itsplit 1
- acceleration/energy drift too large 5.78335799316959
- 15.2599184361043 split increased to 2 itime 613661
- itsplit 1
- acceleration/energy drift too large 6.81465661008858
- 17.2129199407860 split increased to 2 itime 614402
- itsplit 1
- acceleration/energy drift too large 6.45535852359543
- 12.4561185889454 split increased to 2 itime 614448
- itsplit 1
- acceleration/energy drift too large 4.29347696641623
- 12.6176394806597 split increased to 2 itime 614525
- itsplit 1
- acceleration/energy drift too large 5.85673512317867
- 12.3331535839340 split increased to 2 itime 615027
- itsplit 1
- acceleration/energy drift too large 9.37493821680777
- 18.2143744448797 split increased to 2 itime 615028
- itsplit 1
- acceleration/energy drift too large 10.3102338783809
- 53.7544533773782 split increased to 2 itime 615037
- itsplit 1
- acceleration/energy drift too large 9.16679508179453
- 39.2153933201181 split increased to 2 itime 615795
- itsplit 1
- acceleration/energy drift too large 3.78382215052233
- 31.9648666740243 split increased to 2 itime 616217
- itsplit 1
- acceleration/energy drift too large 15.4752934626938
- 69.3784821315056 split increased to 2 itime 617539
- itsplit 1
- acceleration/energy drift too large 3.16679187772658
- 10.8469354081524 split increased to 2 itime 617795
- itsplit 1
- acceleration/energy drift too large 4.26131033939983
- 19.5691117336311 split increased to 2 itime 617938
- itsplit 1
- acceleration/energy drift too large 6.27560260663197
- 10.5131592949516 split increased to 2 itime 618323
- itsplit 1
- acceleration/energy drift too large 5.74578890944388
- 22.3583387751031 split increased to 2 itime 618521
- itsplit 1
- acceleration/energy drift too large 7.00726666413875
- 24.1058400897520 split increased to 2 itime 618596
- itsplit 1
- acceleration/energy drift too large 17.7138168462027
- 101.247922258645 split increased to 2 itime 618668
- itsplit 1
- acceleration/energy drift too large 4.55320871021421
- 26.9304761145780 split increased to 4 itime 618668
- itsplit 2
- acceleration/energy drift too large 3.61468688004105
- 12.2901039955406 split increased to 2 itime 619019
- itsplit 1
- acceleration/energy drift too large 11.8535324647124
- 67.9230414874380 split increased to 2 itime 619052
- itsplit 1
- acceleration/energy drift too large 2.82890558233372
- 16.0632128021099 split increased to 4 itime 619052
- itsplit 2
- acceleration/energy drift too large 5.24726174362651
- 19.3357497549723 split increased to 2 itime 619445
- itsplit 1
- acceleration/energy drift too large 7.40759773403780
- 16.1497113697539 split increased to 2 itime 619940
- itsplit 1
-Velocities reset to random values, time 123999.80
- acceleration/energy drift too large 4.61281068663170
- 13.3610025264939 split increased to 2 itime 620002
- itsplit 1
- acceleration/energy drift too large 7.34373576827458
- 14.8394865742088 split increased to 2 itime 620586
- itsplit 1
- acceleration/energy drift too large 2.71735752984788
- 25.0945308135358 split increased to 2 itime 621783
- itsplit 1
- acceleration/energy drift too large 2.58777998840925
- 11.4619099291705 split increased to 2 itime 622120
- itsplit 1
- acceleration/energy drift too large 6.55602809534122
- 34.2219751637132 split increased to 2 itime 622167
- itsplit 1
- acceleration/energy drift too large 5.04860873994601
- 16.8609309840067 split increased to 2 itime 623443
- itsplit 1
- acceleration/energy drift too large 10.0064370227291
- 45.2458059724488 split increased to 2 itime 623680
- itsplit 1
- acceleration/energy drift too large 2.15901251155502
- 10.6571525717496 split increased to 2 itime 623791
- itsplit 1
- acceleration/energy drift too large 4.27762630948463
- 14.5709551524407 split increased to 2 itime 623793
- itsplit 1
- acceleration/energy drift too large 4.58889291725837
- 14.2957309506940 split increased to 2 itime 623970
- itsplit 1
- acceleration/energy drift too large 5.26103380848589
- 10.6162014271031 split increased to 2 itime 624188
- itsplit 1
- acceleration/energy drift too large 2.92413424083488
- 14.6043235682637 split increased to 2 itime 625715
- itsplit 1
- acceleration/energy drift too large 5.05806167116464
- 18.2217928754235 split increased to 2 itime 625990
- itsplit 1
- acceleration/energy drift too large 4.98250238317497
- 11.7229564869578 split increased to 2 itime 626303
- itsplit 1
- acceleration/energy drift too large 4.74658966537367
- 10.9677800534330 split increased to 2 itime 627881
- itsplit 1
- acceleration/energy drift too large 8.68585246123989
- 22.4625026217366 split increased to 2 itime 628038
- itsplit 1
- acceleration/energy drift too large 6.13159924740396
- 15.5249058036236 split increased to 2 itime 628482
- itsplit 1
- acceleration/energy drift too large 15.5992483537993
- 77.7324895343476 split increased to 2 itime 628669
- itsplit 1
- acceleration/energy drift too large 8.26938046478706
- 31.0927882180708 split increased to 2 itime 628767
- itsplit 1
- acceleration/energy drift too large 4.50418472045375
- 23.4801428375969 split increased to 2 itime 629607
- itsplit 1
- acceleration/energy drift too large 3.41999600473549
- 13.7792186998930 split increased to 2 itime 629715
- itsplit 1
-Velocities reset to random values, time 125999.80
- acceleration/energy drift too large 5.03449400802504
- 28.7422167096999 split increased to 2 itime 631056
- itsplit 1
- acceleration/energy drift too large 5.57155139157944
- 21.9129303963323 split increased to 2 itime 631893
- itsplit 1
- acceleration/energy drift too large 4.39099602346958
- 12.2343994016366 split increased to 2 itime 632023
- itsplit 1
- acceleration/energy drift too large 12.4693925353863
- 63.6582093229182 split increased to 2 itime 632121
- itsplit 1
- acceleration/energy drift too large 4.67203082448706
- 14.2071918329760 split increased to 2 itime 632191
- itsplit 1
- acceleration/energy drift too large 4.59910855946983
- 21.0772021116032 split increased to 2 itime 632375
- itsplit 1
- acceleration/energy drift too large 3.22145382098193
- 17.7117307941751 split increased to 2 itime 632509
- itsplit 1
- acceleration/energy drift too large 3.08755073441423
- 12.7826819184458 split increased to 2 itime 633356
- itsplit 1
- acceleration/energy drift too large 6.66042233571607
- 26.2620896744813 split increased to 2 itime 633626
- itsplit 1
- acceleration/energy drift too large 3.97185444107807
- 23.6478393886705 split increased to 2 itime 633903
- itsplit 1
- acceleration/energy drift too large 5.77241667580570
- 17.1748855819711 split increased to 2 itime 633949
- itsplit 1
- acceleration/energy drift too large 4.64482397370444
- 19.8304872303560 split increased to 2 itime 634704
- itsplit 1
- acceleration/energy drift too large 3.68931892751294
- 12.0639327743879 split increased to 2 itime 634809
- itsplit 1
- acceleration/energy drift too large 14.6035450979379
- 77.5595625943338 split increased to 2 itime 634956
- itsplit 1
- acceleration/energy drift too large 2.76654006098027
- 12.2562888872987 split increased to 4 itime 634956
- itsplit 2
- acceleration/energy drift too large 10.4973631985309
- 50.4338624550633 split increased to 2 itime 635596
- itsplit 1
- acceleration/energy drift too large 2.65927462498442
- 13.2725300250988 split increased to 4 itime 635596
- itsplit 2
- acceleration/energy drift too large 16.9345762685632
- 80.3946911566731 split increased to 2 itime 636196
- itsplit 1
- acceleration/energy drift too large 3.52277443468522
- 14.5400653761354 split increased to 4 itime 636196
- itsplit 2
- acceleration/energy drift too large 9.47748468759106
- 40.4111345876325 split increased to 2 itime 636822
- itsplit 1
- acceleration/energy drift too large 2.39681730586056
- 10.2977279545475 split increased to 4 itime 636822
- itsplit 2
- acceleration/energy drift too large 6.03028562793473
- 31.2746718014368 split increased to 2 itime 636975
- itsplit 1
- acceleration/energy drift too large 3.40481718430390
- 22.8278404282965 split increased to 2 itime 638790
- itsplit 1
- acceleration/energy drift too large 6.73002467562677
- 11.9141295367997 split increased to 2 itime 638987
- itsplit 1
-Velocities reset to random values, time 127999.80
- acceleration/energy drift too large 3.98175252438783
- 10.2917524815949 split increased to 2 itime 640019
- itsplit 1
- acceleration/energy drift too large 6.79757148910487
- 13.8348662532623 split increased to 2 itime 640231
- itsplit 1
- acceleration/energy drift too large 8.00915343075990
- 22.0738465078218 split increased to 2 itime 640277
- itsplit 1
- acceleration/energy drift too large 3.91266132812530
- 11.9369064925071 split increased to 2 itime 640296
- itsplit 1
- acceleration/energy drift too large 3.22851326933295
- 10.3607228423339 split increased to 2 itime 640300
- itsplit 1
- acceleration/energy drift too large 5.73429033103735
- 12.4491087336185 split increased to 2 itime 640471
- itsplit 1
- acceleration/energy drift too large 6.11086242511048
- 24.9213039169619 split increased to 2 itime 640631
- itsplit 1
- acceleration/energy drift too large 7.22598447497305
- 16.5604493187080 split increased to 2 itime 640681
- itsplit 1
- acceleration/energy drift too large 14.1894928413524
- 62.7618145737475 split increased to 2 itime 640962
- itsplit 1
- acceleration/energy drift too large 3.62329406771329
- 16.0700551189854 split increased to 4 itime 640962
- itsplit 2
- acceleration/energy drift too large 3.42122869387669
- 11.2231233514544 split increased to 2 itime 641041
- itsplit 1
- acceleration/energy drift too large 3.00276085415953
- 21.1159239383801 split increased to 2 itime 641353
- itsplit 1
- acceleration/energy drift too large 2.99971789979545
- 13.2195348311053 split increased to 2 itime 641357
- itsplit 1
- acceleration/energy drift too large 6.24077546962863
- 25.1056089413894 split increased to 2 itime 642481
- itsplit 1
- acceleration/energy drift too large 3.67728639548230
- 16.7744147609823 split increased to 2 itime 642633
- itsplit 1
- acceleration/energy drift too large 4.37370556165024
- 10.4741172758471 split increased to 2 itime 642644
- itsplit 1
- acceleration/energy drift too large 1.55725923554902
- 13.6925817338256 split increased to 2 itime 643488
- itsplit 1
- acceleration/energy drift too large 2.86169899824971
