+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1L2Y_REMD.inp
- Output file : 1L2Y_REMD.out_GB000
-
- Sidechain potential file :
- /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
- p8g-sc
- SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
- Electrostatic potential file :
- /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file :
- /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
- Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm
- Bending parameter file :
- /users/pk376/unres-git/unres/PARAM/thetaml.5parm
- Rotamer parameter file :
- /users/pk376/unres-git/unres/PARAM/scgauss.parm
- Threading database :
- /users/pk376/unres-git/unres/PARAM/patterns.cart
---------------------------------------------------------------------------------
-********************************************************************************
-United-residue force field calculation - parallel job.
-********************************************************************************
- ### LAST MODIFIED 03/28/12 23:29 by czarek
- ++++ Compile info ++++
- Version 2.5 build 302
- compiled Mon Jul 23 17:42:12 2012
- compiled by jal47@matrix.chem.cornell.edu
- OS name: Linux
- OS release: 2.6.34.9-69.fc13.x86_64
- OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
- flags:
- INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
- FC= ifort
- OPT = -g -ip -w -CB
- FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
- FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
- FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
- FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
- LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
- ARCH = LINUX
- PP = /lib/cpp -P
- object = unres.o arcos.o cartprint.o chainbuild...
- GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
- GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
- E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
- E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
- ++++ End of compile info ++++
-
-Potential is GB , exponents are 6 12
-
-Disulfide bridge parameters:
-S-S bridge energy: -5.50
-d0cm: 3.78 akcm: 15.10
-akth: 11.00 akct: 12.00
-v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
- MPI: node= 0 iseed(4)= 0 0 -46
- -45086
- ran_num 6.422640197456531E-013
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 960.0
- RESCALE_MODE 2
-Library routine used to diagonalize matrices.
-
-=========================== Parameters of the MD run ===========================
-
-The units are:
-positions: angstrom, time: 48.9 fs
-velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
-energy: kcal/mol, temperature: K
-
- Number of time steps: 1000000
- Initial time step of numerical integration: 0.20000 natural units
- 9.78000 fs
-A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
-Short-range force cutoff 2.00 lambda 0.30
-Maximum acceleration threshold to reduce the time step/increase split number: 10.00000
-Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
- Maximum velocity threshold to reduce velocities: 20.00000
- Frequency of property output: 10000
- Frequency of coordinate output: 10000
-Berendsen bath calculation
- Temperature: 300.00000
- Coupling constant (tau): 1.00000
-Momenta will be reset at zero every 1000 steps
-Velocities will be reset at random every 10000 steps
-
-============================== End of MD run setup =============================
-
- REMD setup
- NREP= 16
- NSTEX= 100000
- SYNC= T
- NSYN= 100000
- TRAJCACHE= 1
- tlist 250.000000000000 260.000000000000 270.000000000000
- 280.000000000000 290.000000000000 300.000000000000
- 310.000000000000 320.000000000000 330.000000000000
- 340.000000000000 350.000000000000 360.000000000000
- 370.000000000000 380.000000000000 390.000000000000
- 400.000000000000
- mlist 1 1 1 1 1 1
- 1 1 1 1 1 1
- 1 1 1 1
- Total number of replicas 16
-
-============================== End of REMD run setup =============================
-
-
-Energy-term weights (unscaled):
-
-WSCC= 1.352790 (SC-SC)
-WSCP= 1.593040 (SC-p)
-WELEC= 0.715340 (p-p electr)
-WVDWPP= 0.113710 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.138730 (bending)
-WSCLOC= 0.162580 (SC local)
-WTOR= 1.985990 (torsional)
-WTORD= 1.570690 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.160360 (multi-body 3-rd order)
-WCORR4= 0.428870 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlation)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
-
-Hydrogen-bonding correlation between contact pairs of peptide groups
-
-Scaling factor of 1,4 SC-p interactions: 0.400
-General scaling factor of SC-p interactions: 1.000
-
-Energy-term weights (scaled):
-
-WSCC= 1.352790 (SC-SC)
-WSCP= 1.593040 (SC-p)
-WELEC= 0.715340 (p-p electr)
-WVDWPP= 0.113710 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 1.138730 (bending)
-WSCLOC= 0.162580 (SC local)
-WTOR= 1.985990 (torsional)
-WTORD= 1.570690 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 0.160360 (multi-body 3-rd order)
-WCORR4= 0.428870 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlatkion)
-WTURN3= 1.687220 (turns, 3rd order)
-WTURN4= 0.662300 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
- Reference temperature for weights calculation: 300.000000000000
- Parameters of the SS-bond potential:
- D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
- 11.0000000000000 AKCT 12.0000000000000
- V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
- 13.7000000000000
- EBR -5.50000000000000
-PDB data will be read from file ../../../../1L2Y.pdb
- Nres: 21
-Backbone and SC coordinates as read from the PDB
- 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
- 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
- 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
- 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
- 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
- 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
- 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
- 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
- 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
- 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
- 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
- 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
- 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
- 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
- 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
- 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
- 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
- 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
- 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
- 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
- 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
- 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
-nsup= 20 nstart_sup= 2
- ITEL
- 1 21 0
- 2 14 1
- 3 5 1
- 4 8 1
- 5 4 1
- 6 13 1
- 7 7 1
- 8 5 1
- 9 19 1
- 10 16 1
- 11 10 1
- 12 10 2
- 13 20 1
- 14 12 1
- 15 12 1
- 16 10 1
- 17 18 2
- 18 20 2
- 19 20 2
- 20 20 1
- 21 12 0
- ns= 0 iss:
-Boundaries in phi angle sampling:
-D 1 -180.0 180.0
-ASN 2 -180.0 180.0
-LEU 3 -180.0 180.0
-TYR 4 -180.0 180.0
-ILE 5 -180.0 180.0
-GLN 6 -180.0 180.0
-TRP 7 -180.0 180.0
-LEU 8 -180.0 180.0
-LYS 9 -180.0 180.0
-ASP 10 -180.0 180.0
-GLY 11 -180.0 180.0
-GLY 12 -180.0 180.0
-PRO 13 -180.0 180.0
-SER 14 -180.0 180.0
-SER 15 -180.0 180.0
-GLY 16 -180.0 180.0
-ARG 17 -180.0 180.0
-PRO 18 -180.0 180.0
-PRO 19 -180.0 180.0
-PRO 20 -180.0 180.0
-SER 21 -180.0 180.0
-D 22 -180.0 180.0
-nsup= 20
- nsup= 20 nstart_sup= 2 nstart_seq= 2
- NZ_START= 2 NZ_END= 21
- IZ_SC= 0
- Contact order: 0.308441558441558
- Shifting contacts: 2 2
- 1 ILE 5 ASN 2
- 2 TRP 7 TYR 4
- 3 LEU 8 TYR 4
- 4 LEU 8 ILE 5
- 5 LYS 9 GLN 6
- 6 GLY 12 TRP 7
- 7 GLY 12 LEU 8
- 8 SER 14 GLY 11
- 9 SER 15 ASP 10
- 10 SER 15 GLY 11
- 11 PRO 19 TRP 7
- 12 PRO 20 LEU 3
- 13 PRO 20 TYR 4
- 14 PRO 20 TRP 7
- j 2 k 3
-+dist.constr 1 2 3 3.88 3.70E-02
- j 2 k 4
-+dist.constr 2 2 4 5.58 2.68E-02
- j 2 k 5
-+dist.constr 3 2 5 5.04 3.01E-02
- j 2 k 6
-+dist.constr 4 2 6 6.32 2.25E-02
- j 2 k 7
-+dist.constr 5 2 7 8.77 1.07E-02
- j 2 k 8
-+dist.constr 6 2 8 9.91 7.02E-03
- j 2 k 9
-+dist.constr 7 2 9 10.61 5.25E-03
- j 2 k 10
-+dist.constr 8 2 10 12.89 1.80E-03
- j 3 k 4
-+dist.constr 9 3 4 3.86 3.71E-02
- j 3 k 5
-+dist.constr 10 3 5 5.48 2.74E-02
- j 3 k 6
-+dist.constr 11 3 6 5.24 2.89E-02
- j 3 k 7
-+dist.constr 12 3 7 6.43 2.19E-02
- j 3 k 8
-+dist.constr 13 3 8 8.85 1.04E-02
- j 3 k 9
-+dist.constr 14 3 9 10.21 6.21E-03
- j 3 k 10
-+dist.constr 15 3 10 11.39 3.74E-03
- j 4 k 5
-+dist.constr 16 4 5 3.87 3.70E-02
- j 4 k 6
-+dist.constr 17 4 6 5.41 2.78E-02
- j 4 k 7
-+dist.constr 18 4 7 4.91 3.09E-02
- j 4 k 8
-+dist.constr 19 4 8 6.11 2.37E-02
- j 4 k 9
-+dist.constr 20 4 9 8.65 1.12E-02
- j 4 k 10
-+dist.constr 21 4 10 10.11 6.47E-03
- j 5 k 6
-+dist.constr 22 5 6 3.85 3.72E-02
- j 5 k 7
-+dist.constr 23 5 7 5.39 2.80E-02
- j 5 k 8
-+dist.constr 24 5 8 5.08 2.99E-02
- j 5 k 9
-+dist.constr 25 5 9 6.11 2.37E-02
- j 5 k 10
-+dist.constr 26 5 10 8.79 1.07E-02
- j 6 k 7
-+dist.constr 27 6 7 3.87 3.71E-02
- j 6 k 8
-+dist.constr 28 6 8 5.61 2.67E-02
- j 6 k 9
-+dist.constr 29 6 9 5.36 2.82E-02
- j 6 k 10
-+dist.constr 30 6 10 6.73 2.02E-02
- j 7 k 8
-+dist.constr 31 7 8 3.86 3.71E-02
- j 7 k 9
-+dist.constr 32 7 9 5.70 2.61E-02
- j 7 k 10
-+dist.constr 33 7 10 5.59 2.68E-02
- j 8 k 9
-+dist.constr 34 8 9 3.88 3.70E-02
- j 8 k 10
-+dist.constr 35 8 10 5.38 2.80E-02
- j 9 k 10
-+dist.constr 36 9 10 3.86 3.71E-02
-+dist.constr 1 2 3 3.88 0.00 0 0.0
-+dist.constr 2 2 4 5.58 0.00 0 0.0
-+dist.constr 3 2 5 5.04 0.00 0 0.0
-+dist.constr 4 2 6 6.32 0.00 0 0.0
-+dist.constr 5 2 7 8.77 0.00 0 0.0
-+dist.constr 6 2 8 9.91 0.00 0 0.0
-+dist.constr 7 2 9 10.61 0.00 0 0.0
-+dist.constr 8 2 10 12.89 0.00 0 0.0
-+dist.constr 9 3 4 3.86 0.00 0 0.0
-+dist.constr 10 3 5 5.48 0.00 0 0.0
-+dist.constr 11 3 6 5.24 0.00 0 0.0
-+dist.constr 12 3 7 6.43 0.00 0 0.0
-+dist.constr 13 3 8 8.85 0.00 0 0.0
-+dist.constr 14 3 9 10.21 0.00 0 0.0
-+dist.constr 15 3 10 11.39 0.00 0 0.0
-+dist.constr 16 4 5 3.87 0.00 0 0.0
-+dist.constr 17 4 6 5.41 0.00 0 0.0
-+dist.constr 18 4 7 4.91 0.00 0 0.0
-+dist.constr 19 4 8 6.11 0.00 0 0.0
-+dist.constr 20 4 9 8.65 0.00 0 0.0
-+dist.constr 21 4 10 10.11 0.00 0 0.0
-+dist.constr 22 5 6 3.85 0.00 0 0.0
-+dist.constr 23 5 7 5.39 0.00 0 0.0
-+dist.constr 24 5 8 5.08 0.00 0 0.0
-+dist.constr 25 5 9 6.11 0.00 0 0.0
-+dist.constr 26 5 10 8.79 0.00 0 0.0
-+dist.constr 27 6 7 3.87 0.00 0 0.0
-+dist.constr 28 6 8 5.61 0.00 0 0.0
-+dist.constr 29 6 9 5.36 0.00 0 0.0
-+dist.constr 30 6 10 6.73 0.00 0 0.0
-+dist.constr 31 7 8 3.86 0.00 0 0.0
-+dist.constr 32 7 9 5.70 0.00 0 0.0
-+dist.constr 33 7 10 5.59 0.00 0 0.0
-+dist.constr 34 8 9 3.88 0.00 0 0.0
-+dist.constr 35 8 10 5.38 0.00 0 0.0
-+dist.constr 36 9 10 3.86 0.00 0 0.0
-
-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 3.861 0.000 0.000 1.977 94.624 -178.093
-LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
-TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
-ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
-GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
-TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
-LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
-LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
-ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
-GLY 11 3.891 89.908 56.679 0.000 0.000 0.000
-GLY 12 3.864 100.181 -87.304 0.000 0.000 0.000
-PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
-SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
-SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
-GLY 16 3.866 101.784 70.140 0.000 0.000 0.000
-ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
-PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
-PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
-PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
-SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
-D 22 3.858 114.201 180.000 0.000 0.000 0.000
-
-
-********************************************************************************
- Processor 0: end reading molecular data.
-********************************************************************************
-
-
-The following 36 distance constraints have been imposed
- 1 2 3 0 3.87640 0.00000 0.03702
- 2 2 4 0 5.57666 0.00000 0.02684
- 3 2 5 0 5.03889 0.00000 0.03009
- 4 2 6 0 6.31641 0.00000 0.02251
- 5 2 7 0 8.76681 0.00000 0.01075
- 6 2 8 0 9.90813 0.00000 0.00702
- 7 2 9 0 10.61482 0.00000 0.00525
- 8 2 10 0 12.89033 0.00000 0.00180
- 9 3 4 0 3.86050 0.00000 0.03711
- 10 3 5 0 5.48434 0.00000 0.02740
- 11 3 6 0 5.23878 0.00000 0.02888
- 12 3 7 0 6.42590 0.00000 0.02189
- 13 3 8 0 8.85122 0.00000 0.01043
- 14 3 9 0 10.21149 0.00000 0.00621
- 15 3 10 0 11.38863 0.00000 0.00374
- 16 4 5 0 3.87147 0.00000 0.03705
- 17 4 6 0 5.41330 0.00000 0.02783
- 18 4 7 0 4.90831 0.00000 0.03088
- 19 4 8 0 6.10832 0.00000 0.02371
- 20 4 9 0 8.64580 0.00000 0.01121
- 21 4 10 0 10.11108 0.00000 0.00647
- 22 5 6 0 3.84558 0.00000 0.03720
- 23 5 7 0 5.38909 0.00000 0.02797
- 24 5 8 0 5.07567 0.00000 0.02987
- 25 5 9 0 6.11071 0.00000 0.02369
- 26 5 10 0 8.79273 0.00000 0.01065
- 27 6 7 0 3.86660 0.00000 0.03708
- 28 6 8 0 5.60509 0.00000 0.02667
- 29 6 9 0 5.35795 0.00000 0.02816
- 30 6 10 0 6.72791 0.00000 0.02022
- 31 7 8 0 3.85852 0.00000 0.03712
- 32 7 9 0 5.69883 0.00000 0.02611
- 33 7 10 0 5.58812 0.00000 0.02678
- 34 8 9 0 3.88180 0.00000 0.03699
- 35 8 10 0 5.37698 0.00000 0.02804
- 36 9 10 0 3.86099 0.00000 0.03711
-Replica exchange molecular dynamics (REMD) calculation.
