+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1L2Y_REMD.inp
- Output file : 1L2Y_REMD.out_GB000
-
- Sidechain potential file :
- /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
- SCp potential file : /users/adam/unres//PARAM/scp.parm
- Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/adam/unres//PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm
- Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm
- Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm
- Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm
- Threading database : /users/adam/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 62
- compiled Sun May 13 16:07:22 2012
- compiled by adam@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 = -O3 -ip -w
- 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:
- 2.715579995864751E-017 -7.248352620541251E-018 6.125368411725001E-019
-
-
- 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 2.45063594146020
- 30.2648668362770 split increased to 2 itime 1
- itsplit 1
- acceleration/energy drift too large 3.55123039307981
- 23.1893576707994 split increased to 2 itime 2
- itsplit 1
- acceleration/energy drift too large 2.68872839165869
- 16.4661193949381 split increased to 2 itime 4
- itsplit 1
- acceleration/energy drift too large 4.36235958005115
- 20.2655532943208 split increased to 2 itime 5
- itsplit 1
- acceleration/energy drift too large 4.44785581685517
- 12.4814465819731 split increased to 2 itime 6
- itsplit 1
- acceleration/energy drift too large 1.45930770657716
- 11.9792814219840 split increased to 2 itime 7
- itsplit 1
- acceleration/energy drift too large 4.78645908039624
- 35.1580337534984 split increased to 2 itime 35
- itsplit 1
- acceleration/energy drift too large 3.48903501812187
- 12.3849779725604 split increased to 2 itime 124
- itsplit 1
- acceleration/energy drift too large 6.17439974864359
- 17.2441700127245 split increased to 2 itime 566
- itsplit 1
- acceleration/energy drift too large 4.26322798414598
- 29.4227626386828 split increased to 2 itime 2792
- itsplit 1
- acceleration/energy drift too large 8.05709928894691
- 24.8731000061786 split increased to 2 itime 4623
- itsplit 1
- acceleration/energy drift too large 5.70588580661174
- 14.2962212933154 split increased to 2 itime 5558
- itsplit 1
- acceleration/energy drift too large 4.09195367467264
- 11.2257975319880 split increased to 2 itime 5869
- itsplit 1
- acceleration/energy drift too large 5.25461982317649
- 13.0196823581335 split increased to 2 itime 5895
- itsplit 1
- acceleration/energy drift too large 10.0539154656168
- 44.2028744952343 split increased to 2 itime 6522
- itsplit 1
- acceleration/energy drift too large 2.31767808837236
- 14.4399822900730 split increased to 2 itime 6716
- itsplit 1
- acceleration/energy drift too large 8.87425380930365
- 29.0039656132960 split increased to 2 itime 7248
- itsplit 1
- acceleration/energy drift too large 4.73126490449482
- 12.3493778645183 split increased to 2 itime 8844
- itsplit 1
- acceleration/energy drift too large 1.99102672286680
- 10.5675100729127 split increased to 2 itime 9424
- itsplit 1
-Velocities reset to random values, time 1999.80
- acceleration/energy drift too large 4.58362335402096
- 14.0172775562281 split increased to 2 itime 12666
- itsplit 1
- acceleration/energy drift too large 5.22844254784862
- 15.3461489441536 split increased to 2 itime 12818
- itsplit 1
- acceleration/energy drift too large 1.82262990636730
- 12.3151750113268 split increased to 2 itime 12993
- itsplit 1
- acceleration/energy drift too large 2.50057193656713
- 10.1777126441363 split increased to 2 itime 13817
- itsplit 1
- acceleration/energy drift too large 5.26271775921505
- 13.0205125069509 split increased to 2 itime 14385
- itsplit 1
- acceleration/energy drift too large 2.22331299564014
- 10.6731577631261 split increased to 2 itime 14925
- itsplit 1
- acceleration/energy drift too large 5.38613189433752
- 11.4953098178897 split increased to 2 itime 16357
- itsplit 1
- acceleration/energy drift too large 2.85334180367225
- 10.4054852060492 split increased to 2 itime 16664
- itsplit 1
- acceleration/energy drift too large 4.77226631587378
- 10.0166003786958 split increased to 2 itime 17641
- itsplit 1
- acceleration/energy drift too large 7.18486875744236
- 24.0874762624312 split increased to 2 itime 19211
- itsplit 1
-Velocities reset to random values, time 3999.80
- acceleration/energy drift too large 2.76118247700938