- 12.2327401660200 split increased to 2 itime 643586
- itsplit 1
- acceleration/energy drift too large 11.3785494097924
- 60.0756999535705 split increased to 2 itime 645678
- itsplit 1
- acceleration/energy drift too large 2.49108326243160
- 12.1734851098433 split increased to 4 itime 645678
- itsplit 2
- acceleration/energy drift too large 4.74749423461805
- 12.8307181304668 split increased to 2 itime 647087
- itsplit 1
- acceleration/energy drift too large 5.58180536363731
- 16.6679035142346 split increased to 2 itime 647593
- itsplit 1
- acceleration/energy drift too large 17.1724466865508
- 113.567449114696 split increased to 2 itime 649068
- itsplit 1
- acceleration/energy drift too large 2.91463226374264
- 18.8877731971016 split increased to 4 itime 649068
- itsplit 1
- acceleration/energy drift too large 9.73044598716956
- 53.6852826646586 split increased to 2 itime 649667
- itsplit 1
- acceleration/energy drift too large 5.99619247055488
- 23.7624336633405 split increased to 2 itime 649999
- itsplit 1
-Velocities reset to random values, time 129999.80
- acceleration/energy drift too large 4.62535878963817
- 27.4696798603177 split increased to 2 itime 650344
- itsplit 1
- acceleration/energy drift too large 3.73293135178210
- 27.5178361182993 split increased to 2 itime 650978
- itsplit 1
- acceleration/energy drift too large 5.34322696411000
- 32.4767098829050 split increased to 2 itime 652742
- itsplit 1
- acceleration/energy drift too large 3.12061448278396
- 20.1713319381800 split increased to 2 itime 656414
- itsplit 1
- acceleration/energy drift too large 10.4783122146943
- 48.9719079925684 split increased to 2 itime 657555
- itsplit 1
- acceleration/energy drift too large 2.41371230094004
- 14.5809220120447 split increased to 2 itime 659872
- itsplit 1
-Velocities reset to random values, time 131999.80
- acceleration/energy drift too large 4.78850153589871
- 13.0931366521131 split increased to 2 itime 660723
- itsplit 1
- acceleration/energy drift too large 9.66072181704057
- 44.7055256230949 split increased to 2 itime 660909
- itsplit 1
- acceleration/energy drift too large 6.28298310165240
- 25.8316018068304 split increased to 2 itime 662105
- itsplit 1
- acceleration/energy drift too large 4.61032849705654
- 22.0150139035228 split increased to 2 itime 663230
- itsplit 1
- acceleration/energy drift too large 6.00982697522521
- 16.7808143561205 split increased to 2 itime 665126
- itsplit 1
- acceleration/energy drift too large 4.29761659187874
- 13.8389430916353 split increased to 2 itime 665427
- itsplit 1
- acceleration/energy drift too large 4.49294367021075
- 10.0015674199440 split increased to 2 itime 665478
- itsplit 1
- acceleration/energy drift too large 3.82219634840162
- 10.4916655336026 split increased to 2 itime 668130
- itsplit 1
- acceleration/energy drift too large 5.96094732042994
- 17.7703967803927 split increased to 2 itime 668261
- itsplit 1
- acceleration/energy drift too large 4.89829468611348
- 12.0538031415534 split increased to 2 itime 668336
- itsplit 1
- acceleration/energy drift too large 12.1335050769766
- 64.3482700132136 split increased to 2 itime 668445
- itsplit 1
- acceleration/energy drift too large 4.02320339839840
- 14.8937021816675 split increased to 2 itime 669040
- itsplit 1
- acceleration/energy drift too large 4.37223349949132
- 17.1658710500645 split increased to 2 itime 669860
- itsplit 1
-Velocities reset to random values, time 133999.80
- acceleration/energy drift too large 4.39898780391572
- 19.4765180536983 split increased to 2 itime 670481
- itsplit 1
- acceleration/energy drift too large 4.04788139707366
- 10.6701854910575 split increased to 2 itime 674226
- itsplit 1
- acceleration/energy drift too large 4.24798732802235
- 25.6638290593318 split increased to 2 itime 674771
- itsplit 1
- acceleration/energy drift too large 4.32785464484765
- 13.3743245923795 split increased to 2 itime 675004
- itsplit 1
- acceleration/energy drift too large 6.01749921922012
- 31.1557172474781 split increased to 2 itime 675048
- itsplit 1
- acceleration/energy drift too large 5.07111953847073
- 21.4290652104006 split increased to 2 itime 675391
- itsplit 1
- acceleration/energy drift too large 5.12391341884474
- 10.2864342656937 split increased to 2 itime 675607
- itsplit 1
- acceleration/energy drift too large 5.50944853554163
- 31.2879529447634 split increased to 2 itime 676330
- itsplit 1
- acceleration/energy drift too large 6.48040329681869
- 32.8386781768475 split increased to 2 itime 676420
- itsplit 1
- acceleration/energy drift too large 3.10262433842975
- 10.6509109753339 split increased to 2 itime 676898
- itsplit 1
- acceleration/energy drift too large 10.8623951163489
- 69.5898491294610 split increased to 2 itime 678300
- itsplit 1
- acceleration/energy drift too large 2.52441412857642
- 12.9910731840389 split increased to 4 itime 678300
- itsplit 1
- acceleration/energy drift too large 6.52804814000305
- 41.9147165499755 split increased to 2 itime 679552
- itsplit 1
- acceleration/energy drift too large 5.40281236555388
- 19.2514326680344 split increased to 2 itime 679567
- itsplit 1
- acceleration/energy drift too large 7.44131593506286
- 41.6093859695981 split increased to 2 itime 679651
- itsplit 1
- acceleration/energy drift too large 5.90304691180671
- 32.8391081927771 split increased to 2 itime 679674
- itsplit 1
- acceleration/energy drift too large 6.71109743673371
- 31.1593000749481 split increased to 2 itime 679676
- itsplit 1
- acceleration/energy drift too large 2.73450640564816
- 12.8698419784926 split increased to 4 itime 679676
- itsplit 1
- acceleration/energy drift too large 8.32782148441198
- 19.4817813475231 split increased to 2 itime 679885
- itsplit 1
-Velocities reset to random values, time 135999.80
- acceleration/energy drift too large 3.83668976079277
- 19.2109693149152 split increased to 2 itime 680329
- itsplit 1
- acceleration/energy drift too large 5.88609447897641
- 12.0648264981557 split increased to 2 itime 681431
- itsplit 1
- acceleration/energy drift too large 5.86053054257781
- 33.8877650497518 split increased to 2 itime 681719
- itsplit 1
- acceleration/energy drift too large 6.52500619191552
- 20.7599067078987 split increased to 2 itime 682815
- itsplit 1
- acceleration/energy drift too large 3.04880828463340
- 13.7398773015852 split increased to 2 itime 683020
- itsplit 1
- acceleration/energy drift too large 6.69369321616485
- 13.9990975724032 split increased to 2 itime 683283
- itsplit 1
- acceleration/energy drift too large 5.23618767133098
- 12.9703143621347 split increased to 2 itime 683312
- itsplit 1
- acceleration/energy drift too large 3.47848308236124
- 10.8920710917359 split increased to 2 itime 683420
- itsplit 1
- acceleration/energy drift too large 5.77425574531984
- 15.9321698489354 split increased to 2 itime 685001
- itsplit 1
- acceleration/energy drift too large 4.78576434663960
- 18.9848114224845 split increased to 2 itime 685486
- itsplit 1
- acceleration/energy drift too large 8.95051829270475
- 26.0985813353001 split increased to 2 itime 686410
- itsplit 1
- acceleration/energy drift too large 5.27035803402023
- 13.8537643596133 split increased to 2 itime 686850
- itsplit 1
- acceleration/energy drift too large 1.88185288139653
- 10.4752137226399 split increased to 2 itime 686982
- itsplit 1
- acceleration/energy drift too large 11.9606352779224
- 57.7497909705213 split increased to 2 itime 687931
- itsplit 1
- acceleration/energy drift too large 2.83487525808160
- 18.4142484922531 split increased to 4 itime 687931
- itsplit 1
- acceleration/energy drift too large 1.92726508569327
- 14.2430931373822 split increased to 2 itime 688754
- itsplit 1
-Velocities reset to random values, time 137999.80
- acceleration/energy drift too large 2.56681668890711
- 21.4948796680863 split increased to 2 itime 690006
- itsplit 1
- acceleration/energy drift too large 5.99179532566691
- 26.7553438186719 split increased to 2 itime 690211
- itsplit 1
- acceleration/energy drift too large 3.77067773605480
- 30.2275892304465 split increased to 2 itime 691436
- itsplit 1
- acceleration/energy drift too large 4.27292919771583
- 10.4478680604994 split increased to 2 itime 692106
- itsplit 1
- acceleration/energy drift too large 5.03333260400241
- 10.0274498767210 split increased to 2 itime 692207
- itsplit 1
- acceleration/energy drift too large 3.20278003715589
- 11.5202100793791 split increased to 2 itime 692465
- itsplit 1
- acceleration/energy drift too large 5.40751042129251
- 17.7742270714383 split increased to 2 itime 692791
- itsplit 1
- acceleration/energy drift too large 4.94308070782740
- 29.5717274262642 split increased to 2 itime 692896
- itsplit 1
- acceleration/energy drift too large 3.87741995325826
- 13.6294726409417 split increased to 2 itime 693298
- itsplit 1
- acceleration/energy drift too large 7.98258418567227
- 29.1179350889020 split increased to 2 itime 693612
- itsplit 1
- acceleration/energy drift too large 2.36914242216512
- 19.5036457789073 split increased to 2 itime 693685
- itsplit 1
- acceleration/energy drift too large 5.69669794276481
- 40.6102684986143 split increased to 2 itime 694057
- itsplit 1
- acceleration/energy drift too large 5.29315047918184
- 19.3889190534506 split increased to 2 itime 694116
- itsplit 1
- acceleration/energy drift too large 3.52756650183848
- 16.7841416036274 split increased to 2 itime 694125
- itsplit 1
- acceleration/energy drift too large 3.67691171695912
- 21.5675516107547 split increased to 2 itime 695307
- itsplit 1
- acceleration/energy drift too large 10.8443086473719
- 56.1597685559824 split increased to 2 itime 695756
- itsplit 1
- acceleration/energy drift too large 6.94299291214412
- 14.0161820417590 split increased to 2 itime 695932
- itsplit 1
- acceleration/energy drift too large 5.19062647677710
- 12.6170613958460 split increased to 2 itime 696519
- itsplit 1
- acceleration/energy drift too large 6.09415057912963
- 16.5106176715828 split increased to 2 itime 696932
- itsplit 1
- acceleration/energy drift too large 3.05986622896694
- 11.3104934820040 split increased to 2 itime 697046
- itsplit 1
- acceleration/energy drift too large 8.54028904963511
- 46.4148481767631 split increased to 2 itime 697320
- itsplit 1
- acceleration/energy drift too large 5.69987716389526