-
-********************************************************************************
-
- Calling chainbuild
- Calling REMD
- MREMD 16 time before 1.171875000000000E-002
- NREP= 16
- i2rep 1 2 3 4 5 6 7 8 9 10
- 11 12 13 14 15 16
- i2set 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1
- i,j,il,il1,i_index(i,j,il,il1)
-ifirst 1
- nupa 1: 2
-ndowna 1:
- nupa 2: 3
-ndowna 2: 1
- nupa 3: 4
-ndowna 3: 2
- nupa 4: 5
-ndowna 4: 3
- nupa 5: 6
-ndowna 5: 4
- nupa 6: 7
-ndowna 6: 5
- nupa 7: 8
-ndowna 7: 6
- nupa 8: 9
-ndowna 8: 7
- nupa 9: 10
-ndowna 9: 8
- nupa 10: 11
-ndowna 10: 9
- nupa 11: 12
-ndowna 11: 10
- nupa 12: 13
-ndowna 12: 11
- nupa 13: 14
-ndowna 13: 12
- nupa 14: 15
-ndowna 14: 13
- nupa 15: 16
-ndowna 15: 14
- nupa 16:
-ndowna 16: 15
- REMD Temperature: 250.00000
-====================MD calculation start====================
- Initial velocities randomly generated
- Initial velocities
- 0 0.02069 0.05735 -0.16550 0.00000 0.00000 0.00000
- 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 -0.32876 -0.20726 -0.00156 -0.06303 -0.02233 0.22619
- 3 0.25246 0.18847 0.12917 0.23917 0.13789 0.08528
- 4 0.09890 -0.10900 0.13430 0.09430 -0.08759 0.02991
- 5 0.05293 -0.08192 0.07599 0.03541 0.02418 -0.13426
- 6 0.01106 0.15012 -0.13429 -0.01486 0.10588 -0.15072
- 7 -0.00922 -0.05032 0.03343 -0.17306 0.05869 0.04136
- 8 -0.01642 0.12268 -0.04117 0.02116 0.09728 0.03398
- 9 -0.24153 -0.01761 0.08700 -0.20570 -0.15587 -0.04194
- 10 0.12837 -0.05524 -0.16763 0.18636 -0.14195 -0.15819
- 11 -0.12912 0.12012 -0.00669 0.00000 0.00000 0.00000
- 12 0.18024 -0.22147 0.01606 0.00000 0.00000 0.00000
- 13 -0.13972 0.25567 0.06619 0.05987 0.13532 0.09181
- 14 0.10136 -0.29158 0.14318 -0.02692 -0.08844 0.04927
- 15 0.13268 0.09441 -0.21684 -0.12710 0.07259 0.06988
- 16 -0.10926 0.13472 0.13695 0.00000 0.00000 0.00000
- 17 -0.08222 -0.14474 -0.18471 -0.07262 -0.07774 -0.09353
- 18 0.22036 0.08274 0.12819 -0.01893 0.09330 0.04480
- 19 -0.13103 -0.06596 -0.26603 -0.11327 -0.06258 -0.02718
- 20 0.26050 0.08237 0.51647 0.02143 0.14877 0.17591
- 21 0.00000 0.00000 0.00000 -0.12529 -0.05874 -0.20044
- 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- Calling the zero-angular momentum subroutine
- vcm right after adjustment:
- 2.021371575869251E-017 -1.735521049988750E-018 1.041312629993250E-017
-
-
- 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) 3.86050 0.00000 0.00000 2.55159 1.47985 0.06557
-LEU( 3) 4.01193 -3.87344 0.00000 3.96088 -4.50305 -2.10206
-TYR( 4) 7.87243 -3.87344 0.00000 10.79652 -4.89021 -1.22632
-ILE( 5) 7.89655 -1.17680 2.77774 7.76075 0.44675 2.31935
-GLN( 6) 5.70141 -3.47509 4.94285 3.60888 -3.02771 5.88565
-TRP( 7) 8.16996 -6.36206 4.22016 10.77228 -8.29798 2.61912
-LEU( 8) 11.25658 -4.20989 5.07405 12.42370 -3.38205 3.52958
-LYS( 9) 9.76612 -2.79308 8.36640 6.86736 -2.82804 9.12493
-ASP( 10) 9.49962 -6.42561 9.64741 7.69328 -7.25489 9.53489
-GLY( 11) 13.31647 -6.90493 9.06335 13.31647 -6.90493 9.06335
-GLY( 12) 13.30671 -8.01769 5.36352 13.30671 -8.01769 5.36352
-PRO( 13) 15.31165 -11.32992 5.02827 16.17763 -10.48298 4.32295
-SER( 14) 15.75414 -11.41497 8.87760 16.77305 -10.71800 9.16233
-SER( 15) 11.95328 -11.92981 9.42670 11.12717 -10.97987 9.51528
-GLY( 16) 11.45094 -15.53878 8.13618 11.45094 -15.53878 8.13618
-ARG( 17) 9.54906 -14.31220 5.00147 7.79760 -12.40573 7.22288
-PRO( 18) 10.53690 -13.94710 1.26956 9.62009 -14.99504 1.15440
-PRO( 19) 10.30439 -10.55356 -0.55592 11.52337 -10.99526 -1.06954
-PRO( 20) 6.99735 -9.68439 -2.34313 7.03150 -8.66136 -1.39345
-SER( 21) 7.20688 -9.78655 -6.20031 7.28380 -10.16020 -6.79638
-D ( 22) 3.89984 -8.91739 -7.98752 3.89984 -8.91739 -7.98752
-
-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 3.861 0.000 0.000 1.977 94.624 -178.093
-LEU 3 3.876 92.239 0.000 2.195 102.878 -79.236
-TYR 4 3.861 92.239 -180.000 3.330 163.195 -7.440
-ILE 5 3.871 90.357 45.849 1.692 144.011 -104.516
-GLN 6 3.846 89.090 55.194 2.338 170.986 -139.318
-TRP 7 3.867 88.657 49.396 3.617 123.650 -21.913
-LEU 8 3.859 93.032 48.298 2.105 151.723 -105.899
-LYS 9 3.882 94.826 46.843 2.997 106.974 -55.960
-ASP 10 3.861 87.966 59.623 1.991 153.447 -128.646
-GLY 11 3.891 89.908 56.679 0.000 180.000 180.000
-GLY 12 3.864 100.181 -87.304 0.000 180.000 180.000
-PRO 13 3.886 109.073 -127.499 1.402 101.771 -115.580
-SER 14 3.876 89.537 4.261 1.267 144.515 -129.218
-SER 15 3.875 91.815 66.108 1.262 161.047 -100.177
-GLY 16 3.866 101.784 70.140 0.000 180.000 180.000
-ARG 17 3.866 92.201 -108.949 3.411 139.846 -132.716
-PRO 18 3.878 133.225 103.824 1.397 115.610 -118.024
-PRO 19 3.860 121.502 -122.527 1.395 118.575 -122.417
-PRO 20 3.858 117.950 -90.285 1.396 118.959 -126.207
-SER 21 3.864 114.201 -108.328 0.708 128.925 -37.341
-D 22 3.858 114.201 180.000 0.000 180.000 180.000
- Potential energy and its components
-
-Virtual-chain energies:
-
-EVDW= -1.475487E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.471415E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.165378E+01 WEIGHT= 8.010569D-01 (p-p)
-EVDWPP= -3.362882E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 6.750243E+02 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.261471E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.789477E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.479510E+01 WEIGHT= 2.223965D+00 (torsional)
-ETORSD= 1.006444E+00 WEIGHT= 1.930120D+00 (double torsional)
-EHPB= 2.258117E-31 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.528803E+01 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= -4.012900E+00 WEIGHT= 1.970561D-01 (electrostatic-local)
-ETURN3= 1.829789E+01 WEIGHT= 2.073316D+00 (turns, 3rd order)
-ETURN4= 6.580750E-01 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= 6.568593E+02 (total)
-
-Initial:
- Kinetic energy 2.56370E+01
- potential energy 6.56859E+02
- total energy 6.82496E+02
-
- maximum acceleration 8.66515E+00
-
- Setup time 1.562500000000000E-002
- acceleration/energy drift too large 2.45063868111105
- 30.2648668372355 split increased to 2 itime 1
- itsplit 1
- acceleration/energy drift too large 3.55123086946814
- 23.1893572991053 split increased to 2 itime 2
- itsplit 1
- acceleration/energy drift too large 2.68873026783936
- 16.4661189396637 split increased to 2 itime 4
- itsplit 1
- acceleration/energy drift too large 4.36238477567221
- 20.2653490183299 split increased to 2 itime 5
- itsplit 1
- acceleration/energy drift too large 4.44786409431292
- 12.4814953131462 split increased to 2 itime 6
- itsplit 1
- acceleration/energy drift too large 1.45929231910999
- 11.9792186726349 split increased to 2 itime 7
- itsplit 1
- acceleration/energy drift too large 4.78653363667580
- 35.1543337895096 split increased to 2 itime 35
- itsplit 1
- acceleration/energy drift too large 3.50012196420486
- 12.4741865317294 split increased to 2 itime 124
- itsplit 1
- acceleration/energy drift too large 9.06108385774411
- 25.6307973455144 split increased to 2 itime 2598
- itsplit 1
- acceleration/energy drift too large 6.60515630890159
- 14.9369548564452 split increased to 2 itime 4487
- itsplit 1
- acceleration/energy drift too large 5.38055900978436
- 10.4195089905054 split increased to 2 itime 5834
- itsplit 1
- acceleration/energy drift too large 9.43465470992012
- 33.6963124964030 split increased to 2 itime 5884
- itsplit 1
- acceleration/energy drift too large 2.07073606807758
- 11.7590736205423 split increased to 2 itime 5885
- itsplit 1
- acceleration/energy drift too large 5.28720460296316
- 12.2922645582407 split increased to 2 itime 5982
- itsplit 1
- acceleration/energy drift too large 8.48328247712591
- 25.3495458139208 split increased to 2 itime 7356
- itsplit 1
- acceleration/energy drift too large 1.95483193831186
- 14.0322567882780 split increased to 2 itime 8168
- itsplit 1
- acceleration/energy drift too large 8.63157648015814
- 33.0046843882556 split increased to 2 itime 8458
- itsplit 1
- acceleration/energy drift too large 2.90119145151716
- 16.7487001590735 split increased to 2 itime 9138
- itsplit 1
-Velocities reset to random values, time 1999.80
- acceleration/energy drift too large 6.58197301052028
- 21.1744779154869 split increased to 2 itime 12352
- itsplit 1
- acceleration/energy drift too large 4.29237499274694
- 12.0987383192629 split increased to 2 itime 12654
- itsplit 1
- acceleration/energy drift too large 4.54118346403319
- 10.0596872771203 split increased to 2 itime 14754
- itsplit 1
- acceleration/energy drift too large 2.76981396010583
- 19.1030491890046 split increased to 2 itime 16759
- itsplit 1
- acceleration/energy drift too large 9.26054798480306
- 35.8965348642423 split increased to 2 itime 17217
- itsplit 1
- acceleration/energy drift too large 6.78140644853100
- 20.5180580916291 split increased to 2 itime 19191
- itsplit 1
-Velocities reset to random values, time 3999.80
- acceleration/energy drift too large 6.51928331143534
- 13.1196487697521 split increased to 2 itime 20127
- itsplit 1
- acceleration/energy drift too large 4.14666449802368
- 11.4147726951848 split increased to 2 itime 23140
- itsplit 1
- acceleration/energy drift too large 6.34224382667582
- 15.8066625395075 split increased to 2 itime 25255
- itsplit 1
- acceleration/energy drift too large 5.55686756155190
- 11.0570660474378 split increased to 2 itime 28027
- itsplit 1
-Velocities reset to random values, time 5999.80
- acceleration/energy drift too large 4.55831049917581
- 13.7891175233971 split increased to 2 itime 30473
- itsplit 1
- acceleration/energy drift too large 3.26682406678188
- 25.8880588807659 split increased to 2 itime 31420
- itsplit 1
- acceleration/energy drift too large 5.10782334488223
- 18.1980839007848 split increased to 2 itime 34647
- itsplit 1
- acceleration/energy drift too large 9.45122150525096
- 43.2908359649247 split increased to 2 itime 34698
- itsplit 1
- acceleration/energy drift too large 3.18166793613259
- 10.4178018095776 split increased to 2 itime 36028
- itsplit 1
-Velocities reset to random values, time 7999.80
- acceleration/energy drift too large 2.85884065291560
- 10.8818130470378 split increased to 2 itime 45605
- itsplit 1
- acceleration/energy drift too large 1.86835468064674
- 10.8073106206949 split increased to 2 itime 45937
- itsplit 1
- acceleration/energy drift too large 3.98610152003410
- 12.9623685573306 split increased to 2 itime 46042
- itsplit 1
- acceleration/energy drift too large 1.98201378363214
- 10.2041786376280 split increased to 2 itime 46077
- itsplit 1
- acceleration/energy drift too large 12.0305769701626
- 51.0795556873231 split increased to 2 itime 46301
- itsplit 1
- acceleration/energy drift too large 4.52443741463104
- 11.0156407799634 split increased to 2 itime 48016
- itsplit 1
-Velocities reset to random values, time 9999.80
- acceleration/energy drift too large 8.46591652181341
- 41.2980950567876 split increased to 2 itime 50383
- itsplit 1
- acceleration/energy drift too large 5.16603909443402
- 18.1107035658906 split increased to 2 itime 53458
- itsplit 1
- acceleration/energy drift too large 4.16513916994781
- 10.9950579237936 split increased to 2 itime 54993
- itsplit 1
- acceleration/energy drift too large 1.17191836603789
- 11.3841292078986 split increased to 2 itime 54994
- itsplit 1
- acceleration/energy drift too large 6.53208644347302
- 10.0831139576686 split increased to 2 itime 57275
- itsplit 1
- acceleration/energy drift too large 6.38908095141739
- 14.5965965531466 split increased to 2 itime 57276
- itsplit 1
- acceleration/energy drift too large 2.02710834549718
- 10.6960901510766 split increased to 2 itime 59385
- itsplit 1
- acceleration/energy drift too large 4.01051594321700
- 12.7233567378278 split increased to 2 itime 59632
- itsplit 1
- acceleration/energy drift too large 6.41506995709036
- 14.3079348463333 split increased to 2 itime 59910
- itsplit 1
-Velocities reset to random values, time 11999.80
- acceleration/energy drift too large 3.16467940373217
- 23.7016400391990 split increased to 2 itime 61862
- itsplit 1
- acceleration/energy drift too large 3.72648774559847
- 12.1806580792817 split increased to 2 itime 63094
- itsplit 1
- acceleration/energy drift too large 4.91806822648186
- 30.9786200495719 split increased to 2 itime 64693
- itsplit 1
- acceleration/energy drift too large 4.29281446835094
- 12.1444339107584 split increased to 2 itime 66730
- itsplit 1
- acceleration/energy drift too large 4.61989520889989
- 12.9095583930367 split increased to 2 itime 67488
- itsplit 1
- acceleration/energy drift too large 5.43649744666214
- 13.9249448835651 split increased to 2 itime 67934
- itsplit 1
- acceleration/energy drift too large 4.27727867757810
- 12.9808256592005 split increased to 2 itime 68568
- itsplit 1
- acceleration/energy drift too large 5.11438833240189
- 19.8322614855305 split increased to 2 itime 68609
- itsplit 1
- acceleration/energy drift too large 4.17490161604549
- 13.8606837764868 split increased to 2 itime 69264
- itsplit 1
- acceleration/energy drift too large 3.83724460451895
- 15.4115668727246 split increased to 2 itime 69940
- itsplit 1
-Velocities reset to random values, time 13999.80
- acceleration/energy drift too large 4.01685434054205
- 10.8069464783478 split increased to 2 itime 71105
- itsplit 1
- acceleration/energy drift too large 13.0626679391747
- 87.9388227824471 split increased to 2 itime 71910
- itsplit 1
- acceleration/energy drift too large 7.20000328983353
- 18.1178033475454 split increased to 2 itime 71988
- itsplit 1
- acceleration/energy drift too large 6.04958400342580
- 14.9219321071401 split increased to 2 itime 72341
- itsplit 1
- acceleration/energy drift too large 4.45889454571717
- 15.5432456970247 split increased to 2 itime 74578
- itsplit 1
- acceleration/energy drift too large 5.94353008726795
- 19.5767458089862 split increased to 2 itime 75898
- itsplit 1
- acceleration/energy drift too large 1.41468466336670
- 11.8115584305727 split increased to 2 itime 75899
- itsplit 1
- acceleration/energy drift too large 5.43126051257083
- 11.4467820493096 split increased to 2 itime 76681
- itsplit 1
- acceleration/energy drift too large 1.30412019682234
- 10.3877710905946 split increased to 2 itime 77800
- itsplit 1
-Velocities reset to random values, time 15999.80
- acceleration/energy drift too large 5.92067317044391
- 12.1554434047725 split increased to 2 itime 83484
- itsplit 1
- acceleration/energy drift too large 5.21686771258510
- 15.1491984626158 split increased to 2 itime 85810
- itsplit 1
- acceleration/energy drift too large 7.31880749879907
- 18.6681818294367 split increased to 2 itime 86296
- itsplit 1
- acceleration/energy drift too large 4.18607940482989
- 36.7218017523689 split increased to 2 itime 86458
- itsplit 1
- acceleration/energy drift too large 8.90713651382507
- 18.3163329571860 split increased to 2 itime 87179
- itsplit 1
- acceleration/energy drift too large 2.14154289965140
- 10.3495300742453 split increased to 2 itime 87883
- itsplit 1
- acceleration/energy drift too large 2.22235027611116
- 10.0797282196810 split increased to 2 itime 87967
- itsplit 1
- acceleration/energy drift too large 4.06618995085872
- 10.2556647232415 split increased to 2 itime 87993
- itsplit 1
- acceleration/energy drift too large 5.46533217080122
- 18.9519545819862 split increased to 2 itime 88083
- itsplit 1
- acceleration/energy drift too large 4.35661767079769
- 13.6485379177394 split increased to 2 itime 88147
- itsplit 1
- acceleration/energy drift too large 3.05413513905650
- 14.7150513609441 split increased to 2 itime 88148
- itsplit 1
- acceleration/energy drift too large 5.29165936196420
- 15.6845738230786 split increased to 2 itime 88162
- itsplit 1
-Velocities reset to random values, time 17999.80
- acceleration/energy drift too large 12.0869002578448
- 60.9580124863403 split increased to 2 itime 91064
- itsplit 1
- acceleration/energy drift too large 4.88217813914722
- 19.0387637529673 split increased to 2 itime 94245
- itsplit 1
- acceleration/energy drift too large 7.45369542446815
- 21.9222798621868 split increased to 2 itime 95027
- itsplit 1
- acceleration/energy drift too large 1.95297502238896
- 11.0934339190289 split increased to 2 itime 95028
- itsplit 1
- acceleration/energy drift too large 5.98703166235174
- 20.2657581349062 split increased to 2 itime 96444
- itsplit 1
- acceleration/energy drift too large 8.48444340493494
- 35.6188308867794 split increased to 2 itime 97012
- itsplit 1
-Velocities reset to random values, time 19999.80
- REMD synchro at 100000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 41.3242187500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.00000 1
-ACC 2 260.00000 0.00000 1
-ACC 3 270.00000 1.00000 1
-ACC 4 280.00000 1.00000 1
-ACC 5 290.00000 0.00000 1
-ACC 6 300.00000 0.00000 1
-ACC 7 310.00000 1.00000 1
-ACC 8 320.00000 1.00000 1
-ACC 9 330.00000 0.00000 1
-ACC 10 340.00000 0.00000 1
-ACC 11 350.00000 1.00000 1
-ACC 12 360.00000 1.00000 1
-ACC 13 370.00000 0.00000 1
-ACC 14 380.00000 1.00000 1
-ACC 15 390.00000 1.00000 1
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 5.93513861650592
- 28.6617519856178 split increased to 2 itime 100016
- itsplit 1
- acceleration/energy drift too large 2.94593026509243
- 12.3655833324725 split increased to 2 itime 101359