- 11.5869162485393 split increased to 2 itime 20936
- itsplit 1
- acceleration/energy drift too large 6.23363865746886
- 18.6015383955209 split increased to 2 itime 21590
- itsplit 1
- acceleration/energy drift too large 1.41251545123335
- 10.5129764012653 split increased to 2 itime 21591
- itsplit 1
- acceleration/energy drift too large 2.75471085348598
- 14.9248626838873 split increased to 2 itime 22737
- itsplit 1
- acceleration/energy drift too large 5.91463319796109
- 18.4245915940256 split increased to 2 itime 24745
- itsplit 1
- acceleration/energy drift too large 3.27156728461440
- 21.3850594902965 split increased to 2 itime 26791
- itsplit 1
- acceleration/energy drift too large 3.54152246315015
- 14.4878282886792 split increased to 2 itime 28182
- itsplit 1
- acceleration/energy drift too large 2.26961084867284
- 12.9103232245608 split increased to 2 itime 29427
- itsplit 1
-Velocities reset to random values, time 5999.80
- acceleration/energy drift too large 7.71649850266347
- 17.8073559837711 split increased to 2 itime 30049
- itsplit 1
- acceleration/energy drift too large 3.97968189913828
- 13.7012383207568 split increased to 2 itime 30830
- itsplit 1
- acceleration/energy drift too large 3.73343848359344
- 13.7916438116659 split increased to 2 itime 32655
- itsplit 1
- acceleration/energy drift too large 2.26663491113286
- 13.0533158939566 split increased to 2 itime 32960
- itsplit 1
-Velocities reset to random values, time 7999.80
- acceleration/energy drift too large 10.2272478508141
- 51.0620376502164 split increased to 2 itime 41735
- itsplit 1
- acceleration/energy drift too large 7.34189482327403
- 24.6550896869989 split increased to 2 itime 42499
- itsplit 1
- acceleration/energy drift too large 3.38542570180131
- 12.2221674067300 split increased to 2 itime 42901
- itsplit 1
- acceleration/energy drift too large 11.2079035931813
- 57.1586678138241 split increased to 2 itime 43490
- itsplit 1
- acceleration/energy drift too large 4.04304653455460
- 18.5459809986434 split increased to 2 itime 44544
- itsplit 1
- acceleration/energy drift too large 7.72035312686289
- 24.9868158039625 split increased to 2 itime 45177
- itsplit 1
- acceleration/energy drift too large 4.34899542723403
- 16.9449291424079 split increased to 2 itime 45182
- itsplit 1
- acceleration/energy drift too large 3.80242877493467
- 19.9908322838560 split increased to 2 itime 47229
- itsplit 1
- acceleration/energy drift too large 2.43522748754176
- 11.1407679330580 split increased to 2 itime 48056
- itsplit 1
- acceleration/energy drift too large 7.40190970834492
- 16.3449319244533 split increased to 2 itime 48603
- itsplit 1
- acceleration/energy drift too large 4.20518494209941
- 10.2290085582975 split increased to 2 itime 48993
- itsplit 1
- acceleration/energy drift too large 6.41487026475852
- 16.8313808272919 split increased to 2 itime 49631
- itsplit 1
-Velocities reset to random values, time 9999.80
- acceleration/energy drift too large 1.58487717696334
- 10.7212736542107 split increased to 2 itime 51070
- itsplit 1
- acceleration/energy drift too large 2.48729851179074
- 12.7986416660483 split increased to 2 itime 51846
- itsplit 1
- acceleration/energy drift too large 11.4576638990693
- 63.3816971413829 split increased to 2 itime 52253
- itsplit 1
- acceleration/energy drift too large 2.42810091172543
- 16.9629860623230 split increased to 2 itime 52254
- itsplit 1
- acceleration/energy drift too large 5.55826454459671
- 15.5767611330026 split increased to 2 itime 52353
- itsplit 1
- acceleration/energy drift too large 6.31128087204321
- 13.9365191425724 split increased to 2 itime 54159
- itsplit 1
- acceleration/energy drift too large 5.16175960923982
- 27.1744730449919 split increased to 2 itime 54222
- itsplit 1
- acceleration/energy drift too large 7.64675950776908
- 20.3493935665896 split increased to 2 itime 54849
- itsplit 1
- acceleration/energy drift too large 6.17693197497629
- 13.5946241445626 split increased to 2 itime 57277
- itsplit 1
-Velocities reset to random values, time 11999.80
- acceleration/energy drift too large 6.04161411128913
- 13.8963834164425 split increased to 2 itime 61429
- itsplit 1
- acceleration/energy drift too large 3.84291328760816
- 10.1754696640553 split increased to 2 itime 62155
- itsplit 1
- acceleration/energy drift too large 2.28474853752050
- 15.8493127212477 split increased to 2 itime 63027
- itsplit 1
- acceleration/energy drift too large 3.33918937578584