- 31.7005497307753 split increased to 2 itime 699002
- itsplit 1
- acceleration/energy drift too large 6.46115438065238
- 13.6621065528287 split increased to 2 itime 699205
- 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 289.394531250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.42857 14
-ACC 2 260.00000 0.28571 14
-ACC 3 270.00000 0.64286 14
-ACC 4 280.00000 0.64286 14
-ACC 5 290.00000 0.71429 14
-ACC 6 300.00000 0.78571 14
-ACC 7 310.00000 0.71429 14
-ACC 8 320.00000 0.57143 14
-ACC 9 330.00000 0.71429 14
-ACC 10 340.00000 0.64286 14
-ACC 11 350.00000 0.78571 14
-ACC 12 360.00000 0.85714 14
-ACC 13 370.00000 0.71429 14
-ACC 14 380.00000 1.00000 14
-ACC 15 390.00000 0.92857 14
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 8.11720449887750
- 35.9480100658249 split increased to 2 itime 700837
- itsplit 1
- acceleration/energy drift too large 5.20286849453995
- 12.8545924301821 split increased to 2 itime 700972
- itsplit 1
- acceleration/energy drift too large 3.65116170912629
- 14.3466085630485 split increased to 2 itime 701242
- itsplit 1
- acceleration/energy drift too large 2.91870628148037
- 11.4368301937584 split increased to 2 itime 701344
- itsplit 1
- acceleration/energy drift too large 3.80146513655856
- 23.4488948333596 split increased to 2 itime 702310
- itsplit 1
- acceleration/energy drift too large 6.13751273749208
- 14.3244520265397 split increased to 2 itime 702326
- itsplit 1
- acceleration/energy drift too large 3.03443628466139
- 18.3422873181726 split increased to 2 itime 703114
- itsplit 1
- acceleration/energy drift too large 3.44391616236463
- 18.5905922480110 split increased to 2 itime 703490
- itsplit 1
- acceleration/energy drift too large 4.85689491137434
- 10.4491899217320 split increased to 2 itime 703885
- itsplit 1
- acceleration/energy drift too large 2.57350219389582
- 10.3015361013323 split increased to 2 itime 704065
- itsplit 1
- acceleration/energy drift too large 8.97585198007661
- 41.1269172966464 split increased to 2 itime 704832
- itsplit 1
- acceleration/energy drift too large 6.72849882921725
- 16.4846300918076 split increased to 2 itime 707001
- itsplit 1
- acceleration/energy drift too large 16.4469352140303
- 97.2940181309860 split increased to 2 itime 707127
- itsplit 1
- acceleration/energy drift too large 6.61555808148272
- 23.2879786306406 split increased to 2 itime 708229
- itsplit 1
- acceleration/energy drift too large 9.10617472573240
- 42.4662918953065 split increased to 2 itime 708329
- itsplit 1
- acceleration/energy drift too large 4.02172850170034
- 13.7115458243418 split increased to 2 itime 708521
- itsplit 1
- acceleration/energy drift too large 5.11370333388024
- 13.8433798174794 split increased to 2 itime 708774
- itsplit 1
- acceleration/energy drift too large 7.04000769985109
- 13.7544815544171 split increased to 2 itime 709858
- itsplit 1
-Velocities reset to random values, time 141999.80
- acceleration/energy drift too large 5.41956251847003
- 11.8718423596905 split increased to 2 itime 710179
- itsplit 1
- acceleration/energy drift too large 4.81696801389753
- 26.3718841761635 split increased to 2 itime 710750
- itsplit 1
- acceleration/energy drift too large 5.38576592170803
- 28.6667942437354 split increased to 2 itime 710936
- itsplit 1
- acceleration/energy drift too large 6.61411892544192
- 30.0768132868370 split increased to 2 itime 711316
- itsplit 1
- acceleration/energy drift too large 5.58278496491360
- 31.9213860315535 split increased to 2 itime 713478
- itsplit 1
- acceleration/energy drift too large 2.31104493200979
- 13.7926843226157 split increased to 2 itime 715117
- itsplit 1
- acceleration/energy drift too large 12.4344436210483
- 69.9848558146578 split increased to 2 itime 715463
- itsplit 1
- acceleration/energy drift too large 5.90543797327927
- 10.5072962885552 split increased to 2 itime 715686
- itsplit 1
- acceleration/energy drift too large 6.42985738275233
- 27.5992434588681 split increased to 2 itime 715718
- itsplit 1
- acceleration/energy drift too large 4.65908160790281
- 28.1598205863369 split increased to 2 itime 716098
- itsplit 1
- acceleration/energy drift too large 2.23121348824216
- 13.1518524731892 split increased to 2 itime 716145
- itsplit 1
- acceleration/energy drift too large 5.56272107748309
- 13.8763371375724 split increased to 2 itime 716363
- itsplit 1
- acceleration/energy drift too large 2.98462205643197
- 17.8720134155159 split increased to 2 itime 716884
- itsplit 1
- acceleration/energy drift too large 3.33009756929900
- 10.2609663529504 split increased to 2 itime 717177
- itsplit 1
- acceleration/energy drift too large 5.57847995984232
- 11.5085069218216 split increased to 2 itime 717572
- itsplit 1
- acceleration/energy drift too large 4.67674970316485
- 12.8904797847084 split increased to 2 itime 717756
- itsplit 1
- acceleration/energy drift too large 3.29465335465414
- 14.1381280155952 split increased to 2 itime 719911
- itsplit 1
-Velocities reset to random values, time 143999.80
- acceleration/energy drift too large 4.17876882041245
- 12.6188064936655 split increased to 2 itime 720634
- itsplit 1
- acceleration/energy drift too large 11.4380824747569
- 68.3078496706706 split increased to 2 itime 721232
- itsplit 1
- acceleration/energy drift too large 5.11039078682322
- 11.8668300255710 split increased to 2 itime 723487
- itsplit 1
- acceleration/energy drift too large 4.20128522536592
- 13.2073982530203 split increased to 2 itime 724395
- itsplit 1
- acceleration/energy drift too large 7.32910906097292
- 15.3965348106003 split increased to 2 itime 724995
- itsplit 1
- acceleration/energy drift too large 5.59800121191789
- 16.3143181601815 split increased to 2 itime 726181
- itsplit 1
- acceleration/energy drift too large 5.35721270345146
- 16.8490833272991 split increased to 2 itime 727235
- itsplit 1
- acceleration/energy drift too large 7.38290872145886
- 16.2037233603391 split increased to 2 itime 727292
- itsplit 1
- acceleration/energy drift too large 4.14860702237382
- 26.5630068950048 split increased to 4 itime 727292
- itsplit 2
-Velocities reset to random values, time 145999.80
- acceleration/energy drift too large 2.93984517309579
- 16.6782394655914 split increased to 2 itime 730311
- itsplit 1
- acceleration/energy drift too large 2.87219861895303
- 19.2097047407069 split increased to 2 itime 731608
- itsplit 1
- acceleration/energy drift too large 4.58372514549138
- 11.5546377752536 split increased to 2 itime 732658
- itsplit 1
- acceleration/energy drift too large 6.12112685378053
- 18.0574184678024 split increased to 2 itime 732661
- itsplit 1
- acceleration/energy drift too large 4.63558059761805
- 16.0132457848208 split increased to 2 itime 733127
- itsplit 1
- acceleration/energy drift too large 4.95334629856386
- 11.7491351593690 split increased to 2 itime 733757
- itsplit 1
- acceleration/energy drift too large 7.13269906841022
- 27.3481393944862 split increased to 2 itime 733784
- itsplit 1
- acceleration/energy drift too large 5.34162759775089
- 10.3869080051152 split increased to 2 itime 733867
- itsplit 1
- acceleration/energy drift too large 8.02238040168975
- 12.2542596578837 split increased to 2 itime 735302
- itsplit 1
- acceleration/energy drift too large 9.12264549381156
- 19.6528535756718 split increased to 2 itime 735337
- itsplit 1
- acceleration/energy drift too large 5.02297643618615
- 25.3981467102304 split increased to 2 itime 736573
- itsplit 1
- acceleration/energy drift too large 2.88742437039917
- 10.7222733878431 split increased to 2 itime 736574
- itsplit 1
- acceleration/energy drift too large 4.97219204837219
- 12.3981382578386 split increased to 2 itime 737065
- itsplit 1
- acceleration/energy drift too large 3.72757055319022
- 10.1054772523544 split increased to 2 itime 737335
- itsplit 1
- acceleration/energy drift too large 2.81868967659850
- 11.2431565642037 split increased to 2 itime 737675
- itsplit 1
- acceleration/energy drift too large 6.50604436404839
- 16.6885463296399 split increased to 2 itime 738314
- itsplit 1
- acceleration/energy drift too large 8.70774623624325
- 18.2012777646865 split increased to 2 itime 738546
- itsplit 1
- acceleration/energy drift too large 2.47782988433004
- 10.0135387853222 split increased to 2 itime 738712
- itsplit 1
- acceleration/energy drift too large 9.65720027644816
- 24.6737706627431 split increased to 2 itime 739966
- itsplit 1
-Velocities reset to random values, time 147999.80
- acceleration/energy drift too large 5.83490275310682
- 17.2734500308748 split increased to 2 itime 740293
- itsplit 1
- acceleration/energy drift too large 2.41967888178194
- 16.5005673295931 split increased to 2 itime 740294
- itsplit 1
- acceleration/energy drift too large 5.92684639184068
- 15.7753993440322 split increased to 2 itime 740501
- itsplit 1
- acceleration/energy drift too large 12.2378054799971
- 59.1222401237592 split increased to 2 itime 740859
- itsplit 1
- acceleration/energy drift too large 4.71147203452646
- 15.9378132209512 split increased to 2 itime 742086
- itsplit 1
- acceleration/energy drift too large 10.1241154141147
- 49.5651476664475 split increased to 2 itime 742230
- itsplit 1
- acceleration/energy drift too large 8.55238928648374
- 38.8082947300162 split increased to 2 itime 742508
- itsplit 1
- acceleration/energy drift too large 4.63291759153817
- 11.1657627033866 split increased to 2 itime 743021
- itsplit 1
- acceleration/energy drift too large 6.13868702936043
- 15.0285456202743 split increased to 2 itime 744307
- itsplit 1
- acceleration/energy drift too large 12.3268103576927
- 71.5848824410426 split increased to 2 itime 745411
- itsplit 1
- acceleration/energy drift too large 6.43333392431065
- 25.1487072571966 split increased to 2 itime 745503
- itsplit 1
- acceleration/energy drift too large 4.42890359526283
- 28.2654360317681 split increased to 2 itime 745910
- itsplit 1
- acceleration/energy drift too large 7.42291403604513
- 24.8953925887195 split increased to 2 itime 746575
- itsplit 1
- acceleration/energy drift too large 6.35426872326548
- 27.2522682659169 split increased to 2 itime 746750
- itsplit 1
- acceleration/energy drift too large 9.94254704370798
- 47.4011936929260 split increased to 2 itime 747315
- itsplit 1
- acceleration/energy drift too large 1.86492680196737