- itsplit 1
- acceleration/energy drift too large 6.85096607318400
- 16.1916115655967 split increased to 2 itime 101607
- itsplit 1
- acceleration/energy drift too large 4.00665737220926
- 10.4724172143073 split increased to 2 itime 102032
- itsplit 1
- acceleration/energy drift too large 14.5894834372748
- 86.3816252343415 split increased to 2 itime 103865
- itsplit 1
- acceleration/energy drift too large 10.2762851503161
- 41.9569320621232 split increased to 2 itime 104075
- itsplit 1
- acceleration/energy drift too large 4.80084841317229
- 23.1564792277737 split increased to 2 itime 104835
- itsplit 1
- acceleration/energy drift too large 4.41273995891279
- 11.7499164487429 split increased to 2 itime 109082
- itsplit 1
- acceleration/energy drift too large 6.27497541749042
- 29.5466499150606 split increased to 2 itime 109370
- itsplit 1
- acceleration/energy drift too large 10.9288674887910
- 59.2983868505591 split increased to 2 itime 109974
- itsplit 1
- acceleration/energy drift too large 2.16038961536281
- 10.7169239739392 split increased to 4 itime 109974
- itsplit 2
-Velocities reset to random values, time 21999.80
- acceleration/energy drift too large 7.81955046533018
- 26.8815326563844 split increased to 2 itime 112048
- itsplit 1
- acceleration/energy drift too large 3.73239621850074
- 11.3653365630248 split increased to 2 itime 112232
- itsplit 1
- acceleration/energy drift too large 9.82379670533331
- 37.5035161702640 split increased to 2 itime 112476
- itsplit 1
- acceleration/energy drift too large 2.53846855487312
- 19.5369737269602 split increased to 2 itime 113731
- itsplit 1
- acceleration/energy drift too large 6.00017138967663
- 21.2149693982569 split increased to 2 itime 114147
- itsplit 1
- acceleration/energy drift too large 2.83424196424195
- 14.9154243170554 split increased to 2 itime 114509
- itsplit 1
- acceleration/energy drift too large 5.39887429826091
- 11.1762309159555 split increased to 2 itime 115668
- itsplit 1
- acceleration/energy drift too large 8.59665291109067
- 25.9403058332849 split increased to 2 itime 116009
- itsplit 1
- acceleration/energy drift too large 6.17572227741080
- 25.4229300857791 split increased to 2 itime 116339
- itsplit 1
- acceleration/energy drift too large 6.38082623100020
- 24.0244138542674 split increased to 2 itime 116673
- itsplit 1
- acceleration/energy drift too large 6.35706181151403
- 15.3336143372090 split increased to 2 itime 119988
- itsplit 1
- acceleration/energy drift too large 1.54739777903459
- 10.7944751574952 split increased to 2 itime 119989
- itsplit 1
-Velocities reset to random values, time 23999.80
- acceleration/energy drift too large 11.0010705884253
- 46.5779190582905 split increased to 2 itime 120512
- itsplit 1
- acceleration/energy drift too large 2.34923675270493
- 10.9180234866370 split increased to 4 itime 120512
- itsplit 1
- acceleration/energy drift too large 7.04039121924300
- 17.4258150115111 split increased to 2 itime 122316
- itsplit 1
- acceleration/energy drift too large 5.84358182125819
- 12.7813766302032 split increased to 2 itime 125349
- itsplit 1
- acceleration/energy drift too large 5.19424816312189
- 20.4866154686175 split increased to 2 itime 126456
- itsplit 1
- acceleration/energy drift too large 4.35287088828554
- 14.2069493374309 split increased to 2 itime 128321
- itsplit 1
-Velocities reset to random values, time 25999.80
- acceleration/energy drift too large 5.25633533942894
- 15.0106742155530 split increased to 2 itime 130434
- itsplit 1
- acceleration/energy drift too large 6.42028889526217
- 14.4641310781880 split increased to 2 itime 130633
- itsplit 1
- acceleration/energy drift too large 6.65178379409921
- 13.7281121403279 split increased to 2 itime 131765
- itsplit 1
- acceleration/energy drift too large 4.08022818983795
- 19.2277258434627 split increased to 2 itime 132882
- itsplit 1
- acceleration/energy drift too large 11.3484812103328
- 38.4698220595935 split increased to 2 itime 134236
- itsplit 1
- acceleration/energy drift too large 5.61667785063145
- 36.3992357739707 split increased to 2 itime 134747
- itsplit 1
- acceleration/energy drift too large 4.22149402461153
- 10.8482933436149 split increased to 2 itime 137351
- itsplit 1
- acceleration/energy drift too large 6.53074198772612
- 12.8466323253727 split increased to 2 itime 139757
- itsplit 1
-Velocities reset to random values, time 27999.80
- acceleration/energy drift too large 4.74274763022155
- 15.2298569992084 split increased to 2 itime 140869
- itsplit 1
- acceleration/energy drift too large 5.95782169053832
- 28.9657311437838 split increased to 2 itime 142748
- itsplit 1
- acceleration/energy drift too large 5.33942237581445
- 16.0537144434226 split increased to 2 itime 145120
- itsplit 1
- acceleration/energy drift too large 4.54326669871440
- 11.3018941500642 split increased to 2 itime 145121
- itsplit 1
- acceleration/energy drift too large 3.34616009287506
- 11.7541504457757 split increased to 2 itime 145281
- itsplit 1
-Velocities reset to random values, time 29999.80
- acceleration/energy drift too large 6.43038530834879
- 12.5442460561467 split increased to 2 itime 151009
- itsplit 1
- acceleration/energy drift too large 6.19973014860350
- 19.4112251401803 split increased to 2 itime 151972
- itsplit 1
- acceleration/energy drift too large 6.33583528104485
- 15.3237929055735 split increased to 2 itime 152256
- itsplit 1
- acceleration/energy drift too large 3.63929133923816
- 25.5958109542901 split increased to 2 itime 155054
- itsplit 1
- acceleration/energy drift too large 8.87287164191711
- 26.6476373100856 split increased to 2 itime 159090
- itsplit 1
-Velocities reset to random values, time 31999.80
- acceleration/energy drift too large 6.43756754349056
- 12.4639955923611 split increased to 2 itime 160143
- itsplit 1
- acceleration/energy drift too large 8.54074061935143
- 38.8896467105338 split increased to 2 itime 161616
- itsplit 1
- acceleration/energy drift too large 4.15346706307488
- 12.9384953808585 split increased to 2 itime 162979
- itsplit 1
- acceleration/energy drift too large 3.22507840657782
- 21.8696680239266 split increased to 2 itime 163693
- itsplit 1
- acceleration/energy drift too large 11.3373818760639
- 61.3711293688740 split increased to 2 itime 164162
- itsplit 1
- acceleration/energy drift too large 5.76667701443613
- 10.6053686606900 split increased to 2 itime 164748
- itsplit 1
- acceleration/energy drift too large 9.15119565839555
- 38.3162835942076 split increased to 2 itime 166097
- itsplit 1
- acceleration/energy drift too large 6.92476812983487
- 21.6947704388162 split increased to 2 itime 166911
- itsplit 1
-Velocities reset to random values, time 33999.80
- acceleration/energy drift too large 4.00016352213372
- 11.0005566533539 split increased to 2 itime 170564
- itsplit 1
- acceleration/energy drift too large 13.6903024510036
- 71.2350598652297 split increased to 2 itime 170738
- itsplit 1
- acceleration/energy drift too large 1.98781785735850
- 14.6366954123303 split increased to 2 itime 170739
- itsplit 1
- acceleration/energy drift too large 4.71114892543482
- 13.3897481617229 split increased to 2 itime 173020
- itsplit 1
- acceleration/energy drift too large 8.05126115324831
- 31.8173798908278 split increased to 2 itime 173065
- itsplit 1
- acceleration/energy drift too large 2.48211251624321
- 23.8172756503275 split increased to 2 itime 173444
- itsplit 1
- acceleration/energy drift too large 6.56774922332209
- 12.8859889422153 split increased to 2 itime 174785
- itsplit 1
- acceleration/energy drift too large 4.70625978689595
- 10.3565054674371 split increased to 2 itime 175454
- itsplit 1
- acceleration/energy drift too large 7.68385958718392
- 24.6476599890223 split increased to 2 itime 176854
- itsplit 1
- acceleration/energy drift too large 4.37024122789862
- 13.1501246755790 split increased to 2 itime 177656
- itsplit 1
- acceleration/energy drift too large 1.00827975603581
- 10.5542970800050 split increased to 2 itime 179369
- itsplit 1
- acceleration/energy drift too large 4.85720462005250
- 10.9252798398133 split increased to 2 itime 179908
- itsplit 1
-Velocities reset to random values, time 35999.80
- acceleration/energy drift too large 7.10671792269137
- 22.9038076402771 split increased to 2 itime 182060
- itsplit 1
- acceleration/energy drift too large 10.5200658661234
- 61.5248511890765 split increased to 2 itime 182770
- itsplit 1
- acceleration/energy drift too large 2.51649869688141
- 10.2604927296180 split increased to 4 itime 182770
- itsplit 1
- acceleration/energy drift too large 2.38612819383852
- 13.2162310888593 split increased to 2 itime 183991
- itsplit 1
- acceleration/energy drift too large 4.08298336909932
- 10.7926649011513 split increased to 2 itime 184556
- itsplit 1
- acceleration/energy drift too large 2.43503234596461
- 12.9879309784479 split increased to 2 itime 185485
- itsplit 1
- acceleration/energy drift too large 2.85236851200964
- 12.8960888455026 split increased to 2 itime 185664
- itsplit 1
- acceleration/energy drift too large 4.11973854650120
- 12.7639093424629 split increased to 2 itime 188385
- itsplit 1
- acceleration/energy drift too large 4.51550758035281
- 22.3944965672669 split increased to 2 itime 189648
- itsplit 1
- acceleration/energy drift too large 6.60119818828983
- 28.6774426858893 split increased to 2 itime 189876
- itsplit 1
-Velocities reset to random values, time 37999.80
- acceleration/energy drift too large 6.16274881873996
- 24.7551962705497 split increased to 2 itime 190447
- itsplit 1
- acceleration/energy drift too large 2.14411673387550
- 16.7185591162685 split increased to 2 itime 190448
- itsplit 1
- acceleration/energy drift too large 12.7213070586935
- 78.4196782354728 split increased to 2 itime 191414
- itsplit 1
- acceleration/energy drift too large 4.79174427316840
- 17.0975258531082 split increased to 2 itime 196621
- itsplit 1
- acceleration/energy drift too large 2.18147054637810
- 11.7577308544435 split increased to 2 itime 196622
- itsplit 1
- acceleration/energy drift too large 2.74378588988487
- 22.0246636849097 split increased to 2 itime 196839
- itsplit 1
- acceleration/energy drift too large 8.05194057782343
- 18.5257176066138 split increased to 2 itime 197733
- itsplit 1
-Velocities reset to random values, time 39999.80
- REMD synchro at 200000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 83.2929687500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.50000 2
-ACC 2 260.00000 0.00000 2
-ACC 3 270.00000 1.00000 2
-ACC 4 280.00000 0.50000 2
-ACC 5 290.00000 0.50000 2
-ACC 6 300.00000 0.50000 2
-ACC 7 310.00000 0.50000 2
-ACC 8 320.00000 1.00000 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 0.50000 2
-ACC 14 380.00000 1.00000 2
-ACC 15 390.00000 1.00000 2
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 4.59408864483122
- 12.0558249348045 split increased to 2 itime 203579
- itsplit 1
- acceleration/energy drift too large 2.73599250700779
- 14.8626669014985 split increased to 2 itime 204282
- itsplit 1
- acceleration/energy drift too large 8.31634426661832
- 29.4255928278135 split increased to 2 itime 205286
- itsplit 1
- acceleration/energy drift too large 1.54625494677873
- 15.1624323911780 split increased to 2 itime 205287
- itsplit 1
- acceleration/energy drift too large 8.66182718985187
- 33.1905490207592 split increased to 2 itime 205685
- itsplit 1
- acceleration/energy drift too large 9.13092632729939
- 37.2074484278480 split increased to 2 itime 205833
- itsplit 1
- acceleration/energy drift too large 0.709681188924940
- 12.9865617346389 split increased to 2 itime 205834
- itsplit 1
- acceleration/energy drift too large 3.92634174259366
- 10.7024357862876 split increased to 2 itime 207419
- itsplit 1
- acceleration/energy drift too large 10.9148485597084
- 43.4457948255316 split increased to 2 itime 208334
- itsplit 1
- acceleration/energy drift too large 2.44718186008993
- 11.8035333163884 split increased to 2 itime 209422
- itsplit 1
- acceleration/energy drift too large 5.01763661395249
- 16.7922727245692 split increased to 2 itime 209868
- itsplit 1
-Velocities reset to random values, time 41999.80
- acceleration/energy drift too large 6.61929499240186
- 30.6306170475971 split increased to 2 itime 210383
- itsplit 1
- acceleration/energy drift too large 4.28360811516255
- 25.9749345627328 split increased to 2 itime 211084
- itsplit 1
- acceleration/energy drift too large 5.01466805108561
- 17.1365180315037 split increased to 2 itime 212605
- itsplit 1
- acceleration/energy drift too large 7.80601320907850
- 29.6763213268298 split increased to 2 itime 214578
- itsplit 1
- acceleration/energy drift too large 2.60999942929025
- 10.0848303222503 split increased to 2 itime 215155
- itsplit 1
- acceleration/energy drift too large 3.86666704245465
- 11.3807625264393 split increased to 2 itime 217152
- itsplit 1
- acceleration/energy drift too large 6.39539977336902
- 26.8394914157008 split increased to 2 itime 218225
- itsplit 1
- acceleration/energy drift too large 1.96001737983379
- 10.0630460940503 split increased to 2 itime 219788
- itsplit 1
- acceleration/energy drift too large 2.93444586528398
- 10.5828683706290 split increased to 2 itime 219841
- itsplit 1
-Velocities reset to random values, time 43999.80
- acceleration/energy drift too large 2.40328511949559
- 17.9483934762652 split increased to 2 itime 220716
- itsplit 1
- acceleration/energy drift too large 6.45258462901250
- 26.0945023333158 split increased to 2 itime 221270
- itsplit 1
- acceleration/energy drift too large 4.23308996684634
- 11.3576310528166 split increased to 2 itime 223538
- itsplit 1
- acceleration/energy drift too large 3.81906414352634
- 10.3732287061085 split increased to 2 itime 223737
- itsplit 1
- acceleration/energy drift too large 4.41439393141235
- 24.1668518266648 split increased to 2 itime 224917
- itsplit 1
- acceleration/energy drift too large 10.0475752078166
- 23.2109597267737 split increased to 2 itime 224988
- itsplit 1
- acceleration/energy drift too large 4.71864488720977
- 11.3845369327899 split increased to 2 itime 224997
- itsplit 1
- acceleration/energy drift too large 9.42857395214169
- 41.2904650673104 split increased to 2 itime 225050
- itsplit 1
- acceleration/energy drift too large 8.72888190628566
- 17.7411147950760 split increased to 2 itime 225079
- itsplit 1
- acceleration/energy drift too large 4.72254076388948
- 19.9287877633090 split increased to 2 itime 225554
- itsplit 1
- acceleration/energy drift too large 5.11461192891853
- 10.0833881500307 split increased to 2 itime 226213
- itsplit 1
- acceleration/energy drift too large 6.02186855813688
- 14.1461510643558 split increased to 2 itime 228436
- itsplit 1
- acceleration/energy drift too large 4.22773033160916
- 10.7657976191876 split increased to 2 itime 228437
- itsplit 1
- acceleration/energy drift too large 4.64580189624746
- 10.2839101455895 split increased to 2 itime 228575
- itsplit 1
- acceleration/energy drift too large 3.83421492760248
- 10.7794029084714 split increased to 2 itime 228877
- itsplit 1
-Velocities reset to random values, time 45999.80
- acceleration/energy drift too large 3.52957986556487
- 13.2228438469939 split increased to 2 itime 232198
- itsplit 1
- acceleration/energy drift too large 6.07188116802746
- 17.5134476134337 split increased to 2 itime 232793
- itsplit 1
- acceleration/energy drift too large 10.8480853805683
- 49.0908290277122 split increased to 2 itime 235530
- itsplit 1
-Velocities reset to random values, time 47999.80
- acceleration/energy drift too large 13.2618711901055
- 91.2655369239421 split increased to 2 itime 241114
- itsplit 1
- acceleration/energy drift too large 4.12182398472707
- 11.1157352057395 split increased to 2 itime 243457
- itsplit 1
- acceleration/energy drift too large 5.73062772146030
- 16.4048233684658 split increased to 2 itime 244659
- itsplit 1
- acceleration/energy drift too large 9.74884741322674
- 50.8996772598169 split increased to 2 itime 245328
- itsplit 1
- acceleration/energy drift too large 2.22064606371448
- 12.4207600938281 split increased to 2 itime 247770
- itsplit 1
- acceleration/energy drift too large 5.62712609459097
- 14.1082468589472 split increased to 2 itime 248340
- itsplit 1
- acceleration/energy drift too large 11.3888014403052
- 63.1921565033428 split increased to 2 itime 249171
- itsplit 1
- acceleration/energy drift too large 9.55296981923448
- 47.0886399813410 split increased to 2 itime 249899
- itsplit 1
-Velocities reset to random values, time 49999.80
- acceleration/energy drift too large 3.60019377253538
- 12.0982817526574 split increased to 2 itime 251165
- itsplit 1
- acceleration/energy drift too large 7.85852692877818
- 11.0225081594300 split increased to 2 itime 251879
- itsplit 1
- acceleration/energy drift too large 6.51078874740090
- 15.0566397848030 split increased to 2 itime 251913
- itsplit 1
- acceleration/energy drift too large 2.99105013230266
- 10.0380446871612 split increased to 2 itime 252018
- itsplit 1
- acceleration/energy drift too large 14.5686698663935
- 84.5112170410911 split increased to 2 itime 254905
- itsplit 1
- acceleration/energy drift too large 3.79612407938973