- 14.0889711393740 split increased to 2 itime 64278
- itsplit 1
- acceleration/energy drift too large 3.96423821746533
- 10.2441286637972 split increased to 2 itime 66380
- itsplit 1
- acceleration/energy drift too large 3.25106563760068
- 24.6867846977113 split increased to 2 itime 66975
- itsplit 1
- acceleration/energy drift too large 2.75352893033326
- 19.7936487683326 split increased to 2 itime 67029
- itsplit 1
- acceleration/energy drift too large 7.13253544220628
- 19.2799243747448 split increased to 2 itime 67064
- itsplit 1
- acceleration/energy drift too large 5.79226181484969
- 14.2994558751836 split increased to 2 itime 67427
- itsplit 1
- acceleration/energy drift too large 3.60876406822577
- 10.2388337571817 split increased to 2 itime 68776
- itsplit 1
- acceleration/energy drift too large 2.40274046345887
- 11.0813103107384 split increased to 2 itime 68871
- itsplit 1
- acceleration/energy drift too large 6.26790985102664
- 16.8582712348360 split increased to 2 itime 69778
- itsplit 1
-Velocities reset to random values, time 13999.80
- acceleration/energy drift too large 4.91733834731869
- 21.6634942912416 split increased to 2 itime 70962
- itsplit 1
- acceleration/energy drift too large 5.79001914171994
- 10.8993211382899 split increased to 2 itime 73344
- itsplit 1
- acceleration/energy drift too large 3.68254836021802
- 16.4563958311972 split increased to 2 itime 73665
- itsplit 1
- acceleration/energy drift too large 3.45532546646789
- 23.3613715497360 split increased to 2 itime 74990
- itsplit 1
- acceleration/energy drift too large 6.13635919619488
- 18.5401285476581 split increased to 2 itime 76859
- itsplit 1
- acceleration/energy drift too large 6.87151130627845
- 18.8548394757896 split increased to 2 itime 77050
- itsplit 1
- acceleration/energy drift too large 4.28154290814799
- 17.1109357840038 split increased to 2 itime 77575
- itsplit 1
- acceleration/energy drift too large 3.40781318246054
- 11.0908932964902 split increased to 2 itime 77672
- itsplit 1
- acceleration/energy drift too large 10.3873117083375
- 40.8587371553500 split increased to 2 itime 77789
- itsplit 1
- acceleration/energy drift too large 2.14464471672795
- 11.8587422689643 split increased to 2 itime 77790
- itsplit 1
- acceleration/energy drift too large 6.25230039647147
- 14.5801930837169 split increased to 2 itime 77862
- itsplit 1
- acceleration/energy drift too large 4.24968861698396
- 13.6567719184114 split increased to 2 itime 78200
- itsplit 1
-Velocities reset to random values, time 15999.80
- acceleration/energy drift too large 13.1141659483221
- 69.1395602424480 split increased to 2 itime 80817
- itsplit 1
- acceleration/energy drift too large 3.91223379863365
- 12.7362860381112 split increased to 2 itime 80865
- itsplit 1
- acceleration/energy drift too large 5.51093838390477
- 12.2530883525161 split increased to 2 itime 80925
- itsplit 1
- acceleration/energy drift too large 4.57031026709038
- 13.7067506810398 split increased to 2 itime 81687
- itsplit 1
- acceleration/energy drift too large 8.65456935304419
- 36.0666379557614 split increased to 2 itime 82775
- itsplit 1
- acceleration/energy drift too large 3.43631935716064
- 17.4089364271753 split increased to 2 itime 82951
- itsplit 1
- acceleration/energy drift too large 1.79521171017922
- 12.3527142800928 split increased to 2 itime 83073
- itsplit 1
- acceleration/energy drift too large 9.93257088611876
- 52.7089595995980 split increased to 2 itime 83746
- itsplit 1
- acceleration/energy drift too large 2.51284077045022
- 28.1947389501806 split increased to 2 itime 83747
- itsplit 1
- acceleration/energy drift too large 9.86094869589410
- 57.1547882019347 split increased to 2 itime 83842
- itsplit 1
- acceleration/energy drift too large 11.6490479866609
- 44.1232813537605 split increased to 2 itime 84896
- itsplit 1
- acceleration/energy drift too large 2.38344546521977
- 14.8174164401760 split increased to 2 itime 84897
- itsplit 1
- acceleration/energy drift too large 7.43099319896510
- 27.5034346118822 split increased to 2 itime 85985
- itsplit 1
- acceleration/energy drift too large 7.93068788353024
- 25.2981897829692 split increased to 2 itime 89407
- itsplit 1
- acceleration/energy drift too large 7.88082487806058
- 29.5554072108418 split increased to 2 itime 89802
- itsplit 1
-Velocities reset to random values, time 17999.80
- acceleration/energy drift too large 6.44480847945492
- 21.1790577648411 split increased to 2 itime 93298