- 16.1965681695899 split increased to 2 itime 747316
- itsplit 1
-Velocities reset to random values, time 149999.80
- acceleration/energy drift too large 9.18073560331282
- 40.8131448443545 split increased to 2 itime 750272
- itsplit 1
- acceleration/energy drift too large 8.02506036965276
- 27.3447807980334 split increased to 2 itime 750382
- itsplit 1
- acceleration/energy drift too large 5.60951223725942
- 35.9614690629819 split increased to 2 itime 750508
- itsplit 1
- acceleration/energy drift too large 4.95595725865051
- 17.4492818381553 split increased to 2 itime 751304
- itsplit 1
- acceleration/energy drift too large 3.73181631291966
- 10.4755639424838 split increased to 2 itime 752293
- itsplit 1
- acceleration/energy drift too large 6.90583579822753
- 24.6091661110682 split increased to 2 itime 752848
- itsplit 1
- acceleration/energy drift too large 5.24105425922398
- 11.9415380346706 split increased to 2 itime 753876
- itsplit 1
- acceleration/energy drift too large 8.52361774962486
- 32.4861818878236 split increased to 2 itime 754187
- itsplit 1
- acceleration/energy drift too large 2.73130154577056
- 18.1237370995500 split increased to 2 itime 755400
- itsplit 1
- acceleration/energy drift too large 6.70424968925215
- 16.4283046687343 split increased to 2 itime 755767
- itsplit 1
- acceleration/energy drift too large 3.33215995949377
- 16.4680278816705 split increased to 2 itime 756496
- itsplit 1
- acceleration/energy drift too large 5.33228968024792
- 17.3087721044395 split increased to 2 itime 757093
- itsplit 1
- acceleration/energy drift too large 6.14438587743912
- 38.1088809303817 split increased to 2 itime 757895
- itsplit 1
- acceleration/energy drift too large 4.50686292909664
- 20.9265187146252 split increased to 2 itime 757896
- itsplit 1
- acceleration/energy drift too large 4.75898405283910
- 24.3325506372013 split increased to 2 itime 757945
- itsplit 1
- acceleration/energy drift too large 4.13289930847467
- 15.3431473940614 split increased to 2 itime 759483
- itsplit 1
- acceleration/energy drift too large 4.61127655077977
- 17.4779517495459 split increased to 2 itime 759498
- itsplit 1
- acceleration/energy drift too large 8.71369381594099
- 49.7366412149935 split increased to 2 itime 759632
- itsplit 1
-Velocities reset to random values, time 151999.80
- acceleration/energy drift too large 6.43580397827309
- 16.4233096795613 split increased to 2 itime 760152
- itsplit 1
- acceleration/energy drift too large 11.3122136603536
- 56.1496273279264 split increased to 2 itime 760332
- itsplit 1
- acceleration/energy drift too large 10.5746997896608
- 54.3289665205038 split increased to 2 itime 761220
- itsplit 1
- acceleration/energy drift too large 2.41838248175020
- 10.4293443716903 split increased to 4 itime 761220
- itsplit 1
- acceleration/energy drift too large 4.98992831216492
- 27.6345901284655 split increased to 2 itime 761240
- itsplit 1
- acceleration/energy drift too large 6.41191990956657
- 12.9059647831487 split increased to 2 itime 761412
- itsplit 1
- acceleration/energy drift too large 5.39856174090225
- 13.6998856578941 split increased to 2 itime 761745
- itsplit 1
- acceleration/energy drift too large 10.9372724975527
- 52.1245815935940 split increased to 2 itime 762041
- itsplit 1
- acceleration/energy drift too large 0.871225091661636
- 17.5098023455650 split increased to 2 itime 762042
- itsplit 1
- acceleration/energy drift too large 2.66028331637075
- 17.1256845723536 split increased to 2 itime 762933
- itsplit 1
- acceleration/energy drift too large 1.99596918528786
- 10.1375597393198 split increased to 2 itime 764429
- itsplit 1
- acceleration/energy drift too large 4.76122578243500
- 33.2316986484702 split increased to 2 itime 765387
- itsplit 1
- acceleration/energy drift too large 2.20348187658971
- 13.1574881122650 split increased to 2 itime 765565
- itsplit 1
- acceleration/energy drift too large 6.73122130913325
- 20.3494918023678 split increased to 2 itime 765762
- itsplit 1
- acceleration/energy drift too large 4.05257069096200
- 13.7211572297740 split increased to 2 itime 766130
- itsplit 1
- acceleration/energy drift too large 5.29862556826967
- 18.6732141953551 split increased to 2 itime 766149
- itsplit 1
- acceleration/energy drift too large 7.34969421196595
- 28.4653834893784 split increased to 2 itime 766196
- itsplit 1
- acceleration/energy drift too large 4.10560066737414
- 13.9493792661245 split increased to 2 itime 766322
- itsplit 1
- acceleration/energy drift too large 6.88546908694253
- 26.3549059304166 split increased to 2 itime 766694
- itsplit 1
- acceleration/energy drift too large 4.98283677444414
- 26.9657731682248 split increased to 2 itime 766871
- itsplit 1
- acceleration/energy drift too large 5.26777550871686
- 20.4828325361774 split increased to 2 itime 768135
- itsplit 1
- acceleration/energy drift too large 4.11280396191990
- 11.1876323328568 split increased to 2 itime 768926
- itsplit 1
- acceleration/energy drift too large 8.82345757363100
- 36.5298472303389 split increased to 2 itime 769591
- itsplit 1
-Velocities reset to random values, time 153999.80
- acceleration/energy drift too large 11.1910424687684
- 40.7188092355586 split increased to 2 itime 770235
- itsplit 1
- acceleration/energy drift too large 10.5854544304928
- 25.9528329783793 split increased to 2 itime 770726
- itsplit 1
- acceleration/energy drift too large 4.69032627165788
- 11.5541667518256 split increased to 2 itime 770731
- itsplit 1
- acceleration/energy drift too large 4.80943699344173
- 23.1316211490282 split increased to 2 itime 771598
- itsplit 1
- acceleration/energy drift too large 2.17229198486053
- 13.6663633568850 split increased to 2 itime 772197
- itsplit 1
- acceleration/energy drift too large 7.76051794799924
- 29.0857784015039 split increased to 2 itime 774249
- itsplit 1
- acceleration/energy drift too large 3.20373989756117
- 18.6902964243555 split increased to 4 itime 774249
- itsplit 1
- acceleration/energy drift too large 3.79313504265284
- 11.8255465091502 split increased to 2 itime 774655
- itsplit 1
- acceleration/energy drift too large 7.91957039254655
- 22.6103948475217 split increased to 2 itime 774855
- itsplit 1
- acceleration/energy drift too large 9.35138659701622
- 40.1408374545245 split increased to 2 itime 774986
- itsplit 1
- acceleration/energy drift too large 4.10039017596775
- 12.0957930486731 split increased to 2 itime 775749
- itsplit 1
- acceleration/energy drift too large 4.40218727179321
- 15.4243037897106 split increased to 2 itime 776727
- itsplit 1
- acceleration/energy drift too large 6.20964998360838
- 13.9519295998203 split increased to 2 itime 776745
- itsplit 1
- acceleration/energy drift too large 8.14494633948772
- 31.1615276441521 split increased to 2 itime 776813
- itsplit 1
- acceleration/energy drift too large 6.80920668896092
- 18.1177734149848 split increased to 2 itime 777058
- itsplit 1
- acceleration/energy drift too large 3.42789236439444
- 10.5155884635245 split increased to 2 itime 779369
- itsplit 1
- acceleration/energy drift too large 5.32212115567097
- 13.4852111934292 split increased to 2 itime 779490
- itsplit 1
-Velocities reset to random values, time 155999.80
- acceleration/energy drift too large 7.89059523579495
- 29.7824564856205 split increased to 2 itime 780514
- itsplit 1
- acceleration/energy drift too large 2.71836043120833
- 16.4688426410573 split increased to 2 itime 781975
- itsplit 1
- acceleration/energy drift too large 5.42582174827306
- 16.8035911065003 split increased to 2 itime 782225
- itsplit 1
- acceleration/energy drift too large 8.79604114949452
- 29.9117030853523 split increased to 2 itime 784403
- itsplit 1
- acceleration/energy drift too large 4.34478328475579
- 13.0516309207492 split increased to 2 itime 785038
- itsplit 1
- acceleration/energy drift too large 12.0267992958826
- 64.9158377959301 split increased to 2 itime 785502
- itsplit 1
- acceleration/energy drift too large 2.86927783949805
- 15.0302174377880 split increased to 4 itime 785502
- itsplit 2
- acceleration/energy drift too large 6.74416749588866
- 24.7782896947259 split increased to 2 itime 785868
- itsplit 1
- acceleration/energy drift too large 3.99836343483443
- 24.2067372343023 split increased to 2 itime 785966
- itsplit 1
- acceleration/energy drift too large 8.82858130530756
- 25.5700047616842 split increased to 2 itime 786111
- itsplit 1
- acceleration/energy drift too large 5.26427715361465
- 12.6662623681970 split increased to 2 itime 786136
- itsplit 1
- acceleration/energy drift too large 9.96173353016672
- 43.6827276596895 split increased to 2 itime 786329
- itsplit 1
- acceleration/energy drift too large 4.52902428315935
- 25.9415672960537 split increased to 2 itime 786588
- itsplit 1
- acceleration/energy drift too large 4.92084190225243
- 17.8031580601729 split increased to 2 itime 786765
- itsplit 1
- acceleration/energy drift too large 1.35539646830949
- 10.3713693132301 split increased to 2 itime 786881
- itsplit 1
- acceleration/energy drift too large 2.27825760356459
- 13.3588520840026 split increased to 2 itime 787466
- itsplit 1
- acceleration/energy drift too large 5.19137047009736
- 11.9724768790205 split increased to 2 itime 788231
- itsplit 1
- acceleration/energy drift too large 4.15474330978859
- 11.3954412117450 split increased to 2 itime 789090
- itsplit 1
-Velocities reset to random values, time 157999.80
- acceleration/energy drift too large 2.07413870656877
- 10.0887247025908 split increased to 2 itime 790839
- itsplit 1
- acceleration/energy drift too large 7.03703398252484
- 20.9053438238816 split increased to 2 itime 791459
- itsplit 1
- acceleration/energy drift too large 3.34588286521393
- 15.5168908264045 split increased to 2 itime 792734
- itsplit 1
- acceleration/energy drift too large 5.12104252925255
- 28.0971337976728 split increased to 2 itime 792914
- itsplit 1
- acceleration/energy drift too large 3.86619542414277
- 12.7648498051125 split increased to 2 itime 793586
- itsplit 1
- acceleration/energy drift too large 4.55321589755684
- 11.3463573333294 split increased to 2 itime 793865
- itsplit 1
- acceleration/energy drift too large 5.71154648315159
- 16.3890263704544 split increased to 2 itime 794091
- itsplit 1