- 22.3130820797425 split increased to 4 itime 254905
- itsplit 2
- acceleration/energy drift too large 3.65341353705152
- 10.4669418688403 split increased to 2 itime 255098
- itsplit 1
- acceleration/energy drift too large 6.03706093738253
- 41.2153436311167 split increased to 2 itime 256695
- itsplit 1
- acceleration/energy drift too large 3.66186584358054
- 12.8922563820257 split increased to 2 itime 256699
- itsplit 1
- acceleration/energy drift too large 6.10161337453991
- 37.2340783168568 split increased to 2 itime 256748
- itsplit 1
- acceleration/energy drift too large 5.89309428021383
- 14.6005416015485 split increased to 2 itime 256812
- itsplit 1
- acceleration/energy drift too large 0.908541415452403
- 10.0858359465829 split increased to 2 itime 256813
- itsplit 1
- acceleration/energy drift too large 7.10032154667374
- 16.6927546409451 split increased to 2 itime 257040
- itsplit 1
- acceleration/energy drift too large 2.40321301573065
- 13.6082964558467 split increased to 2 itime 257084
- itsplit 1
-Velocities reset to random values, time 51999.80
- acceleration/energy drift too large 2.60968315976693
- 12.6976307936141 split increased to 2 itime 261071
- itsplit 1
- acceleration/energy drift too large 3.73132968750636
- 12.7070406502369 split increased to 2 itime 262016
- itsplit 1
- acceleration/energy drift too large 5.13912045107119
- 15.0972899055288 split increased to 2 itime 263749
- itsplit 1
- acceleration/energy drift too large 7.86486063776132
- 17.6202122391229 split increased to 2 itime 264940
- itsplit 1
- acceleration/energy drift too large 6.21532916950030
- 17.2608699248967 split increased to 2 itime 266431
- itsplit 1
- acceleration/energy drift too large 3.73033151712000
- 11.2947928872528 split increased to 2 itime 269847
- itsplit 1
-Velocities reset to random values, time 53999.80
- acceleration/energy drift too large 3.99540200963912
- 11.8667209490179 split increased to 2 itime 270182
- itsplit 1
- acceleration/energy drift too large 9.26636066801333
- 41.8287750555397 split increased to 2 itime 271467
- itsplit 1
- acceleration/energy drift too large 7.12789968032941
- 24.4758982889634 split increased to 2 itime 271616
- itsplit 1
- acceleration/energy drift too large 5.03595023147757
- 20.4736188711624 split increased to 2 itime 272923
- itsplit 1
- acceleration/energy drift too large 4.25125100078329
- 20.1886027671162 split increased to 2 itime 273094
- itsplit 1
- acceleration/energy drift too large 4.75993481613499
- 11.8001263173960 split increased to 2 itime 274240
- itsplit 1
- acceleration/energy drift too large 3.71357339631975
- 33.1825902947021 split increased to 2 itime 274301
- itsplit 1
- acceleration/energy drift too large 5.89622793858152
- 30.1206116496957 split increased to 2 itime 274420
- itsplit 1
- acceleration/energy drift too large 6.77615095227000
- 13.3108336258807 split increased to 2 itime 275814
- itsplit 1
- acceleration/energy drift too large 6.23632689023794
- 16.7098632690357 split increased to 2 itime 275856
- itsplit 1
- acceleration/energy drift too large 3.67804550555980
- 31.4810039435326 split increased to 2 itime 276570
- itsplit 1
- acceleration/energy drift too large 8.45494725703595
- 23.0536492087727 split increased to 2 itime 277933
- itsplit 1
- acceleration/energy drift too large 5.48911458393291
- 10.5103165860132 split increased to 2 itime 278844
- itsplit 1
- acceleration/energy drift too large 7.40105036254575
- 16.0689853102769 split increased to 2 itime 278847
- itsplit 1
- acceleration/energy drift too large 6.10554939066468
- 40.6718336250730 split increased to 2 itime 279118
- itsplit 1
-Velocities reset to random values, time 55999.80
- acceleration/energy drift too large 3.28537470410276
- 20.6747400121524 split increased to 2 itime 281765
- itsplit 1
- acceleration/energy drift too large 4.70342065008458
- 15.9989645918771 split increased to 2 itime 283859
- itsplit 1
- acceleration/energy drift too large 5.84140696777540
- 20.4774264195300 split increased to 2 itime 284762
- itsplit 1
- acceleration/energy drift too large 2.03082158198540
- 11.2720725752092 split increased to 2 itime 287493
- itsplit 1
- acceleration/energy drift too large 7.00309966683752
- 16.0617861935087 split increased to 2 itime 287606
- itsplit 1
-Velocities reset to random values, time 57999.80
- acceleration/energy drift too large 6.22308905806400
- 15.1466023622204 split increased to 2 itime 291339
- itsplit 1
- acceleration/energy drift too large 9.70117018326357
- 41.4822538094974 split increased to 2 itime 292002
- itsplit 1
- acceleration/energy drift too large 9.75868237189028
- 63.6387826163161 split increased to 2 itime 292093
- itsplit 1
- acceleration/energy drift too large 6.14325235360887
- 11.1826495498602 split increased to 2 itime 293284
- itsplit 1
- acceleration/energy drift too large 3.76747310928708
- 13.4650618907294 split increased to 2 itime 294149
- itsplit 1
- acceleration/energy drift too large 5.01265935279020
- 11.9943450533954 split increased to 2 itime 294539
- itsplit 1
- acceleration/energy drift too large 9.16741338746442
- 44.3606984722091 split increased to 2 itime 294839
- itsplit 1
- acceleration/energy drift too large 4.23353641133757
- 20.9119667288597 split increased to 2 itime 294979
- itsplit 1
- acceleration/energy drift too large 3.53076040140374
- 11.3639811419579 split increased to 2 itime 294980
- itsplit 1
- acceleration/energy drift too large 7.36707832486697
- 20.7367661850704 split increased to 2 itime 298157
- itsplit 1
- acceleration/energy drift too large 6.94842563034066
- 15.5955651015081 split increased to 2 itime 298877
- itsplit 1
- acceleration/energy drift too large 1.65154538894140
- 10.1972097545943 split increased to 2 itime 298979
- itsplit 1
- acceleration/energy drift too large 7.15185215344458
- 13.5153996844075 split increased to 2 itime 299251
- itsplit 1
-Velocities reset to random values, time 59999.80
- REMD synchro at 300000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 125.699218750000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.66667 3
-ACC 2 260.00000 0.00000 3
-ACC 3 270.00000 1.00000 3
-ACC 4 280.00000 0.33333 3
-ACC 5 290.00000 0.33333 3
-ACC 6 300.00000 0.66667 3
-ACC 7 310.00000 0.66667 3
-ACC 8 320.00000 0.66667 3
-ACC 9 330.00000 0.33333 3
-ACC 10 340.00000 0.66667 3
-ACC 11 350.00000 1.00000 3
-ACC 12 360.00000 1.00000 3
-ACC 13 370.00000 0.66667 3
-ACC 14 380.00000 1.00000 3
-ACC 15 390.00000 1.00000 3
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 6.14036705770926
- 18.0199551501946 split increased to 2 itime 305267
- itsplit 1
- acceleration/energy drift too large 4.26377192331095
- 13.4952974061908 split increased to 2 itime 305406
- itsplit 1
- acceleration/energy drift too large 5.47006528594019
- 18.6119922012360 split increased to 2 itime 305913
- itsplit 1
- acceleration/energy drift too large 4.36090742371089
- 16.0707712500590 split increased to 2 itime 307806
- itsplit 1
- acceleration/energy drift too large 5.78933950278265
- 15.4887855891323 split increased to 2 itime 308067
- itsplit 1
- acceleration/energy drift too large 6.00010328017043
- 17.9279340627604 split increased to 2 itime 309665
- itsplit 1
- acceleration/energy drift too large 3.24541600676081
- 10.2002976141646 split increased to 2 itime 309907
- itsplit 1
-Velocities reset to random values, time 61999.80
- acceleration/energy drift too large 1.57988619191636
- 15.8076830206352 split increased to 2 itime 310385
- itsplit 1
- acceleration/energy drift too large 8.18014635192363
- 28.0593848813975 split increased to 2 itime 312985
- itsplit 1
- acceleration/energy drift too large 2.33150861681571
- 11.4815032368564 split increased to 2 itime 313167
- itsplit 1
- acceleration/energy drift too large 7.86916827700445
- 30.9957201611157 split increased to 2 itime 314554
- itsplit 1
- acceleration/energy drift too large 10.6617905701826
- 46.6034537820851 split increased to 2 itime 315154
- itsplit 1
- acceleration/energy drift too large 3.66440750901955
- 20.4676098657149 split increased to 2 itime 315481
- itsplit 1
-Velocities reset to random values, time 63999.80
- acceleration/energy drift too large 2.39463220234441
- 10.4728553312615 split increased to 2 itime 322451
- itsplit 1
- acceleration/energy drift too large 7.13329635658139
- 20.2276122837697 split increased to 2 itime 323751
- itsplit 1
- acceleration/energy drift too large 3.12073042991107
- 23.8058701954618 split increased to 2 itime 324262
- itsplit 1
- acceleration/energy drift too large 4.95127578640813
- 13.6277428912764 split increased to 2 itime 326405
- itsplit 1
- acceleration/energy drift too large 3.94302510404216
- 14.3050194790243 split increased to 2 itime 326516
- itsplit 1
- acceleration/energy drift too large 7.70336276126331
- 30.4653326645627 split increased to 2 itime 327311
- itsplit 1
- acceleration/energy drift too large 2.14945731392158
- 11.0402503418114 split increased to 2 itime 329749
- itsplit 1
- acceleration/energy drift too large 1.96598025355131
- 11.1611501389205 split increased to 2 itime 329992
- itsplit 1
-Velocities reset to random values, time 65999.80
- acceleration/energy drift too large 4.51681682489947
- 19.2612884956617 split increased to 2 itime 331485
- itsplit 1
- acceleration/energy drift too large 6.99338235112554
- 17.8366713951685 split increased to 2 itime 334848
- itsplit 1
- acceleration/energy drift too large 2.92502706654216
- 20.2546769500537 split increased to 2 itime 335356
- itsplit 1
-Velocities reset to random values, time 67999.80
- acceleration/energy drift too large 2.96714410237503
- 18.0797101620718 split increased to 2 itime 340415
- itsplit 1
- acceleration/energy drift too large 4.89200580561368
- 12.4782613433584 split increased to 2 itime 340717
- itsplit 1
- acceleration/energy drift too large 6.04257981154011
- 17.8783583247033 split increased to 2 itime 342837
- itsplit 1
- acceleration/energy drift too large 5.62826106164419
- 12.5200900481570 split increased to 2 itime 343711
- itsplit 1
- acceleration/energy drift too large 5.10306475401487
- 15.4530311069751 split increased to 2 itime 344168
- itsplit 1
- acceleration/energy drift too large 3.94565809800341
- 12.5619675057818 split increased to 2 itime 344284
- itsplit 1
- acceleration/energy drift too large 4.15608875696153
- 13.5389651061581 split increased to 2 itime 345458
- itsplit 1
- acceleration/energy drift too large 2.91810714105702
- 11.2916217265935 split increased to 2 itime 345531
- itsplit 1
- acceleration/energy drift too large 4.65018698442269
- 14.8375637397349 split increased to 2 itime 346191
- itsplit 1
- acceleration/energy drift too large 3.28861495752257
- 23.0785264685811 split increased to 2 itime 348769
- itsplit 1
-Velocities reset to random values, time 69999.80
- acceleration/energy drift too large 12.9616498873059
- 66.4267814274533 split increased to 2 itime 352358
- itsplit 1
- acceleration/energy drift too large 6.07400056543139
- 18.7799226327284 split increased to 2 itime 356563
- itsplit 1
- acceleration/energy drift too large 3.45844607215838
- 16.9349894955048 split increased to 2 itime 359360
- itsplit 1
-Velocities reset to random values, time 71999.80
- acceleration/energy drift too large 5.94407265041726
- 18.6685796854342 split increased to 2 itime 360756
- itsplit 1
- acceleration/energy drift too large 4.70979344926379
- 11.5727969939442 split increased to 2 itime 360797
- itsplit 1
- acceleration/energy drift too large 9.64906636289422
- 41.9436076684552 split increased to 2 itime 362960
- itsplit 1
- acceleration/energy drift too large 4.37678529242110
- 11.6873090123918 split increased to 2 itime 363553
- itsplit 1
- acceleration/energy drift too large 2.77686498537882
- 16.2459969887775 split increased to 2 itime 364280
- itsplit 1
- acceleration/energy drift too large 7.82079694629768
- 20.0562560642309 split increased to 2 itime 366028
- itsplit 1
- acceleration/energy drift too large 6.38154922365337
- 19.2648740453593 split increased to 2 itime 367671
- itsplit 1
- acceleration/energy drift too large 2.98815639133230
- 18.8168906719715 split increased to 2 itime 368714
- itsplit 1
- acceleration/energy drift too large 3.87520211940088
- 16.3862869932882 split increased to 2 itime 368738
- itsplit 1
- acceleration/energy drift too large 7.33452635636827
- 22.2992974869247 split increased to 2 itime 369611
- itsplit 1
-Velocities reset to random values, time 73999.80
- acceleration/energy drift too large 4.23353208436053
- 13.0007702478467 split increased to 2 itime 371854
- itsplit 1
- acceleration/energy drift too large 12.9107381885432
- 73.9069129695839 split increased to 2 itime 373997
- itsplit 1
- acceleration/energy drift too large 2.56556741948068
- 12.3639539515507 split increased to 4 itime 373997
- itsplit 1
- acceleration/energy drift too large 3.80366785571198
- 12.2139021895036 split increased to 2 itime 374953
- itsplit 1
- acceleration/energy drift too large 3.19929708427991
- 19.4881951369311 split increased to 2 itime 376436
- itsplit 1
- acceleration/energy drift too large 6.81607910776819
- 25.2599476544377 split increased to 2 itime 377164
- itsplit 1
- acceleration/energy drift too large 8.10144085502464
- 30.0271609870526 split increased to 2 itime 379412
- itsplit 1
-Velocities reset to random values, time 75999.80
- acceleration/energy drift too large 6.32978937783952
- 15.4512994858330 split increased to 2 itime 383375
- itsplit 1
- acceleration/energy drift too large 3.08494460271988
- 19.1132284606523 split increased to 2 itime 383623
- itsplit 1
-Velocities reset to random values, time 77999.80
- acceleration/energy drift too large 3.53196403810627
- 26.9094464923746 split increased to 2 itime 391200
- itsplit 1
- acceleration/energy drift too large 5.81718668468991
- 13.0330358004952 split increased to 2 itime 392321
- itsplit 1
- acceleration/energy drift too large 7.25426995272764
- 19.8179378851695 split increased to 2 itime 394326
- itsplit 1
- acceleration/energy drift too large 5.68010372457845
- 19.3336631199910 split increased to 2 itime 395184
- itsplit 1
- acceleration/energy drift too large 7.44491788150884
- 18.0916627175266 split increased to 2 itime 395697
- itsplit 1
- acceleration/energy drift too large 5.02901589418160
- 15.2021112595187 split increased to 2 itime 396477
- itsplit 1
-Velocities reset to random values, time 79999.80
- REMD synchro at 400000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 166.960937500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.75000 4
-ACC 2 260.00000 0.00000 4
-ACC 3 270.00000 0.75000 4
-ACC 4 280.00000 0.25000 4
-ACC 5 290.00000 0.25000 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 0.25000 4
-ACC 10 340.00000 0.75000 4
-ACC 11 350.00000 1.00000 4
-ACC 12 360.00000 1.00000 4
-ACC 13 370.00000 0.75000 4
-ACC 14 380.00000 0.75000 4
-ACC 15 390.00000 1.00000 4
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 2.59780856560672
- 11.0817550876666 split increased to 2 itime 400004
- itsplit 1
- acceleration/energy drift too large 2.44559029483404
- 10.9124147043117 split increased to 2 itime 400085
- itsplit 1
- acceleration/energy drift too large 5.68818357288487
- 20.5361782478856 split increased to 2 itime 400400
- itsplit 1
- acceleration/energy drift too large 5.05734016575414
- 13.6295437219163 split increased to 2 itime 401309
- itsplit 1
- acceleration/energy drift too large 1.86254780196559
- 10.7681277520174 split increased to 2 itime 401310
- itsplit 1
- acceleration/energy drift too large 5.77747979903795
- 36.0645897333760 split increased to 2 itime 402402
- itsplit 1
- acceleration/energy drift too large 4.00144038270504
- 13.8135429047821 split increased to 2 itime 402737
- itsplit 1
- acceleration/energy drift too large 4.29866175957193
- 10.0976949757903 split increased to 2 itime 404479
- itsplit 1
- acceleration/energy drift too large 6.41008463083451
- 13.7772260179748 split increased to 2 itime 405234
- itsplit 1
- acceleration/energy drift too large 3.65977818250669
- 21.5112992670215 split increased to 2 itime 407060
- itsplit 1
- acceleration/energy drift too large 2.90222860612122
- 17.7471796738947 split increased to 2 itime 407456
- itsplit 1
- acceleration/energy drift too large 1.98624372560750
- 11.0656152878900 split increased to 2 itime 407903
- itsplit 1
- acceleration/energy drift too large 5.58524217331859
- 20.8399337375896 split increased to 2 itime 408143
- itsplit 1
- acceleration/energy drift too large 12.5080707399777
- 81.2621738576996 split increased to 2 itime 408663
- itsplit 1
- acceleration/energy drift too large 4.30164184470336
- 13.6203251228429 split increased to 2 itime 408809
- itsplit 1
- acceleration/energy drift too large 5.34980338712054
- 12.4850829533231 split increased to 2 itime 408939
- itsplit 1
- acceleration/energy drift too large 5.31131125255454
- 26.6891083725577 split increased to 2 itime 409617
- itsplit 1
-Velocities reset to random values, time 81999.80
- acceleration/energy drift too large 6.60630620182258
- 10.4878867662942 split increased to 2 itime 411464
- itsplit 1
- acceleration/energy drift too large 5.45184442941929
- 12.1836684769349 split increased to 2 itime 411500