- itsplit 1
- acceleration/energy drift too large 2.18541783201846
- 13.4921086850343 split increased to 2 itime 93917
- itsplit 1
- acceleration/energy drift too large 2.10867157793055
- 12.8262537529640 split increased to 2 itime 95288
- itsplit 1
- acceleration/energy drift too large 5.56737649914396
- 19.8142665709726 split increased to 2 itime 97445
- 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= 33.0312500000000 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 1.00000 1
-ACC 3 270.00000 0.00000 1
-ACC 4 280.00000 1.00000 1
-ACC 5 290.00000 0.00000 1
-ACC 6 300.00000 1.00000 1
-ACC 7 310.00000 0.00000 1
-ACC 8 320.00000 1.00000 1
-ACC 9 330.00000 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 1.00000 1
-ACC 14 380.00000 0.00000 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 7.47751875862093
- 25.5449713464121 split increased to 2 itime 100514
- itsplit 1
- acceleration/energy drift too large 4.07864525408062
- 10.9735912764235 split increased to 2 itime 101180
- itsplit 1
- acceleration/energy drift too large 5.44169258141506
- 13.9981586755443 split increased to 2 itime 101649
- itsplit 1
- acceleration/energy drift too large 5.84596412995461
- 20.9296218959883 split increased to 2 itime 103402
- itsplit 1
- acceleration/energy drift too large 3.72098345213532
- 31.3411412279215 split increased to 2 itime 104808
- itsplit 1
- acceleration/energy drift too large 11.2898137721479
- 60.9896698403549 split increased to 2 itime 107084
- itsplit 1
-Velocities reset to random values, time 21999.80
- acceleration/energy drift too large 4.40865361374287
- 14.2579424030985 split increased to 2 itime 111821
- itsplit 1
- acceleration/energy drift too large 6.16713787185276
- 10.8523195397016 split increased to 2 itime 113358
- itsplit 1
- acceleration/energy drift too large 5.59105089622593
- 14.6341534422653 split increased to 2 itime 116315
- itsplit 1
- acceleration/energy drift too large 2.08126745068321
- 13.5841017378972 split increased to 2 itime 117479
- itsplit 1
- acceleration/energy drift too large 11.3964583290280
- 63.5542959967667 split increased to 2 itime 117822
- itsplit 1
- acceleration/energy drift too large 7.93532310808588
- 24.7279347218759 split increased to 2 itime 117921
- itsplit 1
- acceleration/energy drift too large 2.58783009205759
- 11.4687547170133 split increased to 2 itime 119620
- itsplit 1
- acceleration/energy drift too large 13.3614421842744
- 78.9401795892064 split increased to 2 itime 119944
- itsplit 1
-Velocities reset to random values, time 23999.80
- acceleration/energy drift too large 9.35219129126635
- 46.0916077009836 split increased to 2 itime 122095
- itsplit 1
- acceleration/energy drift too large 5.39558567625896
- 12.8631347533727 split increased to 2 itime 123530
- itsplit 1
- acceleration/energy drift too large 5.52744402952823
- 13.5570984817836 split increased to 2 itime 123841
- itsplit 1
- acceleration/energy drift too large 5.02333906300500
- 17.7041782929329 split increased to 2 itime 126250
- itsplit 1
- acceleration/energy drift too large 9.00135975010131
- 26.8278467598703 split increased to 2 itime 128271
- itsplit 1
-Velocities reset to random values, time 25999.80
- acceleration/energy drift too large 2.90369319729736
- 18.6290356932018 split increased to 2 itime 131430
- itsplit 1
- acceleration/energy drift too large 5.19703791916983
- 10.3064512686059 split increased to 2 itime 133981
- itsplit 1
- acceleration/energy drift too large 4.32633470764754
- 15.9710726340007 split increased to 2 itime 134103
- itsplit 1
-Velocities reset to random values, time 27999.80
- acceleration/energy drift too large 12.1027000499844
- 72.2599914997127 split increased to 2 itime 140257
- itsplit 1
- acceleration/energy drift too large 2.38704217039407
- 11.9480346067532 split increased to 4 itime 140257
- itsplit 1
- acceleration/energy drift too large 2.69571353833265
- 22.9084017398372 split increased to 2 itime 143492
- itsplit 1
- acceleration/energy drift too large 4.41205703912584
- 11.5243929020828 split increased to 2 itime 144593
- itsplit 1
- acceleration/energy drift too large 3.74725743918734
- 28.3399417306612 split increased to 2 itime 145834
- itsplit 1
- acceleration/energy drift too large 9.47582033248301
- 39.0678182595833 split increased to 2 itime 146683
- itsplit 1
- acceleration/energy drift too large 7.66864074108466
- 26.7850516854001 split increased to 2 itime 148543
- itsplit 1