- acceleration/energy drift too large 4.10128754379293
- 11.1876083265659 split increased to 2 itime 794172
- itsplit 1
- acceleration/energy drift too large 5.10858270950534
- 10.3132624488177 split increased to 2 itime 794243
- itsplit 1
- acceleration/energy drift too large 4.09453632971990
- 12.0594182273070 split increased to 2 itime 794372
- itsplit 1
- acceleration/energy drift too large 10.4882739446551
- 55.2994676774204 split increased to 2 itime 794866
- itsplit 1
- acceleration/energy drift too large 3.14512498490513
- 18.4241954271156 split increased to 2 itime 796099
- itsplit 1
- acceleration/energy drift too large 7.67277000254915
- 22.4377690971799 split increased to 2 itime 796173
- itsplit 1
- acceleration/energy drift too large 5.90764020005741
- 14.3886987817941 split increased to 2 itime 796453
- itsplit 1
- acceleration/energy drift too large 2.36630146620928
- 13.2441099504989 split increased to 2 itime 796454
- itsplit 1
- acceleration/energy drift too large 5.75106229184658
- 14.6408888372617 split increased to 2 itime 796582
- itsplit 1
- acceleration/energy drift too large 4.89563322388087
- 16.2882302874806 split increased to 2 itime 796962
- itsplit 1
- acceleration/energy drift too large 4.39014934673668
- 18.8559177610733 split increased to 2 itime 797056
- itsplit 1
- acceleration/energy drift too large 6.45080488641976
- 15.9675085022738 split increased to 2 itime 797057
- itsplit 1
- acceleration/energy drift too large 8.70225101762707
- 29.8320767651172 split increased to 2 itime 797127
- itsplit 1
- acceleration/energy drift too large 4.77883556629849
- 12.6676495324686 split increased to 2 itime 797259
- itsplit 1
- acceleration/energy drift too large 3.97847034476097
- 17.9089733006466 split increased to 2 itime 797870
- itsplit 1
- acceleration/energy drift too large 13.9046206736496
- 82.0800534834106 split increased to 2 itime 799043
- 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 330.421875000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.37500 16
-ACC 2 260.00000 0.31250 16
-ACC 3 270.00000 0.62500 16
-ACC 4 280.00000 0.68750 16
-ACC 5 290.00000 0.75000 16
-ACC 6 300.00000 0.75000 16
-ACC 7 310.00000 0.75000 16
-ACC 8 320.00000 0.56250 16
-ACC 9 330.00000 0.75000 16
-ACC 10 340.00000 0.56250 16
-ACC 11 350.00000 0.75000 16
-ACC 12 360.00000 0.87500 16
-ACC 13 370.00000 0.75000 16
-ACC 14 380.00000 1.00000 16
-ACC 15 390.00000 0.87500 16
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 10.1858531917160
- 49.9919055433977 split increased to 2 itime 800546
- itsplit 1
- acceleration/energy drift too large 6.61474356672286
- 18.3511876009471 split increased to 2 itime 802527
- itsplit 1
- acceleration/energy drift too large 5.21083478084351
- 10.3681522438434 split increased to 2 itime 804118
- itsplit 1
- acceleration/energy drift too large 4.36692923036785
- 25.4941574775791 split increased to 2 itime 805344
- itsplit 1
- acceleration/energy drift too large 4.79987247340460
- 11.6800415168608 split increased to 2 itime 805409
- itsplit 1
- acceleration/energy drift too large 3.30152052270426
- 14.7276305437980 split increased to 2 itime 805757
- itsplit 1
- acceleration/energy drift too large 4.00801745839127
- 28.3955531769657 split increased to 2 itime 807191
- itsplit 1
- acceleration/energy drift too large 5.21173836606324
- 12.2168054952948 split increased to 2 itime 808236
- itsplit 1
- acceleration/energy drift too large 2.76797011334551
- 11.2865727348839 split increased to 2 itime 808237
- itsplit 1
- acceleration/energy drift too large 11.0079970507706
- 52.8200178425537 split increased to 2 itime 808820
- itsplit 1
-Velocities reset to random values, time 161999.80
- acceleration/energy drift too large 3.35046415160692
- 10.4383116816673 split increased to 2 itime 811809
- itsplit 1
- acceleration/energy drift too large 4.55862164829432
- 12.5028868093941 split increased to 2 itime 812396
- itsplit 1
- acceleration/energy drift too large 6.27634706559778
- 35.6139263812836 split increased to 2 itime 812922
- itsplit 1
- acceleration/energy drift too large 3.83550076493065
- 11.6014717005044 split increased to 2 itime 812946
- itsplit 1
- acceleration/energy drift too large 4.61436679818368
- 23.1127673739172 split increased to 2 itime 813170
- itsplit 1
- acceleration/energy drift too large 6.39564402444074
- 40.2069995174404 split increased to 2 itime 814544
- itsplit 1
- acceleration/energy drift too large 4.10887449328207
- 10.8941575395608 split increased to 2 itime 815618
- itsplit 1
- acceleration/energy drift too large 11.7745541114932
- 72.0105161904506 split increased to 2 itime 815631
- itsplit 1
- acceleration/energy drift too large 2.28214975501604
- 11.8708049838113 split increased to 4 itime 815631
- itsplit 2
- acceleration/energy drift too large 4.75834098985964
- 28.5794833996746 split increased to 2 itime 815802
- itsplit 1
- acceleration/energy drift too large 6.44938426589426
- 26.3602793948603 split increased to 2 itime 816021
- itsplit 1
- acceleration/energy drift too large 3.72090282647722
- 11.1383410967662 split increased to 2 itime 816082
- itsplit 1
- acceleration/energy drift too large 4.80507441603727
- 12.2874470750706 split increased to 2 itime 816890
- itsplit 1
- acceleration/energy drift too large 5.59374898201894
- 14.1866285962887 split increased to 2 itime 817194
- itsplit 1
- acceleration/energy drift too large 4.29296785944024
- 10.3657773872582 split increased to 2 itime 817224
- itsplit 1
- acceleration/energy drift too large 3.84651600551193
- 12.7341021194992 split increased to 2 itime 818387
- itsplit 1
- acceleration/energy drift too large 2.22360495738591
- 14.0847637383396 split increased to 2 itime 818601
- itsplit 1
- acceleration/energy drift too large 5.16983473584117
- 11.2129225123064 split increased to 2 itime 818714
- itsplit 1
-Velocities reset to random values, time 163999.80
- acceleration/energy drift too large 8.97951013222568
- 14.8450933627680 split increased to 2 itime 821347
- itsplit 1
- acceleration/energy drift too large 10.7281184582967
- 44.0727871101872 split increased to 2 itime 821714
- itsplit 1
- acceleration/energy drift too large 4.51341949115924
- 16.7004237366531 split increased to 2 itime 821890
- itsplit 1
- acceleration/energy drift too large 5.52141665366594
- 23.8090023103709 split increased to 2 itime 822026
- itsplit 1
- acceleration/energy drift too large 4.42315563535048
- 20.4081954978863 split increased to 2 itime 822360
- itsplit 1
- acceleration/energy drift too large 4.43118357066480
- 17.6242038569295 split increased to 2 itime 822949
- itsplit 1
- acceleration/energy drift too large 4.45232538918048
- 22.7001080092999 split increased to 2 itime 823754
- itsplit 1
- acceleration/energy drift too large 4.31179799890165
- 21.8605874214936 split increased to 2 itime 823963
- itsplit 1
- acceleration/energy drift too large 6.27097032162734
- 17.3929106261447 split increased to 2 itime 825274
- itsplit 1
- acceleration/energy drift too large 16.1231050188181
- 88.9445794602708 split increased to 2 itime 825453
- itsplit 1
- acceleration/energy drift too large 5.06534911294876
- 30.7306392610330 split increased to 2 itime 826381
- itsplit 1
- acceleration/energy drift too large 6.66773689953335
- 21.1417291266588 split increased to 2 itime 828759
- itsplit 1
- acceleration/energy drift too large 4.69846345548895
- 14.2850723594923 split increased to 2 itime 828897
- itsplit 1
-Velocities reset to random values, time 165999.80
- acceleration/energy drift too large 9.10020872936095
- 36.8845664715708 split increased to 2 itime 833523
- itsplit 1
- acceleration/energy drift too large 2.10529538187782
- 10.3597285968010 split increased to 2 itime 834469
- itsplit 1
- acceleration/energy drift too large 5.10179818315932
- 21.0053173142724 split increased to 2 itime 835664
- itsplit 1
- acceleration/energy drift too large 4.10983826305805
- 24.6806120989868 split increased to 2 itime 835827
- itsplit 1
- acceleration/energy drift too large 5.15978255256110
- 18.4695534302812 split increased to 2 itime 835967
- itsplit 1
- acceleration/energy drift too large 5.80631599840364
- 25.3401051176140 split increased to 2 itime 836133
- itsplit 1
- acceleration/energy drift too large 3.76238538502701
- 10.6939381889576 split increased to 2 itime 836140
- itsplit 1
- acceleration/energy drift too large 4.71958085722966
- 15.9122227252988 split increased to 2 itime 839727
- itsplit 1
-Velocities reset to random values, time 167999.80
- acceleration/energy drift too large 4.26927082160644
- 15.5471866777299 split increased to 2 itime 840317
- itsplit 1
- acceleration/energy drift too large 4.71791412322011
- 14.1516194197991 split increased to 2 itime 841422
- itsplit 1
- acceleration/energy drift too large 7.80259106109826
- 38.9559636911525 split increased to 2 itime 843256
- itsplit 1
- acceleration/energy drift too large 6.24246610723308
- 23.1909798726841 split increased to 2 itime 846051
- itsplit 1
- acceleration/energy drift too large 5.42152683843393
- 36.4638939198863 split increased to 2 itime 846945
- itsplit 1
- acceleration/energy drift too large 2.72470774264122
- 10.1781621424218 split increased to 2 itime 848328
- itsplit 1
- acceleration/energy drift too large 2.98628975273830
- 11.5252323082825 split increased to 2 itime 848535
- itsplit 1
- acceleration/energy drift too large 7.59765432138732
- 36.0831963586074 split increased to 2 itime 849072
- itsplit 1
- acceleration/energy drift too large 7.11045682808745
- 16.0713168218446 split increased to 2 itime 849123
- itsplit 1
- acceleration/energy drift too large 1.76251954056545
- 10.6930352230154 split increased to 2 itime 849364
- itsplit 1
- acceleration/energy drift too large 9.39581665933674
- 47.1173070435289 split increased to 2 itime 849466
- itsplit 1
- acceleration/energy drift too large 2.48090034179985
- 11.0370189796659 split increased to 4 itime 849466
- itsplit 1
- acceleration/energy drift too large 4.85368603575384
- 26.1364330278783 split increased to 2 itime 849606
- itsplit 1
- acceleration/energy drift too large 5.54226555254511
- 31.3092905996061 split increased to 2 itime 849695
- itsplit 1
- acceleration/energy drift too large 3.70270590445924
- 10.3665933714424 split increased to 2 itime 849926