- itsplit 1
- acceleration/energy drift too large 4.49802478305205
- 16.6749389559801 split increased to 2 itime 412452
- itsplit 1
- acceleration/energy drift too large 2.38876176430168
- 16.6560142798763 split increased to 2 itime 414243
- itsplit 1
- acceleration/energy drift too large 7.04529849219812
- 16.3261240936741 split increased to 2 itime 414244
- itsplit 1
- acceleration/energy drift too large 8.08863020950185
- 16.5372075140584 split increased to 2 itime 414772
- itsplit 1
- acceleration/energy drift too large 2.42346890137440
- 10.9395480461588 split increased to 2 itime 416362
- itsplit 1
- acceleration/energy drift too large 5.61471500099901
- 16.4366665797215 split increased to 2 itime 417905
- itsplit 1
- acceleration/energy drift too large 5.79486989965426
- 14.4840979963871 split increased to 2 itime 418040
- itsplit 1
- acceleration/energy drift too large 3.72297878246984
- 11.6413738687437 split increased to 2 itime 419003
- itsplit 1
-Velocities reset to random values, time 83999.80
- acceleration/energy drift too large 2.92602109555918
- 10.8500017082320 split increased to 2 itime 420079
- itsplit 1
- acceleration/energy drift too large 3.03114352899790
- 12.2362804405950 split increased to 2 itime 420081
- itsplit 1
- acceleration/energy drift too large 2.35295543370644
- 11.3124450907815 split increased to 2 itime 420151
- itsplit 1
- acceleration/energy drift too large 3.50348613860968
- 10.5467273708566 split increased to 2 itime 420175
- itsplit 1
- acceleration/energy drift too large 2.82432865426328
- 10.3113332225141 split increased to 2 itime 420192
- itsplit 1
- acceleration/energy drift too large 2.70656074693697
- 10.0456760209242 split increased to 2 itime 421552
- itsplit 1
- acceleration/energy drift too large 2.46788759077814
- 10.1116659626759 split increased to 2 itime 421658
- itsplit 1
- acceleration/energy drift too large 3.67050297705873
- 10.0962372187293 split increased to 2 itime 426084
- itsplit 1
- acceleration/energy drift too large 3.97684964995184
- 10.7591533487442 split increased to 2 itime 426299
- itsplit 1
- acceleration/energy drift too large 9.25427866291566
- 38.2844338203228 split increased to 2 itime 426426
- itsplit 1
- acceleration/energy drift too large 2.68429290102680
- 10.5141228444183 split increased to 2 itime 429256
- itsplit 1
- acceleration/energy drift too large 5.47483933213597
- 25.5454150764071 split increased to 2 itime 429395
- itsplit 1
-Velocities reset to random values, time 85999.80
- acceleration/energy drift too large 5.85310064119882
- 16.4669841887824 split increased to 2 itime 431219
- itsplit 1
- acceleration/energy drift too large 6.61629535889058
- 14.6407177296350 split increased to 2 itime 431325
- itsplit 1
- acceleration/energy drift too large 4.22037690861979
- 11.0314101364106 split increased to 2 itime 432636
- itsplit 1
- acceleration/energy drift too large 6.30258627430140
- 16.7454931917144 split increased to 2 itime 437710
- itsplit 1
- acceleration/energy drift too large 4.93028585222448
- 10.1146828248222 split increased to 2 itime 438488
- itsplit 1
-Velocities reset to random values, time 87999.80
- acceleration/energy drift too large 5.70381729639942
- 18.3306074432939 split increased to 2 itime 440031
- itsplit 1
- acceleration/energy drift too large 1.73304160727283
- 15.2623764747987 split increased to 2 itime 440032
- itsplit 1
- acceleration/energy drift too large 4.56485756154144
- 10.3226744059756 split increased to 2 itime 441403
- itsplit 1
- acceleration/energy drift too large 8.34392273423473
- 37.6529947252206 split increased to 2 itime 441652
- itsplit 1
- acceleration/energy drift too large 14.5377310527035
- 93.8365599058750 split increased to 2 itime 441798
- itsplit 1
- acceleration/energy drift too large 4.80006721709591
- 12.1840925755445 split increased to 2 itime 441908
- itsplit 1
- acceleration/energy drift too large 4.26879957960456
- 15.0542603059793 split increased to 2 itime 442136
- itsplit 1
- acceleration/energy drift too large 5.81606763576605
- 11.3205012944265 split increased to 2 itime 442787
- itsplit 1
- acceleration/energy drift too large 6.68458225828296
- 16.0269377752747 split increased to 2 itime 443702
- itsplit 1
- acceleration/energy drift too large 1.08876571849410
- 11.3106978689261 split increased to 2 itime 444787
- itsplit 1
- acceleration/energy drift too large 4.60158225588970
- 12.8753355128081 split increased to 2 itime 445191
- itsplit 1
- acceleration/energy drift too large 5.71284368271182
- 13.0441493668053 split increased to 2 itime 446498
- itsplit 1
- acceleration/energy drift too large 4.08975449515228
- 11.1980395520096 split increased to 2 itime 448765
- itsplit 1
-Velocities reset to random values, time 89999.80
- acceleration/energy drift too large 5.51806760767473
- 10.0389181763390 split increased to 2 itime 451444
- itsplit 1
- acceleration/energy drift too large 4.89601834431224
- 15.3498037181972 split increased to 2 itime 451972
- itsplit 1
- acceleration/energy drift too large 6.23720488219205
- 17.1851054054325 split increased to 2 itime 452084
- itsplit 1
- acceleration/energy drift too large 4.58932054602775
- 18.7977500343322 split increased to 2 itime 452929
- itsplit 1
- acceleration/energy drift too large 5.56237123733507
- 12.7913744548320 split increased to 2 itime 453216
- itsplit 1
- acceleration/energy drift too large 3.58279615868732
- 15.2959406203168 split increased to 2 itime 453219
- itsplit 1
- acceleration/energy drift too large 11.1213772478023
- 46.3841950544220 split increased to 2 itime 453872
- itsplit 1
- acceleration/energy drift too large 4.13851622806596
- 10.6780468380809 split increased to 2 itime 454381
- itsplit 1
- acceleration/energy drift too large 3.74630404792018
- 10.6581469173462 split increased to 2 itime 454481
- itsplit 1
- acceleration/energy drift too large 4.82383104561475
- 17.6019974643713 split increased to 2 itime 459150
- itsplit 1
- acceleration/energy drift too large 3.45230359857573
- 23.0707364820223 split increased to 2 itime 459423
- itsplit 1
-Velocities reset to random values, time 91999.80
- acceleration/energy drift too large 7.55651341940125
- 14.3161472057622 split increased to 2 itime 461291
- itsplit 1
- acceleration/energy drift too large 2.84539568842633
- 10.0410781864573 split increased to 2 itime 461328
- itsplit 1
- acceleration/energy drift too large 5.09560757168631
- 24.7295693849353 split increased to 2 itime 461748
- itsplit 1
- acceleration/energy drift too large 8.88064083784093
- 30.2571500008540 split increased to 2 itime 464140
- itsplit 1
- acceleration/energy drift too large 13.0478806998572
- 65.6988585618023 split increased to 2 itime 464242
- itsplit 1
- acceleration/energy drift too large 5.73682788280344
- 14.3504756669256 split increased to 2 itime 464954
- itsplit 1
- acceleration/energy drift too large 7.06956444842371
- 30.1039942405940 split increased to 2 itime 467521
- itsplit 1
- acceleration/energy drift too large 3.66467429207180
- 10.9559110978075 split increased to 2 itime 469986
- itsplit 1
-Velocities reset to random values, time 93999.80
- acceleration/energy drift too large 3.19800585602260
- 21.7405857986595 split increased to 2 itime 470659
- itsplit 1
- acceleration/energy drift too large 8.85430114988912
- 23.2552825825834 split increased to 2 itime 472016
- itsplit 1
- acceleration/energy drift too large 2.35868460260603
- 15.3591816065782 split increased to 2 itime 472868
- itsplit 1
- acceleration/energy drift too large 6.00277478241406
- 13.0879192096663 split increased to 2 itime 473029
- itsplit 1
- acceleration/energy drift too large 6.03556984952876
- 14.4925823131893 split increased to 2 itime 474235
- itsplit 1
- acceleration/energy drift too large 8.03857879222263
- 31.3892393963778 split increased to 2 itime 475769
- itsplit 1
- acceleration/energy drift too large 2.68094275793852
- 14.4922156138871 split increased to 2 itime 476470
- itsplit 1
- acceleration/energy drift too large 1.64801565014529
- 10.9824660838088 split increased to 2 itime 477499
- itsplit 1
- acceleration/energy drift too large 3.01622375647000
- 17.5365461156522 split increased to 2 itime 477839
- itsplit 1
- acceleration/energy drift too large 5.67247664914790
- 17.1511889192023 split increased to 2 itime 478453
- itsplit 1
- acceleration/energy drift too large 4.12416409244210
- 25.2642031131087 split increased to 2 itime 478670
- itsplit 1
- acceleration/energy drift too large 2.81395930873809
- 17.9298693833074 split increased to 2 itime 479589
- itsplit 1
-Velocities reset to random values, time 95999.80
- acceleration/energy drift too large 9.71006888965418
- 43.5334053650288 split increased to 2 itime 482223
- itsplit 1
- acceleration/energy drift too large 2.35740672815709
- 12.0451634727567 split increased to 4 itime 482223
- itsplit 1
- acceleration/energy drift too large 5.74927957329776
- 12.6579481794377 split increased to 2 itime 484638
- itsplit 1
- acceleration/energy drift too large 9.78118034494031
- 28.2828310451464 split increased to 2 itime 484728
- itsplit 1
- acceleration/energy drift too large 9.68267321371970
- 42.3593847883843 split increased to 2 itime 485494
- itsplit 1
- acceleration/energy drift too large 4.42579350401370
- 10.2725395270998 split increased to 2 itime 485716
- itsplit 1
- acceleration/energy drift too large 3.18339360769986
- 10.8570910218073 split increased to 2 itime 485728
- itsplit 1
- acceleration/energy drift too large 6.44442385760056
- 18.6106258336047 split increased to 2 itime 486176
- itsplit 1
- acceleration/energy drift too large 6.51892020255872
- 32.4813134923197 split increased to 2 itime 486369
- itsplit 1
- acceleration/energy drift too large 4.22000676048773
- 13.6083323510623 split increased to 2 itime 488965
- itsplit 1
-Velocities reset to random values, time 97999.80
- acceleration/energy drift too large 11.3922384870131
- 56.5788223971007 split increased to 2 itime 492841
- itsplit 1
- acceleration/energy drift too large 8.92256670559727
- 22.8244283306071 split increased to 2 itime 494693
- itsplit 1
- acceleration/energy drift too large 2.39202541132213
- 12.9894383674737 split increased to 2 itime 495760
- itsplit 1
- acceleration/energy drift too large 7.61856327644377
- 24.5816129369387 split increased to 2 itime 496465
- itsplit 1
- acceleration/energy drift too large 6.63742434934600
- 18.8972686128190 split increased to 2 itime 497485
- itsplit 1
- acceleration/energy drift too large 4.91149919597901
- 12.6508427238783 split increased to 2 itime 498339
- itsplit 1
- acceleration/energy drift too large 8.14744608405261
- 15.1582373108203 split increased to 2 itime 498340
- itsplit 1
-Velocities reset to random values, time 99999.80
- REMD synchro at 500000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 208.019531250000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.60000 5
-ACC 2 260.00000 0.20000 5
-ACC 3 270.00000 0.60000 5
-ACC 4 280.00000 0.40000 5
-ACC 5 290.00000 0.20000 5
-ACC 6 300.00000 0.60000 5
-ACC 7 310.00000 0.60000 5
-ACC 8 320.00000 0.80000 5
-ACC 9 330.00000 0.20000 5
-ACC 10 340.00000 0.80000 5
-ACC 11 350.00000 1.00000 5
-ACC 12 360.00000 1.00000 5
-ACC 13 370.00000 0.80000 5
-ACC 14 380.00000 0.80000 5
-ACC 15 390.00000 1.00000 5
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 2.29854593647179
- 15.8073991672753 split increased to 2 itime 502036
- itsplit 1
- acceleration/energy drift too large 2.68244123688550
- 14.3841304167236 split increased to 2 itime 505566
- itsplit 1
- acceleration/energy drift too large 4.65532954366415
- 14.4118693418659 split increased to 2 itime 506140
- itsplit 1
- acceleration/energy drift too large 4.61616847401486
- 16.0163330007229 split increased to 2 itime 506641
- itsplit 1
- acceleration/energy drift too large 4.44252398805343
- 26.3863252590741 split increased to 2 itime 506748
- itsplit 1
- acceleration/energy drift too large 13.9011689252740
- 91.4367517490967 split increased to 2 itime 507465
- itsplit 1
- acceleration/energy drift too large 5.13146849765083
- 18.2873924962788 split increased to 2 itime 508916
- itsplit 1
- acceleration/energy drift too large 4.95627043395891
- 18.0115126956180 split increased to 2 itime 509723
- itsplit 1
-Velocities reset to random values, time 101999.80
- acceleration/energy drift too large 3.84433703809153
- 22.5672088375248 split increased to 2 itime 510507
- itsplit 1
- acceleration/energy drift too large 6.53086514334016
- 18.2161751623721 split increased to 2 itime 511824
- itsplit 1
- acceleration/energy drift too large 7.48775850056174
- 13.2996337620537 split increased to 2 itime 511999
- itsplit 1
- acceleration/energy drift too large 4.83672405247937
- 12.3172285924762 split increased to 2 itime 512064
- itsplit 1
- acceleration/energy drift too large 2.01039213881941
- 10.5616899804902 split increased to 2 itime 513320
- itsplit 1
- acceleration/energy drift too large 5.69768130593826
- 11.7203499283889 split increased to 2 itime 513345
- itsplit 1
- acceleration/energy drift too large 10.4388962180242
- 17.0499232887529 split increased to 2 itime 515387
- itsplit 1
- acceleration/energy drift too large 2.00605906306598
- 11.2345656324404 split increased to 2 itime 518083
- itsplit 1
- acceleration/energy drift too large 5.22358263004173
- 10.3120136805115 split increased to 2 itime 518914
- itsplit 1
- acceleration/energy drift too large 7.04738263776422
- 25.8308135932592 split increased to 2 itime 519452
- itsplit 1
- acceleration/energy drift too large 6.19172046198573
- 18.5340625898011 split increased to 2 itime 519610
- itsplit 1
-Velocities reset to random values, time 103999.80
- acceleration/energy drift too large 9.15583984836490
- 40.7986540351518 split increased to 2 itime 520138
- itsplit 1
- acceleration/energy drift too large 6.11449440120927
- 21.9391804943868 split increased to 2 itime 520740
- itsplit 1
- acceleration/energy drift too large 6.63329310400782
- 10.7404114349471 split increased to 2 itime 522426
- itsplit 1
- acceleration/energy drift too large 4.54392573270688
- 20.3173990323092 split increased to 2 itime 522875
- itsplit 1
- acceleration/energy drift too large 4.32796781107870
- 12.5181272050320 split increased to 2 itime 523912
- itsplit 1
- acceleration/energy drift too large 2.86690969790619
- 17.3250199877835 split increased to 2 itime 524531
- itsplit 1
- acceleration/energy drift too large 2.66042351249967
- 17.4602906145521 split increased to 2 itime 524635
- itsplit 1
- acceleration/energy drift too large 3.03376260683306
- 12.1273042308087 split increased to 2 itime 524866
- itsplit 1
- acceleration/energy drift too large 15.5665566425656
- 92.1298350872707 split increased to 2 itime 525065
- itsplit 1
- acceleration/energy drift too large 3.80566670085703
- 22.6288017754922 split increased to 4 itime 525065
- itsplit 2
- acceleration/energy drift too large 3.21188065043649
- 24.1923887637083 split increased to 2 itime 525241
- itsplit 1
- acceleration/energy drift too large 5.33488332081674
- 23.3004088071154 split increased to 2 itime 525341
- itsplit 1
- acceleration/energy drift too large 7.76754853743968
- 16.6916320522963 split increased to 2 itime 525908
- itsplit 1
- acceleration/energy drift too large 3.51661705443787
- 15.3784899372868 split increased to 2 itime 526521
- itsplit 1
- acceleration/energy drift too large 2.73003779070210
- 13.3923824299512 split increased to 2 itime 526523
- itsplit 1
- acceleration/energy drift too large 6.12758198296207
- 10.0770873123538 split increased to 2 itime 526549
- itsplit 1
- acceleration/energy drift too large 5.83522560849220
- 17.7403573889444 split increased to 2 itime 527116
- itsplit 1
- acceleration/energy drift too large 2.21808198084933
- 12.4536597915259 split increased to 2 itime 527830
- itsplit 1
- acceleration/energy drift too large 3.54022489694818
- 19.2599963082361 split increased to 2 itime 527909
- itsplit 1
- acceleration/energy drift too large 4.06285054297691
- 19.1489856324852 split increased to 2 itime 528239
- itsplit 1
- acceleration/energy drift too large 2.85156090899884
- 10.6591170184129 split increased to 2 itime 528276
- itsplit 1
- acceleration/energy drift too large 13.3122186917888
- 58.2408829202785 split increased to 2 itime 528541
- itsplit 1
- acceleration/energy drift too large 7.79023291509361
- 31.1485033964163 split increased to 2 itime 529199
- itsplit 1
-Velocities reset to random values, time 105999.80
- acceleration/energy drift too large 6.59343638359191
- 16.0513201315544 split increased to 2 itime 530268
- itsplit 1
- acceleration/energy drift too large 8.85202539207420
- 44.5376898943888 split increased to 2 itime 530291
- itsplit 1
- acceleration/energy drift too large 4.81385816112243
- 10.6340948695958 split increased to 2 itime 530811
- itsplit 1
- acceleration/energy drift too large 9.06408743292701
- 25.8810638485329 split increased to 2 itime 532658
- itsplit 1
- acceleration/energy drift too large 5.02182857275473
- 13.2090626658142 split increased to 2 itime 534174
- itsplit 1
- acceleration/energy drift too large 5.25592004135374
- 14.6332175954952 split increased to 2 itime 534685