- acceleration/energy drift too large 5.16907715320873
- 13.4486569349165 split increased to 2 itime 149940
- itsplit 1
-Velocities reset to random values, time 29999.80
- acceleration/energy drift too large 6.55021944945666
- 17.8145413850905 split increased to 2 itime 152359
- itsplit 1
- acceleration/energy drift too large 4.49418684877101
- 14.0413531009880 split increased to 2 itime 155364
- itsplit 1
- acceleration/energy drift too large 7.82092466131203
- 15.2528944138096 split increased to 2 itime 155950
- itsplit 1
- acceleration/energy drift too large 7.62235478316594
- 13.0065853520451 split increased to 2 itime 156692
- itsplit 1
- acceleration/energy drift too large 2.40643466268650
- 10.0954332129897 split increased to 2 itime 156910
- itsplit 1
-Velocities reset to random values, time 31999.80
- acceleration/energy drift too large 7.35332891315433
- 28.4070895964848 split increased to 2 itime 161130
- itsplit 1
- acceleration/energy drift too large 1.54322312640791
- 11.3990763256420 split increased to 2 itime 161131
- itsplit 1
- acceleration/energy drift too large 3.34102187246166
- 20.4698491115587 split increased to 2 itime 161928
- itsplit 1
- acceleration/energy drift too large 2.82477416069976
- 22.7352647130894 split increased to 2 itime 163245
- itsplit 1
- acceleration/energy drift too large 4.07867339197659
- 17.4395403671786 split increased to 2 itime 163387
- itsplit 1
- acceleration/energy drift too large 5.54010701824379
- 10.4194400699046 split increased to 2 itime 163509
- itsplit 1
- acceleration/energy drift too large 8.99722073714139
- 37.3980232309123 split increased to 2 itime 164224
- itsplit 1
- acceleration/energy drift too large 3.51459462617278
- 12.0701996263724 split increased to 2 itime 164331
- itsplit 1
- acceleration/energy drift too large 3.00280395291864
- 11.0325758646670 split increased to 2 itime 164361
- itsplit 1
- acceleration/energy drift too large 5.64321751351440
- 12.9886846619072 split increased to 2 itime 167825
- itsplit 1
- acceleration/energy drift too large 3.93910733303676
- 15.4422590596853 split increased to 2 itime 168795
- itsplit 1
-Velocities reset to random values, time 33999.80
- acceleration/energy drift too large 5.33583379878574
- 19.4103935815173 split increased to 2 itime 174037
- itsplit 1
- acceleration/energy drift too large 6.84691446536164
- 27.7674989906776 split increased to 2 itime 174827
- itsplit 1
- acceleration/energy drift too large 2.59238965788831
- 12.2741641270197 split increased to 2 itime 178416
- itsplit 1
- acceleration/energy drift too large 2.66840583062836
- 13.9525103219437 split increased to 2 itime 178419
- itsplit 1
- acceleration/energy drift too large 11.2329321701859
- 57.3452680492286 split increased to 2 itime 178672
- itsplit 1
- acceleration/energy drift too large 4.55654245731672
- 17.7033972509772 split increased to 2 itime 178856
- itsplit 1
-Velocities reset to random values, time 35999.80
- acceleration/energy drift too large 5.88354877597427
- 13.7364753174062 split increased to 2 itime 180587
- itsplit 1
- acceleration/energy drift too large 7.09893521161183
- 19.6090709744255 split increased to 2 itime 182984
- itsplit 1
- acceleration/energy drift too large 4.14110955639075
- 10.9459986120418 split increased to 2 itime 183134
- itsplit 1
- acceleration/energy drift too large 2.89086588978128
- 21.1042847744719 split increased to 2 itime 186026
- itsplit 1
- acceleration/energy drift too large 7.23153334359751
- 16.5674917114068 split increased to 2 itime 186191
- itsplit 1
- acceleration/energy drift too large 3.43468477782184
- 26.5159253886503 split increased to 2 itime 186715
- itsplit 1
- acceleration/energy drift too large 9.06208103535362
- 24.3049832918958 split increased to 2 itime 189073
- itsplit 1
- acceleration/energy drift too large 7.62267091712175
- 17.4749221042404 split increased to 2 itime 189564
- itsplit 1
-Velocities reset to random values, time 37999.80
- acceleration/energy drift too large 4.96682565014359
- 13.2968307244120 split increased to 2 itime 191792
- itsplit 1
- acceleration/energy drift too large 4.33069639198321
- 11.2636291162189 split increased to 2 itime 195332
- itsplit 1
- acceleration/energy drift too large 9.84781303065440
- 48.5023933456022 split increased to 2 itime 195754
- itsplit 1
- acceleration/energy drift too large 2.27986823891657
- 10.8724913837531 split increased to 2 itime 195755
- itsplit 1
- acceleration/energy drift too large 6.40113761220497