- itsplit 1
-Velocities reset to random values, time 169999.80
- acceleration/energy drift too large 3.68185342994993
- 11.3821760217665 split increased to 2 itime 851041
- itsplit 1
- acceleration/energy drift too large 1.30272849302438
- 11.5255973493773 split increased to 2 itime 851510
- itsplit 1
- acceleration/energy drift too large 3.87880302633644
- 12.3183228758084 split increased to 2 itime 851778
- itsplit 1
- acceleration/energy drift too large 5.33004720940022
- 15.5440018808535 split increased to 2 itime 851819
- itsplit 1
- acceleration/energy drift too large 3.41304475117642
- 11.2777203505534 split increased to 2 itime 854377
- itsplit 1
- acceleration/energy drift too large 2.27500270613526
- 15.9377053001000 split increased to 2 itime 855018
- itsplit 1
- acceleration/energy drift too large 10.2867316676197
- 36.7553411283993 split increased to 2 itime 855060
- itsplit 1
- acceleration/energy drift too large 6.24895785298984
- 15.6085990016604 split increased to 2 itime 855349
- itsplit 1
- acceleration/energy drift too large 5.90725842630384
- 39.0462466429432 split increased to 2 itime 855571
- itsplit 1
- acceleration/energy drift too large 3.79779225813693
- 15.5739170626962 split increased to 2 itime 856361
- itsplit 1
- acceleration/energy drift too large 4.28449275870720
- 19.6576330725434 split increased to 2 itime 857531
- itsplit 1
- acceleration/energy drift too large 6.62333786343115
- 12.6131954903391 split increased to 2 itime 858035
- itsplit 1
- acceleration/energy drift too large 6.43179702188010
- 16.1897983967648 split increased to 2 itime 858155
- itsplit 1
- acceleration/energy drift too large 8.11650383037319
- 15.6602078767251 split increased to 2 itime 858432
- itsplit 1
- acceleration/energy drift too large 6.35903095929199
- 23.4297110756282 split increased to 2 itime 858761
- itsplit 1
- acceleration/energy drift too large 2.37405421642417
- 15.1472486608351 split increased to 2 itime 858924
- itsplit 1
- acceleration/energy drift too large 6.09358470738852
- 10.9077721929170 split increased to 2 itime 859471
- itsplit 1
-Velocities reset to random values, time 171999.80
- acceleration/energy drift too large 2.99205006305992
- 10.2350419819350 split increased to 2 itime 860018
- itsplit 1
- acceleration/energy drift too large 3.40837723928827
- 25.7902701486737 split increased to 2 itime 860135
- itsplit 1
- acceleration/energy drift too large 7.62635741992279
- 31.4351267351660 split increased to 2 itime 860901
- itsplit 1
- acceleration/energy drift too large 6.93431461412510
- 15.1613228587910 split increased to 2 itime 861303
- itsplit 1
- acceleration/energy drift too large 1.00987298164245
- 10.3397339799149 split increased to 2 itime 861995
- itsplit 1
- acceleration/energy drift too large 4.16853171169325
- 13.0027043121091 split increased to 2 itime 863287
- itsplit 1
- acceleration/energy drift too large 3.41312242463000
- 11.5196222844960 split increased to 2 itime 865038
- itsplit 1
- acceleration/energy drift too large 13.0330892078029
- 57.0795780246197 split increased to 2 itime 868783
- itsplit 1
- acceleration/energy drift too large 2.12413786848346
- 10.0067532313556 split increased to 2 itime 868784
- itsplit 1
-Velocities reset to random values, time 173999.80
- acceleration/energy drift too large 4.48316920487698
- 15.3642270727834 split increased to 2 itime 870014
- itsplit 1
- acceleration/energy drift too large 5.46663248460850
- 17.7620124333731 split increased to 2 itime 870462
- itsplit 1
- acceleration/energy drift too large 3.68493117330259
- 15.0465686409301 split increased to 2 itime 871407
- itsplit 1
- acceleration/energy drift too large 6.64682869143959
- 24.9070890424714 split increased to 2 itime 871529
- itsplit 1
- acceleration/energy drift too large 5.14654974865849
- 29.8324859553264 split increased to 2 itime 871817
- itsplit 1
- acceleration/energy drift too large 8.42810352971725
- 17.9736890336102 split increased to 2 itime 872861
- itsplit 1
- acceleration/energy drift too large 8.05814780717397
- 30.6379757016150 split increased to 2 itime 874388
- itsplit 1
- acceleration/energy drift too large 8.33355163012773
- 38.3922122885332 split increased to 2 itime 874537
- itsplit 1
- acceleration/energy drift too large 4.68644641701786
- 16.0673717023889 split increased to 2 itime 876317
- itsplit 1
- acceleration/energy drift too large 5.54838238836925
- 10.2436358313971 split increased to 2 itime 876597
- itsplit 1
- acceleration/energy drift too large 5.00469925291067
- 27.3154930108518 split increased to 2 itime 877533
- itsplit 1
- acceleration/energy drift too large 5.59046583329068
- 26.8590207082939 split increased to 2 itime 877548
- itsplit 1
- acceleration/energy drift too large 5.48771666783080
- 28.7019627916702 split increased to 2 itime 878543
- itsplit 1
- acceleration/energy drift too large 3.73201268096728
- 11.0757880270104 split increased to 2 itime 878693
- itsplit 1
- acceleration/energy drift too large 9.05475934756846
- 37.2516124384736 split increased to 2 itime 878702
- itsplit 1
- acceleration/energy drift too large 5.05447404120733
- 25.2698507175826 split increased to 2 itime 879010
- itsplit 1
-Velocities reset to random values, time 175999.80
- acceleration/energy drift too large 9.75728425299078
- 41.0870040318110 split increased to 2 itime 881324
- itsplit 1
- acceleration/energy drift too large 4.47116429398335
- 14.1341879857286 split increased to 2 itime 881606
- itsplit 1
- acceleration/energy drift too large 5.64122344751255
- 18.8058428574082 split increased to 2 itime 881685
- itsplit 1
- acceleration/energy drift too large 3.38201272748284
- 14.2758439607364 split increased to 2 itime 881738
- itsplit 1
- acceleration/energy drift too large 6.24012822934427
- 18.0100837224270 split increased to 2 itime 882462
- itsplit 1
- acceleration/energy drift too large 8.07778553109738
- 25.6531995482950 split increased to 2 itime 882553
- itsplit 1
- acceleration/energy drift too large 9.02012689384697
- 45.8986493682498 split increased to 2 itime 883151
- itsplit 1
- acceleration/energy drift too large 4.38698856093318
- 13.0492338203838 split increased to 2 itime 883152
- itsplit 1
- acceleration/energy drift too large 3.77344730739846
- 31.4190984399745 split increased to 2 itime 883483
- itsplit 1
- acceleration/energy drift too large 6.64034466081295
- 13.3128353634422 split increased to 2 itime 883906
- itsplit 1
- acceleration/energy drift too large 2.99139857812002
- 11.1499735253225 split increased to 2 itime 883907
- itsplit 1
- acceleration/energy drift too large 4.24537943309958
- 18.7215985233019 split increased to 2 itime 883926
- itsplit 1
- acceleration/energy drift too large 4.81741301780442
- 20.8858375981111 split increased to 2 itime 884371
- itsplit 1
- acceleration/energy drift too large 6.52081369720799
- 24.9620853130424 split increased to 2 itime 884974
- itsplit 1
- acceleration/energy drift too large 0.263370944738246
- 12.0317858012129 split increased to 2 itime 884975
- itsplit 1
- acceleration/energy drift too large 3.98878456038785
- 13.0035973568009 split increased to 2 itime 885542
- itsplit 1
- acceleration/energy drift too large 3.18261729071186
- 11.0608343884385 split increased to 2 itime 885578
- itsplit 1
- acceleration/energy drift too large 4.92939709666047
- 18.2408544479708 split increased to 2 itime 885837
- itsplit 1
- acceleration/energy drift too large 4.34515561364903
- 13.1606681215121 split increased to 2 itime 886867
- itsplit 1
- acceleration/energy drift too large 4.64805771470019
- 28.0828383580426 split increased to 2 itime 887096
- itsplit 1
- acceleration/energy drift too large 5.31018609394849
- 32.0949137523407 split increased to 2 itime 889001
- itsplit 1
- acceleration/energy drift too large 6.82513543801012
- 23.6627509990968 split increased to 2 itime 889901
- itsplit 1
- acceleration/energy drift too large 10.9629338214056
- 58.8838096980452 split increased to 2 itime 889927
- itsplit 1
-Velocities reset to random values, time 177999.80
- acceleration/energy drift too large 4.36779603957700
- 24.8966689634780 split increased to 2 itime 890498
- itsplit 1
- acceleration/energy drift too large 4.47372517857774
- 19.6760890913935 split increased to 2 itime 890596
- itsplit 1
- acceleration/energy drift too large 4.14351180458100
- 10.4511039981667 split increased to 2 itime 890712
- itsplit 1
- acceleration/energy drift too large 10.2963683940520
- 45.2861029725464 split increased to 2 itime 890950
- itsplit 1
- acceleration/energy drift too large 8.00597792217140
- 28.6236925691628 split increased to 2 itime 892274
- itsplit 1
- acceleration/energy drift too large 5.02319824980618
- 10.7412013842596 split increased to 2 itime 892567
- itsplit 1
- acceleration/energy drift too large 5.66486812447466
- 21.2749068812215 split increased to 2 itime 892592
- itsplit 1
- acceleration/energy drift too large 5.81284141455630
- 28.0663381368691 split increased to 2 itime 893061
- itsplit 1
- acceleration/energy drift too large 4.30815622737141
- 15.5949203230660 split increased to 2 itime 893492
- itsplit 1
- acceleration/energy drift too large 12.1819107276745
- 65.0361040217672 split increased to 2 itime 893925
- itsplit 1
- acceleration/energy drift too large 7.80254918281608
- 14.5743526834994 split increased to 2 itime 894184
- itsplit 1
- acceleration/energy drift too large 3.90420148861399
- 18.7112169089617 split increased to 2 itime 894537
- itsplit 1
- acceleration/energy drift too large 8.09224840033428
- 23.0036447957748 split increased to 2 itime 894588
- itsplit 1
- acceleration/energy drift too large 5.75108790283350
- 22.1618084409864 split increased to 2 itime 895492
- itsplit 1
- acceleration/energy drift too large 8.08098119782837
- 32.6098455266172 split increased to 2 itime 897411
- itsplit 1
- acceleration/energy drift too large 2.27046515056975
- 12.9209978044190 split increased to 2 itime 897412
- itsplit 1
- acceleration/energy drift too large 2.81204518953327
- 10.7801647430719 split increased to 2 itime 897898
- itsplit 1
- acceleration/energy drift too large 6.00422851541804
- 18.6321947426595 split increased to 2 itime 898369
- itsplit 1
- acceleration/energy drift too large 6.13140200018052
- 10.2266616808305 split increased to 2 itime 899966