- itsplit 1
- acceleration/energy drift too large 5.94402458606601
- 15.8103851457932 split increased to 2 itime 534892
- itsplit 1
- acceleration/energy drift too large 6.48915610908048
- 20.0008050779865 split increased to 2 itime 536365
- itsplit 1
- acceleration/energy drift too large 4.30127268318257
- 12.1895806718313 split increased to 2 itime 537042
- itsplit 1
- acceleration/energy drift too large 5.48928458328062
- 36.5066510782668 split increased to 2 itime 537205
- itsplit 1
- acceleration/energy drift too large 2.91571466978629
- 13.4079047611202 split increased to 2 itime 537533
- itsplit 1
- acceleration/energy drift too large 5.39977600716001
- 15.2279870706319 split increased to 2 itime 537539
- itsplit 1
- acceleration/energy drift too large 2.79465510892675
- 16.6651450561997 split increased to 2 itime 537798
- itsplit 1
- acceleration/energy drift too large 2.79938696306419
- 21.4801998874201 split increased to 2 itime 538120
- itsplit 1
- acceleration/energy drift too large 3.75652088495072
- 21.9522487755563 split increased to 2 itime 539655
- itsplit 1
-Velocities reset to random values, time 107999.80
- acceleration/energy drift too large 4.69218036690820
- 25.9261383152055 split increased to 2 itime 540378
- itsplit 1
- acceleration/energy drift too large 3.27370905349800
- 14.7554083915639 split increased to 2 itime 540379
- itsplit 1
- acceleration/energy drift too large 2.87479692619505
- 10.3031639317353 split increased to 2 itime 540693
- itsplit 1
- acceleration/energy drift too large 7.45087913017497
- 16.8838572606227 split increased to 2 itime 540903
- itsplit 1
- acceleration/energy drift too large 9.13934273600370
- 14.5424832901503 split increased to 2 itime 541586
- itsplit 1
- acceleration/energy drift too large 3.28878330811168
- 14.0668966944636 split increased to 2 itime 543429
- itsplit 1
- acceleration/energy drift too large 7.10176764303912
- 24.9810693167586 split increased to 2 itime 543553
- itsplit 1
- acceleration/energy drift too large 3.67518507545133
- 15.7115257943942 split increased to 2 itime 545570
- itsplit 1
- acceleration/energy drift too large 1.82763923355613
- 10.6430662085738 split increased to 2 itime 547010
- itsplit 1
- acceleration/energy drift too large 6.79709874604756
- 14.5338016910421 split increased to 2 itime 547780
- itsplit 1
- acceleration/energy drift too large 8.66740940004443
- 46.2577262639354 split increased to 2 itime 548806
- itsplit 1
-Velocities reset to random values, time 109999.80
- acceleration/energy drift too large 6.98031515830752
- 16.3681412044044 split increased to 2 itime 550805
- itsplit 1
- acceleration/energy drift too large 5.56466717964789
- 10.6893576160746 split increased to 2 itime 551560
- itsplit 1
- acceleration/energy drift too large 8.66722800102975
- 34.4091533001656 split increased to 2 itime 552626
- itsplit 1
- acceleration/energy drift too large 5.95206494199864
- 11.2952160044880 split increased to 2 itime 553204
- itsplit 1
- acceleration/energy drift too large 2.35136563570144
- 13.2945253411659 split increased to 2 itime 554126
- itsplit 1
- acceleration/energy drift too large 11.9223534725259
- 79.4676007348885 split increased to 2 itime 555534
- itsplit 1
- acceleration/energy drift too large 2.67477582364081
- 16.0805512160547 split increased to 2 itime 555712
- itsplit 1
- acceleration/energy drift too large 3.05331615230430
- 21.6011469271110 split increased to 2 itime 557780
- itsplit 1
- acceleration/energy drift too large 1.90693733319519
- 16.6227389467311 split increased to 2 itime 557888
- itsplit 1
- acceleration/energy drift too large 4.68712896029507
- 23.3016288899550 split increased to 2 itime 557889
- itsplit 1
- acceleration/energy drift too large 5.97999828190783
- 15.6192571238231 split increased to 2 itime 558809
- itsplit 1
- acceleration/energy drift too large 2.96730456950088
- 15.6387284064022 split increased to 4 itime 558809
- itsplit 1
- acceleration/energy drift too large 4.59198521960932
- 13.7940417166715 split increased to 2 itime 559360
- itsplit 1
-Velocities reset to random values, time 111999.80
- acceleration/energy drift too large 2.35422885529428
- 12.3844122229284 split increased to 2 itime 560597
- itsplit 1
- acceleration/energy drift too large 2.07645355591264
- 12.2378076716551 split increased to 2 itime 561389
- itsplit 1
- acceleration/energy drift too large 2.05634760347692
- 15.0578788967549 split increased to 2 itime 561773
- itsplit 1
- acceleration/energy drift too large 1.42048036885650
- 13.9729052444533 split increased to 2 itime 561774
- itsplit 1
- acceleration/energy drift too large 8.48943980437466
- 32.9077199343050 split increased to 2 itime 562016
- itsplit 1
- acceleration/energy drift too large 5.30527770550581
- 17.7444499326357 split increased to 2 itime 562083
- itsplit 1
- acceleration/energy drift too large 2.88916388335188
- 17.6869812212281 split increased to 2 itime 562216
- itsplit 1
- acceleration/energy drift too large 3.59941094123962
- 16.1052811475477 split increased to 2 itime 562866
- itsplit 1
- acceleration/energy drift too large 2.39924592935212
- 13.1506650427648 split increased to 2 itime 563401
- itsplit 1
- acceleration/energy drift too large 4.58747319947896
- 10.8645422531091 split increased to 2 itime 567695
- itsplit 1
- acceleration/energy drift too large 5.17856857583628
- 15.5385825169482 split increased to 2 itime 567770
- itsplit 1
- acceleration/energy drift too large 2.62603418418936
- 13.2701379553715 split increased to 2 itime 569146
- itsplit 1
- acceleration/energy drift too large 5.76454091570550
- 17.5633387139892 split increased to 2 itime 569961
- itsplit 1
-Velocities reset to random values, time 113999.80
- acceleration/energy drift too large 3.12444653347003
- 23.0348432841966 split increased to 2 itime 570383
- itsplit 1
- acceleration/energy drift too large 5.57240800016863
- 14.3438953539638 split increased to 2 itime 571543
- itsplit 1
- acceleration/energy drift too large 6.07292006609762
- 11.0777211419461 split increased to 2 itime 573381
- itsplit 1
- acceleration/energy drift too large 2.28093411665101
- 10.4660672106310 split increased to 2 itime 574212
- itsplit 1
- acceleration/energy drift too large 6.53241140843577
- 19.1558542404852 split increased to 2 itime 576438
- itsplit 1
- acceleration/energy drift too large 5.68789008951812
- 14.0658460157882 split increased to 2 itime 577705
- itsplit 1
- acceleration/energy drift too large 8.20097815367452
- 36.8902960307492 split increased to 2 itime 578473
- itsplit 1
- acceleration/energy drift too large 1.51425958160191
- 13.1804138702093 split increased to 2 itime 578545
- itsplit 1
- acceleration/energy drift too large 5.37370806534808
- 14.3785070914200 split increased to 2 itime 579708
- itsplit 1
-Velocities reset to random values, time 115999.80
- acceleration/energy drift too large 6.96646248262088
- 12.8563205428295 split increased to 2 itime 580371
- itsplit 1
- acceleration/energy drift too large 8.54330576346264
- 32.4804116759017 split increased to 2 itime 580466
- itsplit 1
- acceleration/energy drift too large 2.69589584217436
- 15.2144147449625 split increased to 2 itime 584088
- itsplit 1
- acceleration/energy drift too large 2.30350853608901
- 12.3126092757199 split increased to 2 itime 584625
- itsplit 1
- acceleration/energy drift too large 4.01504169354178
- 12.2130902509090 split increased to 2 itime 588313
- itsplit 1
- acceleration/energy drift too large 4.38807970078082
- 20.6770918114537 split increased to 2 itime 589944
- itsplit 1
-Velocities reset to random values, time 117999.80
- acceleration/energy drift too large 6.71897035978137
- 28.4205738302086 split increased to 2 itime 592709
- itsplit 1
- acceleration/energy drift too large 1.49105938446176
- 13.6849763065613 split increased to 2 itime 593951
- itsplit 1
- acceleration/energy drift too large 4.87540020038454
- 10.5344347514523 split increased to 2 itime 595391
- itsplit 1
- acceleration/energy drift too large 6.37401459263186
- 16.5042090427831 split increased to 2 itime 595734
- itsplit 1
- acceleration/energy drift too large 14.1035717005955
- 75.1750417367117 split increased to 2 itime 596405
- itsplit 1
- acceleration/energy drift too large 2.89892918912561
- 13.0401003630253 split increased to 4 itime 596405
- itsplit 1
- acceleration/energy drift too large 4.84936774104886
- 12.7318493527923 split increased to 2 itime 597704
- itsplit 1
- acceleration/energy drift too large 8.60165584802023
- 29.0098303557514 split increased to 2 itime 598337
- itsplit 1
- acceleration/energy drift too large 9.63496183633879
- 53.3706950189951 split increased to 2 itime 599676
- itsplit 1
-Velocities reset to random values, time 119999.80
- REMD synchro at 600000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 249.179687500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.50000 6
-ACC 2 260.00000 0.33333 6
-ACC 3 270.00000 0.50000 6
-ACC 4 280.00000 0.33333 6
-ACC 5 290.00000 0.33333 6
-ACC 6 300.00000 0.50000 6
-ACC 7 310.00000 0.66667 6
-ACC 8 320.00000 0.83333 6
-ACC 9 330.00000 0.16667 6
-ACC 10 340.00000 0.83333 6
-ACC 11 350.00000 0.83333 6
-ACC 12 360.00000 1.00000 6
-ACC 13 370.00000 0.83333 6
-ACC 14 380.00000 0.83333 6
-ACC 15 390.00000 1.00000 6
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 6.41276825986567
- 26.4277149156826 split increased to 2 itime 600320
- itsplit 1
- acceleration/energy drift too large 10.6976883010763
- 48.1606203208920 split increased to 2 itime 600549
- itsplit 1
- acceleration/energy drift too large 10.8196055611741
- 56.1981159295086 split increased to 2 itime 603701
- itsplit 1
- acceleration/energy drift too large 2.47053510387990
- 12.7641193818717 split increased to 4 itime 603701
- itsplit 2
- acceleration/energy drift too large 2.62581509429762
- 14.1146687101652 split increased to 2 itime 606711
- itsplit 1
- acceleration/energy drift too large 5.94218665276763
- 15.5938481698655 split increased to 2 itime 606928
- itsplit 1
- acceleration/energy drift too large 7.58908302344115
- 17.1372827036672 split increased to 2 itime 607182
- itsplit 1
- acceleration/energy drift too large 4.15460812778985
- 10.4130263845320 split increased to 2 itime 607213
- itsplit 1
- acceleration/energy drift too large 4.84809355797531
- 16.9150687006580 split increased to 2 itime 607587
- itsplit 1
-Velocities reset to random values, time 121999.80
- acceleration/energy drift too large 2.44061536562066
- 11.9723875473272 split increased to 2 itime 610202
- itsplit 1
- acceleration/energy drift too large 2.57954359429579
- 17.5213648292393 split increased to 2 itime 610786
- itsplit 1
- acceleration/energy drift too large 8.38530834060213
- 29.9543411984409 split increased to 2 itime 611185
- itsplit 1
- acceleration/energy drift too large 10.0919946306030
- 43.4888860857781 split increased to 2 itime 619815
- itsplit 1
-Velocities reset to random values, time 123999.80
- acceleration/energy drift too large 6.18684650279322
- 15.9608751784289 split increased to 2 itime 621503
- itsplit 1
- acceleration/energy drift too large 5.75769098249470
- 10.0874691808690 split increased to 2 itime 622543
- itsplit 1
- acceleration/energy drift too large 2.66221614418340
- 14.7231648874483 split increased to 2 itime 622641
- itsplit 1
- acceleration/energy drift too large 4.96613819252275
- 13.8013680922376 split increased to 2 itime 628928
- itsplit 1
- acceleration/energy drift too large 3.83242761843283
- 10.8665466335966 split increased to 2 itime 629902
- itsplit 1
-Velocities reset to random values, time 125999.80
- acceleration/energy drift too large 2.72691050792927
- 11.0984258664679 split increased to 2 itime 630973
- itsplit 1
- acceleration/energy drift too large 4.97156017872708
- 10.2480597569472 split increased to 2 itime 634308
- itsplit 1
- acceleration/energy drift too large 4.03284780170917
- 10.1000116361740 split increased to 2 itime 638393
- itsplit 1
- acceleration/energy drift too large 4.89500499984303
- 11.9759679367495 split increased to 2 itime 639196
- itsplit 1
-Velocities reset to random values, time 127999.80
- acceleration/energy drift too large 3.06989545426596
- 10.4965501986433 split increased to 2 itime 640824
- itsplit 1
- acceleration/energy drift too large 3.17295956605742
- 18.4466342827992 split increased to 2 itime 641621
- itsplit 1
- acceleration/energy drift too large 5.06746929650148
- 15.7128075882309 split increased to 2 itime 642969
- itsplit 1
- acceleration/energy drift too large 2.18317934469786
- 14.6312354513596 split increased to 2 itime 643206
- itsplit 1
- acceleration/energy drift too large 4.37995501256237
- 24.2084004236204 split increased to 2 itime 644581
- itsplit 1
- acceleration/energy drift too large 3.44001208407200
- 25.3830960573422 split increased to 2 itime 648060
- itsplit 1
- acceleration/energy drift too large 7.16657364223353
- 27.6746915333814 split increased to 2 itime 648427
- itsplit 1
- acceleration/energy drift too large 5.84896942754945
- 25.2359015418186 split increased to 2 itime 648495
- itsplit 1
-Velocities reset to random values, time 129999.80
- acceleration/energy drift too large 3.78643276963843
- 10.2963640236438 split increased to 2 itime 652879
- itsplit 1
- acceleration/energy drift too large 5.64049113636900
- 11.1603554186969 split increased to 2 itime 654040
- itsplit 1
- acceleration/energy drift too large 5.57056954492371
- 18.6329322859279 split increased to 2 itime 654109
- itsplit 1
- acceleration/energy drift too large 5.35294542117865
- 17.6212195519249 split increased to 2 itime 654569
- itsplit 1
- acceleration/energy drift too large 7.73546474668400
- 38.0023103411554 split increased to 2 itime 656639
- itsplit 1
- acceleration/energy drift too large 5.56535716970280
- 18.8421516008909 split increased to 2 itime 656650
- itsplit 1
- acceleration/energy drift too large 8.27897556634581
- 28.9498553585017 split increased to 2 itime 659113
- itsplit 1
- acceleration/energy drift too large 7.00380638501306
- 13.8385729146048 split increased to 2 itime 659114
- itsplit 1
-Velocities reset to random values, time 131999.80
- acceleration/energy drift too large 9.04740683117041
- 37.3340509655439 split increased to 2 itime 662205
- itsplit 1
- acceleration/energy drift too large 2.28466638719765
- 10.9504007097213 split increased to 2 itime 663404
- itsplit 1
- acceleration/energy drift too large 3.49268168947069
- 22.4337466261792 split increased to 2 itime 669065
- itsplit 1
- acceleration/energy drift too large 4.74677145548803
- 10.0206669110923 split increased to 2 itime 669107
- itsplit 1
-Velocities reset to random values, time 133999.80
- acceleration/energy drift too large 8.63670211951346
- 31.6414303188186 split increased to 2 itime 670188
- itsplit 1
- acceleration/energy drift too large 3.06371394467724
- 13.1372365211317 split increased to 2 itime 673766
- itsplit 1
- acceleration/energy drift too large 2.23576210479992
- 13.9040788015118 split increased to 2 itime 675621
- itsplit 1
- acceleration/energy drift too large 2.99087055932100
- 26.2529026820693 split increased to 2 itime 679290
- itsplit 1
-Velocities reset to random values, time 135999.80
- acceleration/energy drift too large 4.09557984425410
- 13.9330473295296 split increased to 2 itime 681179
- itsplit 1
- acceleration/energy drift too large 1.91622118208430
- 11.1703559507126 split increased to 2 itime 681446
- itsplit 1
- acceleration/energy drift too large 4.57705061173539
- 14.3664376808430 split increased to 2 itime 683924
- itsplit 1
- acceleration/energy drift too large 1.97249654562396
- 11.7923083838066 split increased to 2 itime 684384
- itsplit 1
- acceleration/energy drift too large 8.12680825839594
- 28.9666812627199 split increased to 2 itime 686146
- itsplit 1
- acceleration/energy drift too large 2.55427706453296
- 12.6494709608410 split increased to 2 itime 687873
- itsplit 1
-Velocities reset to random values, time 137999.80
- acceleration/energy drift too large 6.94426503016089
- 15.8636716111209 split increased to 2 itime 694392
- itsplit 1
- acceleration/energy drift too large 1.96500965362388
- 10.0876678873697 split increased to 2 itime 694453
- itsplit 1
- acceleration/energy drift too large 6.23971174452310
- 25.9235606230153 split increased to 2 itime 695525
- itsplit 1
- acceleration/energy drift too large 3.08163056884440
- 10.4342316046758 split increased to 2 itime 695538
- itsplit 1
- acceleration/energy drift too large 2.85200186719036
- 18.5322970868536 split increased to 2 itime 696398
- itsplit 1
- acceleration/energy drift too large 4.24654882251796
- 11.4185391289499 split increased to 2 itime 696636
- itsplit 1
- acceleration/energy drift too large 4.73215626921589
- 10.2289063105993 split increased to 2 itime 697462
- itsplit 1
- acceleration/energy drift too large 1.78165399756171
- 13.6183408477237 split increased to 2 itime 697687
- itsplit 1
- acceleration/energy drift too large 4.28691596829781
- 13.3737144603561 split increased to 2 itime 699027
- itsplit 1
-Velocities reset to random values, time 139999.80
- REMD synchro at 700000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 290.355468750000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.42857 7