- 11.3092049449880 split increased to 2 itime 197720
- itsplit 1
- acceleration/energy drift too large 5.80965436737274
- 13.5600545734404 split increased to 2 itime 198804
- 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= 66.1406250000000 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 2
-ACC 2 260.00000 1.00000 2
-ACC 3 270.00000 0.50000 2
-ACC 4 280.00000 0.50000 2
-ACC 5 290.00000 0.50000 2
-ACC 6 300.00000 1.00000 2
-ACC 7 310.00000 0.50000 2
-ACC 8 320.00000 0.50000 2
-ACC 9 330.00000 0.00000 2
-ACC 10 340.00000 0.50000 2
-ACC 11 350.00000 0.50000 2
-ACC 12 360.00000 1.00000 2
-ACC 13 370.00000 1.00000 2
-ACC 14 380.00000 0.50000 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 2.07414209823153
- 12.0563725198080 split increased to 2 itime 200329
- itsplit 1
- acceleration/energy drift too large 5.43792286814021
- 17.8710130503782 split increased to 2 itime 201033
- itsplit 1
- acceleration/energy drift too large 6.09427061989615
- 22.9396296621916 split increased to 2 itime 202015
- itsplit 1
- acceleration/energy drift too large 6.25410110008772
- 16.4093599323524 split increased to 2 itime 202218
- itsplit 1
- acceleration/energy drift too large 4.89326478889056
- 11.6807195000026 split increased to 2 itime 203682
- itsplit 1
- acceleration/energy drift too large 7.60178294879138
- 25.6114249413718 split increased to 2 itime 205551
- itsplit 1
- acceleration/energy drift too large 4.22869516260420
- 10.9721510415164 split increased to 2 itime 206773
- itsplit 1
- acceleration/energy drift too large 4.52812569284220
- 13.4665899040602 split increased to 2 itime 209941
- itsplit 1
-Velocities reset to random values, time 41999.80
- acceleration/energy drift too large 4.53998935837118
- 10.5456392570919 split increased to 2 itime 210579
- itsplit 1
- acceleration/energy drift too large 2.76369313833234
- 20.7410048037529 split increased to 2 itime 212534
- itsplit 1
- acceleration/energy drift too large 9.66089076598050
- 52.8472177382787 split increased to 2 itime 212935
- itsplit 1
- acceleration/energy drift too large 9.79496782943314
- 45.7572648060199 split increased to 2 itime 218814
- itsplit 1
- acceleration/energy drift too large 5.32068158111846
- 12.1919282766055 split increased to 2 itime 219191
- itsplit 1
-Velocities reset to random values, time 43999.80
- acceleration/energy drift too large 5.28905805835363
- 17.0819493974468 split increased to 2 itime 223191
- itsplit 1
- acceleration/energy drift too large 8.50111846038221
- 32.6438656240447 split increased to 2 itime 223377
- itsplit 1
- acceleration/energy drift too large 3.93079710351154
- 30.1136620046844 split increased to 2 itime 224468
- itsplit 1
- acceleration/energy drift too large 7.51073689628212
- 33.6063304411252 split increased to 2 itime 224973
- itsplit 1
- acceleration/energy drift too large 4.05204451352571
- 13.6778308222909 split increased to 2 itime 225078
- itsplit 1
- acceleration/energy drift too large 6.02532905190700
- 16.9403458223521 split increased to 2 itime 226423
- itsplit 1
- acceleration/energy drift too large 2.90238076664903
- 16.8794667449051 split increased to 2 itime 228016
- itsplit 1
- acceleration/energy drift too large 14.3751026845630
- 110.698787830979 split increased to 2 itime 229112
- itsplit 1
- acceleration/energy drift too large 2.96085029934159
- 10.1981182207276 split increased to 2 itime 229852
- itsplit 1
-Velocities reset to random values, time 45999.80
- acceleration/energy drift too large 6.88668497129105
- 23.0544045244218 split increased to 2 itime 231168
- itsplit 1
- acceleration/energy drift too large 11.1593876399256
- 41.6541957558349 split increased to 2 itime 231699
- itsplit 1
- acceleration/energy drift too large 3.66258392676894
- 10.8964653493111 split increased to 2 itime 239256
- itsplit 1
-Velocities reset to random values, time 47999.80
- acceleration/energy drift too large 3.37223993469837
- 15.8384490819893 split increased to 2 itime 242834
- itsplit 1
- acceleration/energy drift too large 7.66080338429012
- 21.0836117032489 split increased to 2 itime 245603
- itsplit 1
- acceleration/energy drift too large 3.27090889715702
- 20.9259643260654 split increased to 2 itime 246686
- itsplit 1
- acceleration/energy drift too large 7.32572006307396
- 14.7927766119278 split increased to 2 itime 246991
- itsplit 1
- acceleration/energy drift too large 6.69608746877587
- 15.8243832777417 split increased to 2 itime 248099
- itsplit 1