- itsplit 1
-Velocities reset to random values, time 179999.80
- REMD synchro at 900000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 373.199218750000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.38889 18
-ACC 2 260.00000 0.27778 18
-ACC 3 270.00000 0.61111 18
-ACC 4 280.00000 0.66667 18
-ACC 5 290.00000 0.77778 18
-ACC 6 300.00000 0.72222 18
-ACC 7 310.00000 0.66667 18
-ACC 8 320.00000 0.61111 18
-ACC 9 330.00000 0.72222 18
-ACC 10 340.00000 0.55556 18
-ACC 11 350.00000 0.77778 18
-ACC 12 360.00000 0.88889 18
-ACC 13 370.00000 0.72222 18
-ACC 14 380.00000 1.00000 18
-ACC 15 390.00000 0.88889 18
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 4.93437115929913
- 15.0101778190027 split increased to 2 itime 901458
- itsplit 1
- acceleration/energy drift too large 6.23402609252654
- 14.4562536827666 split increased to 2 itime 902306
- itsplit 1
- acceleration/energy drift too large 2.99968056491140
- 20.4446159912064 split increased to 2 itime 902468
- itsplit 1
- acceleration/energy drift too large 3.58446877753617
- 10.2761800414219 split increased to 2 itime 904271
- itsplit 1
- acceleration/energy drift too large 4.00651805994318
- 22.1471642208457 split increased to 2 itime 906132
- itsplit 1
- acceleration/energy drift too large 4.85938913669745
- 14.5226291007124 split increased to 2 itime 906133
- itsplit 1
- acceleration/energy drift too large 4.80027462530083
- 16.3990832941431 split increased to 2 itime 906140
- itsplit 1
- acceleration/energy drift too large 4.29442321794351
- 17.7722159592652 split increased to 2 itime 906286
- itsplit 1
- acceleration/energy drift too large 3.08903550090499
- 12.5731053522371 split increased to 2 itime 906287
- itsplit 1
- acceleration/energy drift too large 6.80185232783696
- 27.1935372158233 split increased to 2 itime 907678
- itsplit 1
- acceleration/energy drift too large 3.87821223950876
- 22.7963857622274 split increased to 2 itime 908163
- itsplit 1
- acceleration/energy drift too large 3.83402775545744
- 11.3250287229579 split increased to 2 itime 908164
- itsplit 1
- acceleration/energy drift too large 3.35094012711318
- 16.4693126884373 split increased to 2 itime 908232
- itsplit 1
- acceleration/energy drift too large 6.30726425217768
- 19.7459594678826 split increased to 2 itime 908549
- itsplit 1
- acceleration/energy drift too large 5.07988741659012
- 17.6543755976998 split increased to 2 itime 908770
- itsplit 1
- acceleration/energy drift too large 2.30347111871892
- 10.3511918379433 split increased to 2 itime 909562
- itsplit 1
- acceleration/energy drift too large 4.22646771764469
- 20.1576902483019 split increased to 2 itime 909591
- itsplit 1
- acceleration/energy drift too large 5.47939704292618
- 22.8704872452274 split increased to 2 itime 909731
- itsplit 1
-Velocities reset to random values, time 181999.80
- acceleration/energy drift too large 5.09467054175795
- 26.3969122856032 split increased to 2 itime 910687
- itsplit 1
- acceleration/energy drift too large 5.67033361430972
- 25.6818534970529 split increased to 2 itime 910770
- itsplit 1
- acceleration/energy drift too large 4.99579558348459
- 24.0473705823683 split increased to 2 itime 910798
- itsplit 1
- acceleration/energy drift too large 3.86536720461861
- 21.5771872582344 split increased to 2 itime 913346
- itsplit 1
- acceleration/energy drift too large 3.44077645781660
- 10.2419034181596 split increased to 2 itime 913372
- itsplit 1
- acceleration/energy drift too large 5.28482377800547
- 32.3645650565124 split increased to 2 itime 913588
- itsplit 1
- acceleration/energy drift too large 13.4909664207648
- 69.4081346804915 split increased to 2 itime 915749
- itsplit 1
- acceleration/energy drift too large 12.1372326604667
- 65.6913078401244 split increased to 2 itime 916042
- itsplit 1
- acceleration/energy drift too large 4.40131450822704
- 22.1495751135271 split increased to 2 itime 916232
- itsplit 1
- acceleration/energy drift too large 10.2989448147296
- 51.9670279406022 split increased to 2 itime 917267
- itsplit 1
- acceleration/energy drift too large 3.88462128949334
- 12.4411002466979 split increased to 2 itime 917627
- itsplit 1
- acceleration/energy drift too large 5.31411568143583
- 15.7333203477963 split increased to 2 itime 917720
- itsplit 1
- acceleration/energy drift too large 3.66157513459153
- 12.5476649583374 split increased to 2 itime 917968
- itsplit 1
- acceleration/energy drift too large 5.70706498520026
- 16.5581569994549 split increased to 2 itime 918387
- itsplit 1
-Velocities reset to random values, time 183999.80
- acceleration/energy drift too large 5.56429193417560
- 29.3175208962556 split increased to 2 itime 920148
- itsplit 1
- acceleration/energy drift too large 6.64284676109226
- 40.1256986281886 split increased to 2 itime 920893
- itsplit 1
- acceleration/energy drift too large 4.38787227250577
- 21.6276639104141 split increased to 2 itime 921366
- itsplit 1
- acceleration/energy drift too large 3.19740832964449
- 10.1014459500854 split increased to 2 itime 921375
- itsplit 1
- acceleration/energy drift too large 7.38527854588811
- 29.6312062575902 split increased to 2 itime 921552
- itsplit 1
- acceleration/energy drift too large 0.438305168966215
- 10.5232281253846 split increased to 2 itime 921553
- itsplit 1
- acceleration/energy drift too large 1.58109993029180
- 14.7565363565881 split increased to 2 itime 921769
- itsplit 1
- acceleration/energy drift too large 5.67760329803003
- 22.2165147218619 split increased to 2 itime 922374
- itsplit 1
- acceleration/energy drift too large 12.2130329960643
- 70.1010473279690 split increased to 2 itime 922481
- itsplit 1
- acceleration/energy drift too large 8.60481415122008
- 31.1592249184065 split increased to 2 itime 923609
- itsplit 1
- acceleration/energy drift too large 8.23813611453226
- 32.1689412432831 split increased to 2 itime 923896
- itsplit 1
- acceleration/energy drift too large 1.06703222250487
- 13.4953480246859 split increased to 2 itime 923897
- itsplit 1
- acceleration/energy drift too large 4.12304869493284
- 15.3307047070699 split increased to 2 itime 924596
- itsplit 1
- acceleration/energy drift too large 9.22935151192767
- 47.5203519308285 split increased to 2 itime 925930
- itsplit 1
- acceleration/energy drift too large 4.29060269682502
- 21.6584126945005 split increased to 2 itime 926384
- itsplit 1
- acceleration/energy drift too large 3.72724613327602
- 11.7006581107728 split increased to 2 itime 926784
- itsplit 1
- acceleration/energy drift too large 9.90482414129620
- 32.5056758649788 split increased to 2 itime 927004
- itsplit 1
- acceleration/energy drift too large 4.68488846071996
- 19.5894347673683 split increased to 2 itime 927131
- itsplit 1
- acceleration/energy drift too large 5.79449162997045
- 15.0490214221326 split increased to 2 itime 927860
- itsplit 1
- acceleration/energy drift too large 3.80198701355842
- 14.4179139400938 split increased to 2 itime 927922
- itsplit 1
- acceleration/energy drift too large 5.33716600225005
- 10.5087033948092 split increased to 2 itime 927964
- itsplit 1
- acceleration/energy drift too large 4.71105565978845
- 15.7922639658713 split increased to 2 itime 928961
- itsplit 1
- acceleration/energy drift too large 6.08600055206621
- 21.4112799856860 split increased to 2 itime 929176
- itsplit 1
-Velocities reset to random values, time 185999.80
- acceleration/energy drift too large 4.47317438085271
- 13.9918727493533 split increased to 2 itime 930716
- itsplit 1
- acceleration/energy drift too large 7.61542398160146
- 20.9377285698323 split increased to 2 itime 930936
- itsplit 1
- acceleration/energy drift too large 5.84231354053295
- 11.9979614683458 split increased to 2 itime 931112
- itsplit 1
- acceleration/energy drift too large 5.14036544416182
- 13.2956735478108 split increased to 2 itime 931812
- itsplit 1
- acceleration/energy drift too large 12.4085325018450
- 72.9235885011681 split increased to 2 itime 931956
- itsplit 1
- acceleration/energy drift too large 4.25445784132679
- 19.7286268432905 split increased to 2 itime 931988
- itsplit 1
- acceleration/energy drift too large 9.30921243877480
- 40.2095483022950 split increased to 2 itime 932199
- itsplit 1
- acceleration/energy drift too large 7.35008464542795
- 21.7813388810560 split increased to 2 itime 932200
- itsplit 1
- acceleration/energy drift too large 1.48243780969227
- 10.6102583561273 split increased to 2 itime 932201
- itsplit 1
- acceleration/energy drift too large 4.25633512692957
- 12.1440705603712 split increased to 2 itime 933754
- itsplit 1
- acceleration/energy drift too large 8.99919094893868
- 36.5826445520266 split increased to 2 itime 933767
- itsplit 1
- acceleration/energy drift too large 4.68498523088640
- 21.4274055628450 split increased to 2 itime 934373
- itsplit 1
- acceleration/energy drift too large 3.72150962358112
- 14.6551097639788 split increased to 2 itime 935499
- itsplit 1
- acceleration/energy drift too large 2.96165562232275
- 12.8539171781291 split increased to 2 itime 935923
- itsplit 1
- acceleration/energy drift too large 3.03855160784851
- 12.5300022063457 split increased to 2 itime 937073
- itsplit 1
- acceleration/energy drift too large 7.60834068261137
- 19.2801094092748 split increased to 2 itime 937329
- itsplit 1
- acceleration/energy drift too large 3.91825253642270
- 10.5284529658647 split increased to 2 itime 937379
- itsplit 1
- acceleration/energy drift too large 12.8377656694859
- 66.2483337549252 split increased to 2 itime 939014
- itsplit 1
- acceleration/energy drift too large 5.68191649703531
- 30.6533963098847 split increased to 2 itime 939506
- itsplit 1
-Velocities reset to random values, time 187999.80
- acceleration/energy drift too large 5.24740822173693
- 25.0947241812972 split increased to 2 itime 940152
- itsplit 1
- acceleration/energy drift too large 4.48255840922835
- 18.0958424953358 split increased to 2 itime 941590
- itsplit 1
- acceleration/energy drift too large 3.82879880331392
- 15.8016757913401 split increased to 2 itime 942863
- itsplit 1
- acceleration/energy drift too large 5.43918886244314
- 27.8890555309109 split increased to 2 itime 943738
- itsplit 1
- acceleration/energy drift too large 4.19823988057940
- 14.1900815764153 split increased to 2 itime 944063