-ACC 2 260.00000 0.28571 7
-ACC 3 270.00000 0.42857 7
-ACC 4 280.00000 0.28571 7
-ACC 5 290.00000 0.42857 7
-ACC 6 300.00000 0.57143 7
-ACC 7 310.00000 0.71429 7
-ACC 8 320.00000 0.71429 7
-ACC 9 330.00000 0.14286 7
-ACC 10 340.00000 0.85714 7
-ACC 11 350.00000 0.85714 7
-ACC 12 360.00000 1.00000 7
-ACC 13 370.00000 0.85714 7
-ACC 14 380.00000 0.71429 7
-ACC 15 390.00000 1.00000 7
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 3.93472960083245
- 11.2063367947762 split increased to 2 itime 700377
- itsplit 1
- acceleration/energy drift too large 4.34428093560174
- 11.5481687411087 split increased to 2 itime 701134
- itsplit 1
- acceleration/energy drift too large 5.82641569686656
- 17.5363966801220 split increased to 2 itime 701580
- itsplit 1
- acceleration/energy drift too large 4.74069265554034
- 12.5834635520145 split increased to 2 itime 702405
- itsplit 1
- acceleration/energy drift too large 7.48848976579949
- 17.8288178141337 split increased to 2 itime 703489
- itsplit 1
- acceleration/energy drift too large 2.73600511314082
- 12.6577490393069 split increased to 2 itime 705695
- itsplit 1
- acceleration/energy drift too large 3.65119124475916
- 28.8921547736879 split increased to 2 itime 705807
- itsplit 1
- acceleration/energy drift too large 4.98157476772346
- 23.0666844208626 split increased to 2 itime 706670
- itsplit 1
- acceleration/energy drift too large 2.90355209805173
- 19.9868379888575 split increased to 2 itime 709441
- itsplit 1
- acceleration/energy drift too large 6.34791227156518
- 13.6682906605570 split increased to 2 itime 709710
- itsplit 1
- acceleration/energy drift too large 8.50503282573082
- 14.4688770915652 split increased to 2 itime 709952
- itsplit 1
- acceleration/energy drift too large 7.05888230745372
- 15.5270078331849 split increased to 2 itime 709983
- itsplit 1
- acceleration/energy drift too large 4.33375557263005
- 11.6208763934395 split increased to 2 itime 709985
- itsplit 1
- acceleration/energy drift too large 8.77636154693241
- 16.6451507405149 split increased to 2 itime 709995
- itsplit 1
-Velocities reset to random values, time 141999.80
- acceleration/energy drift too large 5.29487453182966
- 15.2837475649310 split increased to 2 itime 711927
- itsplit 1
- acceleration/energy drift too large 1.61408951237361
- 11.8179425920718 split increased to 2 itime 713638
- itsplit 1
- acceleration/energy drift too large 6.53144087097745
- 18.2881450731301 split increased to 2 itime 715625
- itsplit 1
- acceleration/energy drift too large 4.98297102709200
- 12.3967526538540 split increased to 2 itime 715885
- itsplit 1
- acceleration/energy drift too large 6.61458692229760
- 25.0642180809315 split increased to 2 itime 717707
- itsplit 1
- acceleration/energy drift too large 7.88661909821306
- 18.9512365014740 split increased to 2 itime 719072
- itsplit 1
- acceleration/energy drift too large 2.96965421226421
- 11.6573800263961 split increased to 2 itime 719847
- itsplit 1
-Velocities reset to random values, time 143999.80
- acceleration/energy drift too large 5.32646839703920
- 13.5606256341661 split increased to 2 itime 721620
- itsplit 1
- acceleration/energy drift too large 6.29605706141192
- 19.3975354963952 split increased to 2 itime 725117
- itsplit 1
- acceleration/energy drift too large 6.87534575421433
- 14.2132924198026 split increased to 2 itime 725199
- itsplit 1
- acceleration/energy drift too large 7.93503479211159
- 10.1457532084715 split increased to 2 itime 726782
- itsplit 1
- acceleration/energy drift too large 5.73106854706756
- 11.9473961093287 split increased to 2 itime 727155
- itsplit 1
- acceleration/energy drift too large 5.86881620959184
- 16.2956370169348 split increased to 2 itime 727783
- itsplit 1
-Velocities reset to random values, time 145999.80
- acceleration/energy drift too large 5.68155995086396
- 12.8716171152305 split increased to 2 itime 733764
- itsplit 1
- acceleration/energy drift too large 5.89637655810470
- 22.4585358032075 split increased to 2 itime 734317
- itsplit 1
- acceleration/energy drift too large 4.38946697000217
- 13.2992698589204 split increased to 2 itime 735481
- itsplit 1
- acceleration/energy drift too large 2.54784871949555
- 17.4560434088089 split increased to 2 itime 735610
- itsplit 1
- acceleration/energy drift too large 7.75177241787974
- 25.5505449219941 split increased to 2 itime 735611
- itsplit 1
-Velocities reset to random values, time 147999.80
- acceleration/energy drift too large 7.72491739431766
- 35.0724632154724 split increased to 2 itime 740185
- itsplit 1
- acceleration/energy drift too large 2.77675944803162
- 17.4632744496337 split increased to 2 itime 743430
- itsplit 1
- acceleration/energy drift too large 2.71439396112492
- 12.0497533900353 split increased to 2 itime 743461
- itsplit 1
- acceleration/energy drift too large 4.33665903249174
- 10.0862823369909 split increased to 2 itime 743482
- itsplit 1
- acceleration/energy drift too large 2.18579483653158
- 18.0426516663185 split increased to 2 itime 744188
- itsplit 1
- acceleration/energy drift too large 8.43338489883138
- 48.6453076961397 split increased to 2 itime 744649
- itsplit 1
- acceleration/energy drift too large 6.60414762543752
- 18.8221701651620 split increased to 2 itime 744960
- itsplit 1
- acceleration/energy drift too large 6.82388857970415
- 16.7034708258202 split increased to 2 itime 747389
- itsplit 1
- acceleration/energy drift too large 4.24577791377603
- 11.7151816091767 split increased to 2 itime 748125
- itsplit 1
-Velocities reset to random values, time 149999.80
- acceleration/energy drift too large 14.2580341642123
- 68.0425850143622 split increased to 2 itime 750036
- itsplit 1
- acceleration/energy drift too large 1.37734718709133
- 12.3715433735723 split increased to 2 itime 750098
- itsplit 1
- acceleration/energy drift too large 2.14819944339201
- 19.0503035730486 split increased to 2 itime 751906
- itsplit 1
- acceleration/energy drift too large 5.83489678404588
- 17.2629224217329 split increased to 2 itime 752662
- itsplit 1
- acceleration/energy drift too large 2.23243631458889
- 10.8104764541568 split increased to 2 itime 753797
- itsplit 1
- acceleration/energy drift too large 5.09947780824544
- 13.4010978902820 split increased to 2 itime 754466
- itsplit 1
- acceleration/energy drift too large 5.07879120725615
- 12.2359838318543 split increased to 2 itime 755875
- itsplit 1
- acceleration/energy drift too large 8.95906921437676
- 34.9324559384845 split increased to 2 itime 756505
- itsplit 1
- acceleration/energy drift too large 3.92969734770630
- 13.2801363309280 split increased to 2 itime 757695
- itsplit 1
- acceleration/energy drift too large 12.1286059623756
- 69.3661231273822 split increased to 2 itime 758473
- itsplit 1
-Velocities reset to random values, time 151999.80
- acceleration/energy drift too large 2.38956194335038
- 13.4824251234111 split increased to 2 itime 761283
- itsplit 1
- acceleration/energy drift too large 6.71335589701264
- 29.9995440804558 split increased to 2 itime 761313
- itsplit 1
- acceleration/energy drift too large 2.60381034694572
- 19.8174050912151 split increased to 2 itime 761367
- itsplit 1
- acceleration/energy drift too large 5.35912210985763
- 11.5704300826650 split increased to 2 itime 761377
- itsplit 1
- acceleration/energy drift too large 7.02612688452159
- 24.2981219904154 split increased to 2 itime 761640
- itsplit 1
- acceleration/energy drift too large 3.30210232429247
- 21.0520994855872 split increased to 2 itime 762305
- itsplit 1
- acceleration/energy drift too large 5.70974440002933
- 12.6434879020145 split increased to 2 itime 765075
- itsplit 1
- acceleration/energy drift too large 2.91805930866349
- 10.2705170089242 split increased to 2 itime 766754
- itsplit 1
- acceleration/energy drift too large 3.87827711722365
- 10.3833855869453 split increased to 2 itime 768017
- itsplit 1
-Velocities reset to random values, time 153999.80
- acceleration/energy drift too large 7.23304735491319
- 19.5503566674271 split increased to 2 itime 777319
- itsplit 1
- acceleration/energy drift too large 7.49808799816246
- 17.5046224532120 split increased to 2 itime 778011
- itsplit 1
- acceleration/energy drift too large 5.42546312700277
- 22.2799165999441 split increased to 2 itime 778696
- itsplit 1
- acceleration/energy drift too large 5.29167669695716
- 17.9690397516625 split increased to 2 itime 778773
- itsplit 1
-Velocities reset to random values, time 155999.80
- acceleration/energy drift too large 3.80278396587570
- 10.2057167982440 split increased to 2 itime 780340
- itsplit 1
- acceleration/energy drift too large 5.77447244578019
- 17.7661299519136 split increased to 2 itime 781365
- itsplit 1
- acceleration/energy drift too large 7.31269052253176
- 19.7831445138354 split increased to 2 itime 781492
- itsplit 1
- acceleration/energy drift too large 4.31697423507348
- 11.9400262614120 split increased to 2 itime 781824
- itsplit 1
- acceleration/energy drift too large 0.347356432252640
- 10.1932673423635 split increased to 2 itime 781825
- itsplit 1
- acceleration/energy drift too large 5.14786144935377
- 11.0889243004452 split increased to 2 itime 783548
- itsplit 1
- acceleration/energy drift too large 2.41326108064900
- 11.8803050399384 split increased to 4 itime 783548
- itsplit 1
- acceleration/energy drift too large 7.38892019473086
- 25.3696073905825 split increased to 2 itime 784069
- itsplit 1
- acceleration/energy drift too large 3.45160411183108
- 12.3357234331473 split increased to 2 itime 786092
- itsplit 1
- acceleration/energy drift too large 4.44535111718529
- 20.2183669461845 split increased to 2 itime 786385
- itsplit 1
- acceleration/energy drift too large 5.96001230229975
- 26.7635877251907 split increased to 2 itime 787503
- itsplit 1
-Velocities reset to random values, time 157999.80
- acceleration/energy drift too large 5.23548359761978
- 17.9114640456567 split increased to 2 itime 790651
- itsplit 1
- acceleration/energy drift too large 5.19874131998921
- 20.8276389678619 split increased to 2 itime 791576
- itsplit 1
- acceleration/energy drift too large 2.27027156472139
- 14.2373773395271 split increased to 2 itime 791720
- itsplit 1
- acceleration/energy drift too large 4.21481357532670
- 10.5182673748253 split increased to 2 itime 792410
- itsplit 1
- acceleration/energy drift too large 9.62747663514687
- 33.2828624009179 split increased to 2 itime 793407
- itsplit 1
- acceleration/energy drift too large 6.08595268147392
- 17.2183956122480 split increased to 2 itime 793762
- itsplit 1
- acceleration/energy drift too large 2.33187635002060
- 17.2973581161712 split increased to 2 itime 793846
- itsplit 1
- acceleration/energy drift too large 3.76374231425319
- 11.0863475859656 split increased to 2 itime 797548
- itsplit 1
-Velocities reset to random values, time 159999.80
- REMD synchro at 800000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 331.621093750000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.50000 8
-ACC 2 260.00000 0.25000 8
-ACC 3 270.00000 0.37500 8
-ACC 4 280.00000 0.25000 8
-ACC 5 290.00000 0.37500 8
-ACC 6 300.00000 0.62500 8
-ACC 7 310.00000 0.75000 8
-ACC 8 320.00000 0.75000 8
-ACC 9 330.00000 0.25000 8
-ACC 10 340.00000 0.87500 8
-ACC 11 350.00000 0.75000 8
-ACC 12 360.00000 0.87500 8
-ACC 13 370.00000 0.87500 8
-ACC 14 380.00000 0.75000 8
-ACC 15 390.00000 1.00000 8
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 4.08408958740091
- 12.4488236775417 split increased to 2 itime 800440
- itsplit 1
- acceleration/energy drift too large 3.12351915924261
- 11.5479193458302 split increased to 2 itime 801256
- itsplit 1
- acceleration/energy drift too large 4.76765323789805
- 13.7971758966707 split increased to 2 itime 802194
- itsplit 1
- acceleration/energy drift too large 7.19336682379580
- 16.4374505373611 split increased to 2 itime 805507
- itsplit 1
- acceleration/energy drift too large 4.20944490114535
- 12.6537934545908 split increased to 2 itime 805689
- itsplit 1
- acceleration/energy drift too large 3.45858800382427
- 10.2880432515098 split increased to 2 itime 806028
- itsplit 1
- acceleration/energy drift too large 5.66476398431336
- 15.1302639260121 split increased to 2 itime 808305
- itsplit 1
-Velocities reset to random values, time 161999.80
- acceleration/energy drift too large 6.47200256263873
- 28.7184629958246 split increased to 2 itime 811039
- itsplit 1
- acceleration/energy drift too large 2.44388243700491
- 10.5618779643494 split increased to 2 itime 811771
- itsplit 1
- acceleration/energy drift too large 5.08529166998655
- 24.3663441062480 split increased to 2 itime 813193
- itsplit 1
- acceleration/energy drift too large 7.33571159855923
- 35.3725925031465 split increased to 2 itime 814982
- itsplit 1
- acceleration/energy drift too large 7.68404272134721
- 30.3237702470528 split increased to 2 itime 816982
- itsplit 1
- acceleration/energy drift too large 5.10313454590048
- 17.4921742589240 split increased to 2 itime 818234
- itsplit 1
- acceleration/energy drift too large 7.98675736437558
- 30.5755774648578 split increased to 2 itime 819621
- itsplit 1
-Velocities reset to random values, time 163999.80
- acceleration/energy drift too large 4.78054324272918
- 11.1824332632478 split increased to 2 itime 820402
- itsplit 1
- acceleration/energy drift too large 3.26038963959499
- 20.2185218874292 split increased to 2 itime 823803
- itsplit 1
- acceleration/energy drift too large 5.82700272401535
- 22.2969032965753 split increased to 2 itime 829456
- itsplit 1
-Velocities reset to random values, time 165999.80
- acceleration/energy drift too large 4.33818208044453
- 15.7830111180855 split increased to 2 itime 830418
- itsplit 1
-Velocities reset to random values, time 167999.80
- acceleration/energy drift too large 9.41834978888285
- 39.7753471470065 split increased to 2 itime 840511
- itsplit 1
- acceleration/energy drift too large 5.54357869442185
- 13.7753319393231 split increased to 2 itime 844045
- itsplit 1
- acceleration/energy drift too large 8.78253291842823
- 37.1617187185735 split increased to 2 itime 844750
- itsplit 1
- acceleration/energy drift too large 7.71858191080219
- 23.5136351225193 split increased to 2 itime 846405
- itsplit 1
- acceleration/energy drift too large 4.43034239515480
- 11.7919290417298 split increased to 2 itime 847840
- itsplit 1
- acceleration/energy drift too large 8.87599084665895
- 21.5493505821429 split increased to 2 itime 848352
- itsplit 1
-Velocities reset to random values, time 169999.80
- acceleration/energy drift too large 8.43703375440349
- 26.1111376703467 split increased to 2 itime 850260
- itsplit 1
- acceleration/energy drift too large 2.41637898959447
- 11.9496115966891 split increased to 4 itime 850260
- itsplit 1
- acceleration/energy drift too large 3.65410582160430
- 28.9337075120477 split increased to 2 itime 857936
- itsplit 1
- acceleration/energy drift too large 6.38002562341255
- 20.5163193214104 split increased to 2 itime 857970
- itsplit 1
- acceleration/energy drift too large 3.03941011527822
- 12.5754059523026 split increased to 2 itime 858903
- itsplit 1
-Velocities reset to random values, time 171999.80
- acceleration/energy drift too large 5.09869595999513
- 17.2023674029247 split increased to 2 itime 861988
- itsplit 1
- acceleration/energy drift too large 3.16529716885340
- 22.3504973180927 split increased to 2 itime 863263
- itsplit 1
- acceleration/energy drift too large 3.94815827368737
- 20.9389938660938 split increased to 2 itime 868128
- itsplit 1
- acceleration/energy drift too large 2.82813693077582
- 10.0201144432299 split increased to 2 itime 868161
- itsplit 1
- acceleration/energy drift too large 2.97370644372922
- 14.7588956752508 split increased to 2 itime 868183
- itsplit 1
- acceleration/energy drift too large 3.96390719236278
- 15.7313795279113 split increased to 2 itime 868491
- itsplit 1
- acceleration/energy drift too large 4.49057827341746
- 12.2101803942524 split increased to 2 itime 868802
- itsplit 1
- acceleration/energy drift too large 4.62268156797011
- 20.3048498331502 split increased to 2 itime 868857
- itsplit 1
- acceleration/energy drift too large 2.82758781325957
- 10.2157271990151 split increased to 2 itime 868908
- itsplit 1
- acceleration/energy drift too large 6.13313732025728
- 27.7441966522601 split increased to 2 itime 869179
- itsplit 1
- acceleration/energy drift too large 3.97648386870646
- 23.2118831220007 split increased to 2 itime 869465
- itsplit 1
-Velocities reset to random values, time 173999.80
- acceleration/energy drift too large 3.95967950728212
- 12.1340881954239 split increased to 2 itime 871300
- itsplit 1
- acceleration/energy drift too large 6.84088379366927
- 13.5684652273753 split increased to 2 itime 871852
- itsplit 1
- acceleration/energy drift too large 5.54828041045013
- 16.9373733702985 split increased to 2 itime 875525
- itsplit 1
- acceleration/energy drift too large 4.06184948608980
- 20.8189093256982 split increased to 2 itime 876200
- itsplit 1
- acceleration/energy drift too large 6.38806491317628
- 10.4459065025896 split increased to 2 itime 876258
- itsplit 1
- acceleration/energy drift too large 4.30411225607038