- acceleration/energy drift too large 4.40239089222515
- 15.5033145864787 split increased to 2 itime 249259
- itsplit 1
-Velocities reset to random values, time 49999.80
- acceleration/energy drift too large 5.00528267997148
- 19.2345953091958 split increased to 2 itime 253358
- itsplit 1
- acceleration/energy drift too large 4.03643905658413
- 11.1660394198559 split increased to 2 itime 254267
- itsplit 1
- acceleration/energy drift too large 4.44588776243994
- 10.0005669522453 split increased to 2 itime 256225
- itsplit 1
- acceleration/energy drift too large 4.35045999862963
- 16.9787968818540 split increased to 2 itime 256928
- itsplit 1
- acceleration/energy drift too large 9.40539566843459
- 41.9855452786899 split increased to 2 itime 256976
- itsplit 1
- acceleration/energy drift too large 5.26063277622618
- 18.6684801364469 split increased to 2 itime 258370
- itsplit 1
- acceleration/energy drift too large 4.24351072812071
- 10.1468437953451 split increased to 2 itime 259254
- itsplit 1
- acceleration/energy drift too large 6.20252038299588
- 21.7938916286108 split increased to 2 itime 259434
- itsplit 1
- acceleration/energy drift too large 3.52019735726384
- 15.5403710288937 split increased to 2 itime 259844
- itsplit 1
-Velocities reset to random values, time 51999.80
- acceleration/energy drift too large 4.39227187257631
- 10.6119180668478 split increased to 2 itime 261534
- itsplit 1
- acceleration/energy drift too large 6.49481217969686
- 11.2071435680491 split increased to 2 itime 263381
- itsplit 1
- acceleration/energy drift too large 4.27198667029657
- 11.5596954068170 split increased to 2 itime 266040
- itsplit 1
- acceleration/energy drift too large 5.21868792250144
- 17.4978507044932 split increased to 2 itime 266348
- itsplit 1
- acceleration/energy drift too large 4.54105069500913
- 10.9413175160461 split increased to 2 itime 268163
- itsplit 1
-Velocities reset to random values, time 53999.80
- acceleration/energy drift too large 4.47520237806007
- 10.5872139442920 split increased to 2 itime 270266
- itsplit 1
- acceleration/energy drift too large 8.68736755213388
- 40.7955209425880 split increased to 2 itime 276849
- itsplit 1
- acceleration/energy drift too large 5.52257193741285
- 36.3779700496623 split increased to 2 itime 277070
- itsplit 1
-Velocities reset to random values, time 55999.80
- acceleration/energy drift too large 12.7955583010754
- 66.3241740551414 split increased to 2 itime 282386
- itsplit 1
- acceleration/energy drift too large 4.53954051257308
- 13.6625925037335 split increased to 2 itime 284609
- itsplit 1
- acceleration/energy drift too large 3.62908661756334
- 11.7762957154061 split increased to 2 itime 286707
- itsplit 1
- acceleration/energy drift too large 5.87899878145218
- 18.9830523678394 split increased to 2 itime 287476
- itsplit 1
- acceleration/energy drift too large 5.72202157585342
- 17.6441871558683 split increased to 2 itime 287545
- itsplit 1
- acceleration/energy drift too large 5.82353846167215
- 25.7418989277909 split increased to 2 itime 289694
- itsplit 1
-Velocities reset to random values, time 57999.80
- acceleration/energy drift too large 15.6250661151777
- 112.558002619151 split increased to 2 itime 290002
- itsplit 1
- acceleration/energy drift too large 2.40479027403814
- 10.7868576631004 split increased to 4 itime 290002
- itsplit 1
- acceleration/energy drift too large 2.84581148956470
- 13.0370987762028 split increased to 2 itime 292166
- itsplit 1
- acceleration/energy drift too large 6.62092050527519
- 20.1587919189670 split increased to 2 itime 293138
- itsplit 1
- acceleration/energy drift too large 5.76492518022225
- 18.2438244057071 split increased to 2 itime 293205
- itsplit 1
- acceleration/energy drift too large 5.54917977772849
- 15.2961657441590 split increased to 2 itime 293435
- itsplit 1
- acceleration/energy drift too large 5.17811066067095
- 12.7562866052431 split increased to 2 itime 294771
- itsplit 1
- acceleration/energy drift too large 5.34021069195665
- 14.2396695918083 split increased to 2 itime 295077
- itsplit 1
- acceleration/energy drift too large 2.23384526126143
- 12.3579371949379 split increased to 2 itime 295078
- itsplit 1
- acceleration/energy drift too large 7.08108610859793
- 33.6379221309422 split increased to 2 itime 295747
- itsplit 1
- acceleration/energy drift too large 6.51059365168459
- 14.9030755926860 split increased to 2 itime 296334
- itsplit 1
- acceleration/energy drift too large 7.14949008842554