- itsplit 1
- acceleration/energy drift too large 3.10258815927535
- 10.8904351399417 split increased to 2 itime 945234
- itsplit 1
- acceleration/energy drift too large 1.95775952733817
- 11.5335341263733 split increased to 2 itime 946027
- itsplit 1
- acceleration/energy drift too large 7.69451164938157
- 32.3971720271101 split increased to 2 itime 946129
- itsplit 1
- acceleration/energy drift too large 3.78812930180239
- 13.0566190076797 split increased to 2 itime 946137
- itsplit 1
- acceleration/energy drift too large 3.34611334403611
- 11.0468787276732 split increased to 2 itime 946168
- itsplit 1
- acceleration/energy drift too large 6.02605362164031
- 12.0312683397919 split increased to 2 itime 946722
- itsplit 1
- acceleration/energy drift too large 6.01642971241327
- 12.9319001467940 split increased to 2 itime 946801
- itsplit 1
- acceleration/energy drift too large 5.04887898131533
- 10.1685634966359 split increased to 2 itime 947009
- itsplit 1
- acceleration/energy drift too large 5.16001033979912
- 14.4744643571712 split increased to 2 itime 947612
- itsplit 1
- acceleration/energy drift too large 4.07991984644002
- 23.3995076657738 split increased to 2 itime 947620
- itsplit 1
- acceleration/energy drift too large 4.11639392149935
- 12.9072302676626 split increased to 2 itime 948104
- itsplit 1
- acceleration/energy drift too large 3.04719165085300
- 13.1226507930868 split increased to 2 itime 948317
- itsplit 1
- acceleration/energy drift too large 5.09789646580244
- 10.0500170251243 split increased to 2 itime 948393
- itsplit 1
- acceleration/energy drift too large 5.45734651817151
- 15.8517923503394 split increased to 2 itime 949390
- itsplit 1
- acceleration/energy drift too large 11.4665036224663
- 62.6447240694330 split increased to 2 itime 949453
- itsplit 1
- acceleration/energy drift too large 4.08603411271666
- 11.2556477421009 split increased to 2 itime 949465
- itsplit 1
-Velocities reset to random values, time 189999.80
- acceleration/energy drift too large 5.85287446296466
- 14.9991102514819 split increased to 2 itime 950305
- itsplit 1
- acceleration/energy drift too large 3.71477119655034
- 16.3182533353808 split increased to 2 itime 950339
- itsplit 1
- acceleration/energy drift too large 2.83743387635930
- 16.8383827088342 split increased to 2 itime 951329
- itsplit 1
- acceleration/energy drift too large 3.90670326374004
- 15.3220640230232 split increased to 2 itime 953690
- itsplit 1
- acceleration/energy drift too large 2.62861239174918
- 10.7410202238117 split increased to 2 itime 954006
- itsplit 1
- acceleration/energy drift too large 8.86715714960890
- 32.9070869824575 split increased to 2 itime 954055
- itsplit 1
- acceleration/energy drift too large 7.22473560415109
- 28.6103141790460 split increased to 2 itime 954440
- itsplit 1
- acceleration/energy drift too large 5.30416133201391
- 11.4141641246531 split increased to 2 itime 954673
- itsplit 1
- acceleration/energy drift too large 5.94109047559299
- 20.8563622923526 split increased to 2 itime 956224
- itsplit 1
- acceleration/energy drift too large 10.6676691962792
- 54.2823662230696 split increased to 2 itime 956372
- itsplit 1
- acceleration/energy drift too large 3.11409700438409
- 11.9370765376507 split increased to 2 itime 956373
- itsplit 1
- acceleration/energy drift too large 9.99337950790110
- 50.6344725381340 split increased to 2 itime 957377
- itsplit 1
- acceleration/energy drift too large 8.76686080597280
- 33.1394526880058 split increased to 2 itime 957624
- itsplit 1
- acceleration/energy drift too large 4.83868928694961
- 15.2407387496088 split increased to 2 itime 959250
- itsplit 1
-Velocities reset to random values, time 191999.80
- acceleration/energy drift too large 6.42933846314199
- 10.8511750843030 split increased to 2 itime 960109
- itsplit 1
- acceleration/energy drift too large 3.75593246380607
- 11.3652767625915 split increased to 2 itime 961040
- itsplit 1
- acceleration/energy drift too large 4.06342056085148
- 13.0522576387192 split increased to 2 itime 961573
- itsplit 1
- acceleration/energy drift too large 1.89710333313758
- 13.1122808625410 split increased to 2 itime 963062
- itsplit 1
- acceleration/energy drift too large 4.23920866831200
- 11.4845842268528 split increased to 2 itime 963422
- itsplit 1
- acceleration/energy drift too large 5.35973488462845
- 24.8876589245069 split increased to 2 itime 964362
- itsplit 1
- acceleration/energy drift too large 14.6799926241109
- 91.7903279572226 split increased to 2 itime 964694
- itsplit 1
- acceleration/energy drift too large 5.85462317938537
- 24.4728598938659 split increased to 2 itime 966087
- itsplit 1
- acceleration/energy drift too large 6.67269614419787
- 23.6469460395627 split increased to 2 itime 966156
- itsplit 1
- acceleration/energy drift too large 4.52312566278489
- 13.0889079479931 split increased to 2 itime 966325
- itsplit 1
- acceleration/energy drift too large 5.47356410412379
- 18.2121923372165 split increased to 2 itime 969072
- itsplit 1
- acceleration/energy drift too large 6.46212752820196
- 21.4560259385226 split increased to 2 itime 969115
- itsplit 1
-Velocities reset to random values, time 193999.80
- acceleration/energy drift too large 7.59783226207096
- 20.3838446732889 split increased to 2 itime 970164
- itsplit 1
- acceleration/energy drift too large 7.68605738823907
- 25.7785069050754 split increased to 2 itime 971406
- itsplit 1
- acceleration/energy drift too large 3.34888668030859
- 20.1752881212538 split increased to 2 itime 972465
- itsplit 1
- acceleration/energy drift too large 3.56399452097903
- 12.8160196910087 split increased to 2 itime 972736
- itsplit 1
- acceleration/energy drift too large 4.82836545198027
- 13.2089217090868 split increased to 2 itime 972779
- itsplit 1
- acceleration/energy drift too large 5.97141397664501
- 15.1370584478844 split increased to 2 itime 976108
- itsplit 1
- acceleration/energy drift too large 10.5923629945406
- 71.9190696934368 split increased to 2 itime 978542
- itsplit 1
- acceleration/energy drift too large 5.88501413398793
- 13.5630053549221 split increased to 2 itime 978603
- itsplit 1
- acceleration/energy drift too large 4.63888612685780
- 13.1342235544612 split increased to 2 itime 979238
- itsplit 1
-Velocities reset to random values, time 195999.80
- acceleration/energy drift too large 6.60743137668364
- 16.6153955908116 split increased to 2 itime 980986
- itsplit 1
- acceleration/energy drift too large 7.92518090623341
- 30.3280729314424 split increased to 2 itime 981068
- itsplit 1
- acceleration/energy drift too large 4.94810485676927
- 11.0035827892719 split increased to 2 itime 981132
- itsplit 1
- acceleration/energy drift too large 8.33704383212318
- 26.4873381265814 split increased to 2 itime 981351
- itsplit 1
- acceleration/energy drift too large 2.45411157116396
- 14.4319185810067 split increased to 2 itime 981392
- itsplit 1
- acceleration/energy drift too large 5.06038857354386
- 18.0610226812088 split increased to 2 itime 981581
- itsplit 1
- acceleration/energy drift too large 5.31079782616808
- 19.5726040559181 split increased to 2 itime 983607
- itsplit 1
- acceleration/energy drift too large 5.12211749847086
- 31.0571937142762 split increased to 2 itime 983656
- itsplit 1
- acceleration/energy drift too large 3.46727590646042
- 10.4410338698411 split increased to 2 itime 983719
- itsplit 1
- acceleration/energy drift too large 5.15745027275192
- 14.3517863433870 split increased to 2 itime 984132
- itsplit 1
- acceleration/energy drift too large 5.60382704448450
- 33.8135120505602 split increased to 2 itime 984205
- itsplit 1
- acceleration/energy drift too large 10.7354551007698
- 41.0754013691474 split increased to 2 itime 984760
- itsplit 1
- acceleration/energy drift too large 4.13227015195393
- 13.2763627139170 split increased to 2 itime 986890
- itsplit 1
- acceleration/energy drift too large 5.24773554968488
- 20.4821532794208 split increased to 2 itime 987203
- itsplit 1
- acceleration/energy drift too large 2.72906214504816
- 13.2112571800807 split increased to 2 itime 987553
- itsplit 1
- acceleration/energy drift too large 6.78875247695467
- 10.8197900661571 split increased to 2 itime 987865
- itsplit 1
- acceleration/energy drift too large 3.08908612570232
- 17.0662214989227 split increased to 2 itime 988663
- itsplit 1
- acceleration/energy drift too large 2.12819697520283
- 10.9914915667223 split increased to 2 itime 988970
- itsplit 1
-Velocities reset to random values, time 197999.80
- acceleration/energy drift too large 5.31336084563101
- 20.1247269319571 split increased to 2 itime 993048
- itsplit 1
- acceleration/energy drift too large 4.01904876552316
- 15.3342747479772 split increased to 2 itime 994096
- itsplit 1
- acceleration/energy drift too large 8.31183759775714
- 33.8268155226665 split increased to 2 itime 994111
- itsplit 1
- acceleration/energy drift too large 6.01317140278755
- 10.7920252565202 split increased to 2 itime 995266
- itsplit 1
- acceleration/energy drift too large 5.12941728574690
- 11.8982786194202 split increased to 2 itime 995668
- itsplit 1
- acceleration/energy drift too large 5.57555697467394
- 19.4554076874888 split increased to 2 itime 995915
- itsplit 1
- acceleration/energy drift too large 3.63926980681538
- 10.4007927953560 split increased to 2 itime 996505
- itsplit 1
- acceleration/energy drift too large 2.74788309447201
- 11.3400041220690 split increased to 2 itime 996905
- itsplit 1
- acceleration/energy drift too large 7.53816938717903
- 12.3424458674330 split increased to 2 itime 997275
- itsplit 1
- acceleration/energy drift too large 5.59712098102105
- 14.9258324621881 split increased to 2 itime 999687
- itsplit 1
- acceleration/energy drift too large 13.7419429546435
- 88.2455049087783 split increased to 2 itime 999918
- itsplit 1
-Velocities reset to random values, time 199999.80
- REMD synchro at 1000000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- writing restart at the end of run
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 7.81250E-03
- Energy & gradient evaluation: 3.73910E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.14270E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 414.292968750000 sec
projects / unres.git / blobdiff