- 18.0917827384928 split increased to 2 itime 877550
- itsplit 1
- acceleration/energy drift too large 2.94749119836904
- 21.3269540251211 split increased to 2 itime 877734
- itsplit 1
-Velocities reset to random values, time 175999.80
- acceleration/energy drift too large 2.16672268647222
- 10.4816245016139 split increased to 2 itime 880680
- itsplit 1
- acceleration/energy drift too large 4.86499489226901
- 13.8313415454886 split increased to 2 itime 882516
- itsplit 1
- acceleration/energy drift too large 5.78521891421254
- 24.0057929736009 split increased to 2 itime 885949
- itsplit 1
- acceleration/energy drift too large 7.93059285037192
- 22.7091408537575 split increased to 2 itime 886564
- itsplit 1
- acceleration/energy drift too large 5.12586774710923
- 18.4022433502917 split increased to 2 itime 888384
- itsplit 1
-Velocities reset to random values, time 177999.80
- acceleration/energy drift too large 14.1957988306399
- 83.7309233349541 split increased to 2 itime 892605
- itsplit 1
- acceleration/energy drift too large 2.63291726257252
- 11.8734554480515 split increased to 4 itime 892605
- itsplit 2
- acceleration/energy drift too large 7.07426533738856
- 14.1484554270492 split increased to 2 itime 892781
- itsplit 1
- acceleration/energy drift too large 4.58269544360829
- 10.6542840724855 split increased to 2 itime 894248
- itsplit 1
- acceleration/energy drift too large 7.44922169071775
- 25.1294768049739 split increased to 2 itime 894683
- itsplit 1
- acceleration/energy drift too large 4.91173938389667
- 12.9780056053374 split increased to 2 itime 894698
- itsplit 1
- acceleration/energy drift too large 1.87724879000168
- 10.9052408931456 split increased to 2 itime 894940
- itsplit 1
- acceleration/energy drift too large 3.98317317396835
- 11.4700191857306 split increased to 2 itime 896193
- itsplit 1
- acceleration/energy drift too large 4.84819647043968
- 17.7940787249061 split increased to 2 itime 897436
- itsplit 1
-Velocities reset to random values, time 179999.80
- REMD synchro at 900000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- REMD gather times= 372.859375000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.44444 9
-ACC 2 260.00000 0.22222 9
-ACC 3 270.00000 0.44444 9
-ACC 4 280.00000 0.22222 9
-ACC 5 290.00000 0.44444 9
-ACC 6 300.00000 0.66667 9
-ACC 7 310.00000 0.66667 9
-ACC 8 320.00000 0.66667 9
-ACC 9 330.00000 0.33333 9
-ACC 10 340.00000 0.88889 9
-ACC 11 350.00000 0.66667 9
-ACC 12 360.00000 0.88889 9
-ACC 13 370.00000 0.88889 9
-ACC 14 380.00000 0.66667 9
-ACC 15 390.00000 1.00000 9
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 6.80307774896243
- 19.3124234088704 split increased to 2 itime 900852
- itsplit 1
- acceleration/energy drift too large 4.41154721779829
- 11.0660768588015 split increased to 2 itime 901213
- itsplit 1
- acceleration/energy drift too large 8.27127214247565
- 21.9395778634232 split increased to 2 itime 902039
- itsplit 1
- acceleration/energy drift too large 8.04958420189117
- 18.8430910280835 split increased to 2 itime 902121
- itsplit 1
- acceleration/energy drift too large 6.51438711553797
- 28.2327236815445 split increased to 2 itime 902368
- itsplit 1
- acceleration/energy drift too large 8.42263868759753
- 24.8944174479372 split increased to 2 itime 902460
- itsplit 1
- acceleration/energy drift too large 11.3588797307148
- 57.0539232532797 split increased to 2 itime 904588
- itsplit 1
- acceleration/energy drift too large 5.40442018878542
- 14.1542559605059 split increased to 2 itime 906407
- itsplit 1
- acceleration/energy drift too large 9.47818274991936
- 41.9312323581368 split increased to 2 itime 907492
- itsplit 1
-Velocities reset to random values, time 181999.80
- acceleration/energy drift too large 4.14041007131799
- 13.6884763974237 split increased to 2 itime 910797
- itsplit 1
- acceleration/energy drift too large 8.96247910550203
- 38.3774101640457 split increased to 2 itime 911992
- itsplit 1
- acceleration/energy drift too large 5.19225712594980
- 14.1218085635234 split increased to 2 itime 913992
- itsplit 1
- acceleration/energy drift too large 1.55020123013803
- 11.2603696584587 split increased to 2 itime 913993
- itsplit 1
- acceleration/energy drift too large 3.67467600152415
- 11.1308439544382 split increased to 2 itime 918188
- itsplit 1
- acceleration/energy drift too large 5.87543829487982
- 17.5936735137630 split increased to 2 itime 919424
- itsplit 1
-Velocities reset to random values, time 183999.80
- acceleration/energy drift too large 6.89439736087552
- 20.5707366508991 split increased to 2 itime 922987
- itsplit 1
- acceleration/energy drift too large 3.39125331269946
- 10.1833163787719 split increased to 2 itime 922988
- itsplit 1
- acceleration/energy drift too large 2.67253249615859
- 10.8159939168896 split increased to 2 itime 924897
- itsplit 1
- acceleration/energy drift too large 5.63880238100149
- 16.2900850294096 split increased to 2 itime 925341
- itsplit 1
- acceleration/energy drift too large 2.79653612917923
- 13.8830502464221 split increased to 2 itime 926200
- itsplit 1
- acceleration/energy drift too large 5.12768293050376
- 21.6436258575712 split increased to 2 itime 927567
- itsplit 1
- acceleration/energy drift too large 4.07367099570602
- 10.9138107040253 split increased to 2 itime 928469
- itsplit 1
-Velocities reset to random values, time 185999.80
- acceleration/energy drift too large 7.38307613328744
- 11.1803944772985 split increased to 2 itime 931547
- itsplit 1
- acceleration/energy drift too large 9.14661026599905
- 14.4104795419354 split increased to 2 itime 931700
- itsplit 1
- acceleration/energy drift too large 4.57433378377475
- 14.0926698849211 split increased to 2 itime 933579
- itsplit 1
- acceleration/energy drift too large 2.66122761670839
- 24.9114328568537 split increased to 2 itime 934035
- itsplit 1
- acceleration/energy drift too large 5.57563407996959
- 11.8984071730631 split increased to 2 itime 935637
- itsplit 1
- acceleration/energy drift too large 4.48459049309447
- 21.5845871712041 split increased to 2 itime 936817
- itsplit 1
- acceleration/energy drift too large 2.68358932477076
- 10.1169163748936 split increased to 2 itime 936886
- itsplit 1
- acceleration/energy drift too large 3.86002415528629
- 12.7298671994907 split increased to 2 itime 936949
- itsplit 1
- acceleration/energy drift too large 10.6806997240932
- 48.8333433889083 split increased to 2 itime 936978
- itsplit 1
- acceleration/energy drift too large 4.25858380303147
- 10.2062387533218 split increased to 2 itime 939117
- itsplit 1
-Velocities reset to random values, time 187999.80
- acceleration/energy drift too large 2.99806815885491
- 10.3670993394339 split increased to 2 itime 941410
- itsplit 1
- acceleration/energy drift too large 6.95995718760027
- 17.0907910219986 split increased to 2 itime 941428
- itsplit 1
- acceleration/energy drift too large 3.96477544687776
- 11.0157340013351 split increased to 2 itime 942812
- itsplit 1
- acceleration/energy drift too large 2.78560378511364
- 11.6323713086335 split increased to 2 itime 943624
- itsplit 1
- acceleration/energy drift too large 1.97221965443574
- 10.6949309918516 split increased to 2 itime 943644
- itsplit 1
- acceleration/energy drift too large 3.64464312294482
- 11.3120479758894 split increased to 2 itime 943652
- itsplit 1
- acceleration/energy drift too large 2.17215144108547
- 10.4015522824314 split increased to 2 itime 943664
- itsplit 1
- acceleration/energy drift too large 7.54008567621025
- 21.1876185890778 split increased to 2 itime 947556
- itsplit 1
- acceleration/energy drift too large 11.9230373309006
- 60.5829946916903 split increased to 2 itime 948426
- itsplit 1
-Velocities reset to random values, time 189999.80
- acceleration/energy drift too large 6.06250980515307
- 13.5866356014714 split increased to 2 itime 951686
- itsplit 1
- acceleration/energy drift too large 2.12344590097711
- 12.3837011834801 split increased to 2 itime 951687
- itsplit 1
- acceleration/energy drift too large 4.81968949558441
- 13.3788454534942 split increased to 2 itime 952513
- itsplit 1
- acceleration/energy drift too large 4.51771913971148
- 24.2126892886667 split increased to 2 itime 955166
- itsplit 1
- acceleration/energy drift too large 5.22078357207322
- 12.4267415109033 split increased to 2 itime 955995
- itsplit 1
- acceleration/energy drift too large 2.54677460115570
- 11.6134852033933 split increased to 2 itime 958855
- itsplit 1
- acceleration/energy drift too large 8.10787151072794
- 15.6697666769298 split increased to 2 itime 959052
- itsplit 1
- acceleration/energy drift too large 7.04072136801924
- 13.8436660350887 split increased to 2 itime 959064
- itsplit 1
-Velocities reset to random values, time 191999.80
- acceleration/energy drift too large 4.03928217835760
- 10.1170361144387 split increased to 2 itime 960653
- itsplit 1
- acceleration/energy drift too large 1.76534673599795
- 13.3132309790743 split increased to 2 itime 961547
- itsplit 1
- acceleration/energy drift too large 2.45359165847183
- 12.5303780656618 split increased to 2 itime 961548
- itsplit 1
- acceleration/energy drift too large 4.18587959210560
- 11.7105194463004 split increased to 2 itime 962421
- itsplit 1
- acceleration/energy drift too large 2.97981664943223
- 19.8803368857843 split increased to 2 itime 963065
- itsplit 1
- acceleration/energy drift too large 6.30789144398029
- 18.7157557059132 split increased to 2 itime 963551
- itsplit 1
- acceleration/energy drift too large 5.11699708651645
- 11.4790181720050 split increased to 2 itime 963664
- itsplit 1
- acceleration/energy drift too large 5.87497660521767
- 22.3171823535461 split increased to 2 itime 964148
- itsplit 1
- acceleration/energy drift too large 2.97653781375550
- 21.1442853290830 split increased to 2 itime 964820
- itsplit 1
- acceleration/energy drift too large 3.63473393819300
- 10.1700217763226 split increased to 2 itime 967154
- itsplit 1
- acceleration/energy drift too large 10.7041710437672
- 54.8906400960495 split increased to 2 itime 968155
- itsplit 1
- acceleration/energy drift too large 2.37077394741869
- 13.1446481682347 split increased to 2 itime 969729
- itsplit 1
-Velocities reset to random values, time 193999.80
- acceleration/energy drift too large 2.51683209829565
- 13.7103742175068 split increased to 2 itime 970048
- itsplit 1
- acceleration/energy drift too large 2.47129543399149
- 12.7009963135846 split increased to 2 itime 970969
- itsplit 1
- acceleration/energy drift too large 4.34902140828444
- 15.6155927190299 split increased to 2 itime 971020
- itsplit 1
- acceleration/energy drift too large 2.27334650823075
- 11.1697735787551 split increased to 2 itime 971056
- itsplit 1
- acceleration/energy drift too large 7.03050146862214
- 20.7278137426450 split increased to 2 itime 971289
- itsplit 1
- acceleration/energy drift too large 2.82355440155670
- 10.7175078002837 split increased to 2 itime 971329
- itsplit 1
- acceleration/energy drift too large 1.74196085390996
- 10.0783949574867 split increased to 2 itime 971404
- itsplit 1
- acceleration/energy drift too large 2.64241839419164
- 10.3992457144291 split increased to 2 itime 971456
- itsplit 1
- acceleration/energy drift too large 2.79979766757045
- 10.0970445429678 split increased to 2 itime 971461
- itsplit 1
- acceleration/energy drift too large 7.28424350355136
- 27.9143801763084 split increased to 2 itime 974239
- itsplit 1
- acceleration/energy drift too large 6.77088601301388
- 17.8048840964558 split increased to 2 itime 974768
- itsplit 1
- acceleration/energy drift too large 3.41386834696525
- 18.7708967601219 split increased to 2 itime 975371
- itsplit 1
- acceleration/energy drift too large 5.64915319002032
- 19.7791371229969 split increased to 2 itime 976398
- itsplit 1
- acceleration/energy drift too large 2.19824426915873
- 13.7488292455081 split increased to 2 itime 976399
- itsplit 1
- acceleration/energy drift too large 3.40026348768391
- 11.6355733357343 split increased to 2 itime 977211
- itsplit 1
- acceleration/energy drift too large 4.62967632892734
- 25.9496933402413 split increased to 2 itime 977298
- itsplit 1
- acceleration/energy drift too large 4.25437884762082
- 12.7948437978389 split increased to 2 itime 977367
- itsplit 1
- acceleration/energy drift too large 9.94726087019807
- 31.8640676380020 split increased to 2 itime 979575
- itsplit 1
- acceleration/energy drift too large 8.40906112675185
- 23.8825372491426 split increased to 2 itime 979666
- itsplit 1
- acceleration/energy drift too large 4.92768374585870
- 11.8255044210021 split increased to 2 itime 979974
- itsplit 1
-Velocities reset to random values, time 195999.80
- acceleration/energy drift too large 7.19092710727202
- 21.4155174017609 split increased to 2 itime 980160
- itsplit 1
- acceleration/energy drift too large 8.83714967451627
- 13.6365806970922 split increased to 2 itime 980182
- itsplit 1
- acceleration/energy drift too large 6.33340887021015
- 14.4224467611517 split increased to 2 itime 980385
- itsplit 1
- acceleration/energy drift too large 6.13045624251346
- 15.4198344809008 split increased to 2 itime 980497
- itsplit 1
- acceleration/energy drift too large 3.47999039597566
- 15.6363206461745 split increased to 4 itime 980497
- itsplit 1
- acceleration/energy drift too large 9.69278117428418
- 29.5493747110829 split increased to 2 itime 980816
- itsplit 1
- acceleration/energy drift too large 2.88338361369947
- 10.5330328744217 split increased to 2 itime 981025
- itsplit 1
- acceleration/energy drift too large 1.75623295445173
- 10.0149509658342 split increased to 2 itime 981075
- itsplit 1
- acceleration/energy drift too large 5.90602929463566
- 15.7916821896797 split increased to 2 itime 981966
- itsplit 1
- acceleration/energy drift too large 6.62225656027006
- 18.2322309048501 split increased to 2 itime 985370
- itsplit 1
- acceleration/energy drift too large 2.43500865576060
- 10.3662887311496 split increased to 2 itime 985510
- itsplit 1
- acceleration/energy drift too large 1.83401550880990
- 10.0080430305350 split increased to 2 itime 985535
- itsplit 1
- acceleration/energy drift too large 6.00730096517442
- 16.1516098305455 split increased to 2 itime 986308
- itsplit 1
- acceleration/energy drift too large 9.54776854687486
- 31.2729096382561 split increased to 2 itime 986618
- itsplit 1
- acceleration/energy drift too large 1.71904169356812
- 12.9418097180014 split increased to 2 itime 986619
- itsplit 1
- acceleration/energy drift too large 3.87813960977231
- 17.4025074019065 split increased to 2 itime 987731
- itsplit 1
- acceleration/energy drift too large 6.84591415884719
- 30.2275212768287 split increased to 2 itime 988481
- itsplit 1
- acceleration/energy drift too large 3.31590013256418
- 12.3335526564077 split increased to 2 itime 988541
- itsplit 1
- acceleration/energy drift too large 5.20933045288123
- 10.8296380310782 split increased to 2 itime 988706
- itsplit 1
- acceleration/energy drift too large 3.31087648100204
- 22.9818506843464 split increased to 2 itime 989255
- itsplit 1
-Velocities reset to random values, time 197999.80
- acceleration/energy drift too large 9.11256032554574
- 39.9633884874971 split increased to 2 itime 991843
- itsplit 1
- acceleration/energy drift too large 2.79671407956713
- 11.0466130770807 split increased to 2 itime 995399
- itsplit 1
- acceleration/energy drift too large 3.32735704281660
- 26.0476439871136 split increased to 2 itime 995850
- itsplit 1
- acceleration/energy drift too large 5.70606494329088
- 18.9232877605009 split increased to 2 itime 996165
- itsplit 1
- acceleration/energy drift too large 2.15313495296238
- 10.7163317384939 split increased to 2 itime 997693
- itsplit 1
- acceleration/energy drift too large 3.52595136620705
- 15.6035016261854 split increased to 2 itime 997746
- itsplit 1
- acceleration/energy drift too large 2.95330354173708
- 10.6437617973183 split increased to 2 itime 997894
- itsplit 1
- acceleration/energy drift too large 4.95726442868944
- 11.3582533885453 split increased to 2 itime 998796
- itsplit 1
- acceleration/energy drift too large 13.3049159475383
- 61.0775050886759 split increased to 2 itime 998832
- itsplit 1
- acceleration/energy drift too large 2.55159374061974
- 24.5946327373787 split increased to 2 itime 998833
- itsplit 1
- acceleration/energy drift too large 4.59810549927951
- 12.5766521811184 split increased to 2 itime 998836
- itsplit 1
- acceleration/energy drift too large 3.53113800926296
- 10.4074034296021 split increased to 2 itime 998951
- itsplit 1
- acceleration/energy drift too large 6.00947711161932
- 13.4096161189907 split increased to 2 itime 999302
- itsplit 1
-Velocities reset to random values, time 199999.80
- REMD synchro at 1000000
- ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
- MIN ii_write= 1
- writing restart at the end of run
-
-
-=================================== Timing ===================================
-
- MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.78145E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 4.14180E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 414.195312500000 sec
projects / unres.git / blobdiff