- 17.0416171390976 split increased to 2 itime 298661
- itsplit 1
- acceleration/energy drift too large 1.23580101900629
- 10.9024606157959 split increased to 2 itime 299673
- 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= 99.7070312500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.00000 3
-ACC 2 260.00000 0.66667 3
-ACC 3 270.00000 0.33333 3
-ACC 4 280.00000 0.33333 3
-ACC 5 290.00000 0.66667 3
-ACC 6 300.00000 0.66667 3
-ACC 7 310.00000 0.66667 3
-ACC 8 320.00000 0.33333 3
-ACC 9 330.00000 0.00000 3
-ACC 10 340.00000 0.66667 3
-ACC 11 350.00000 0.66667 3
-ACC 12 360.00000 1.00000 3
-ACC 13 370.00000 1.00000 3
-ACC 14 380.00000 0.33333 3
-ACC 15 390.00000 1.00000 3
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 2.53192077144098
- 19.4413455747984 split increased to 2 itime 301013
- itsplit 1
- acceleration/energy drift too large 2.51846037812669
- 12.8605085785537 split increased to 2 itime 301750
- itsplit 1
- acceleration/energy drift too large 9.29928641428075
- 48.1402269734789 split increased to 2 itime 303411
- itsplit 1
- acceleration/energy drift too large 4.20364977433121
- 14.6152449024260 split increased to 2 itime 303454
- itsplit 1
- acceleration/energy drift too large 5.21187929696737
- 18.8578322031108 split increased to 2 itime 304135
- itsplit 1
- acceleration/energy drift too large 6.17117200053113
- 23.3993914473717 split increased to 2 itime 304152
- itsplit 1
- acceleration/energy drift too large 6.19640433418686
- 17.1605474998751 split increased to 2 itime 306343
- itsplit 1
- acceleration/energy drift too large 5.26089509725546
- 20.7862513216124 split increased to 2 itime 307409
- itsplit 1
-Velocities reset to random values, time 61999.80
- acceleration/energy drift too large 5.57903895715736
- 16.9693805596705 split increased to 2 itime 313618
- itsplit 1
- acceleration/energy drift too large 8.20154668993988
- 18.2821558407760 split increased to 2 itime 315173
- itsplit 1
- acceleration/energy drift too large 5.89061265115339
- 11.0212145403702 split increased to 2 itime 315967
- itsplit 1
- acceleration/energy drift too large 5.55483825306002
- 11.0296161317852 split increased to 2 itime 316502
- itsplit 1
- acceleration/energy drift too large 6.36381397484558
- 18.9648243041679 split increased to 2 itime 316696
- itsplit 1
- acceleration/energy drift too large 13.8799316890061
- 77.9513504898519 split increased to 2 itime 317010
- itsplit 1
- acceleration/energy drift too large 4.71382437526507
- 14.6403733942144 split increased to 2 itime 318226
- itsplit 1
-Velocities reset to random values, time 63999.80
- acceleration/energy drift too large 7.06715532330402
- 36.1373384667654 split increased to 2 itime 320167
- itsplit 1
- acceleration/energy drift too large 2.08613882028108
- 12.4508930654809 split increased to 2 itime 321442
- itsplit 1
- acceleration/energy drift too large 4.18546622805350
- 13.7707092108901 split increased to 2 itime 323480
- itsplit 1
- acceleration/energy drift too large 3.56120653132826
- 10.8243324314884 split increased to 2 itime 325450
- itsplit 1
-Velocities reset to random values, time 65999.80
- acceleration/energy drift too large 6.18977511014005
- 25.5028263948053 split increased to 2 itime 334156
- itsplit 1
- acceleration/energy drift too large 4.41248793686944
- 13.2917100675527 split increased to 2 itime 335181
- itsplit 1
- acceleration/energy drift too large 5.28661996019666
- 20.4125794168544 split increased to 2 itime 335553
- itsplit 1
- acceleration/energy drift too large 4.88919023988760
- 26.4223939928684 split increased to 2 itime 336722
- itsplit 1
- acceleration/energy drift too large 3.61877480820579
- 10.5809614326893 split increased to 2 itime 336919
- itsplit 1
- acceleration/energy drift too large 2.03166239073369
- 10.2717762346269 split increased to 2 itime 337894
- itsplit 1
- acceleration/energy drift too large 6.30131979908843
- 11.4638134231309 split increased to 2 itime 338469
- itsplit 1
- acceleration/energy drift too large 6.53471271645322
- 24.7924758720616 split increased to 2 itime 339013
- itsplit 1
-Velocities reset to random values, time 67999.80
- acceleration/energy drift too large 5.67976060258287
- 24.3786299724186 split increased to 2 itime 341378
- itsplit 1
- acceleration/energy drift too large 5.25702207459893
- 14.9462353805653 split increased to 2 itime 342842
- itsplit 1
- acceleration/energy drift too large 4.81853752781595
- 13.2279708156130 split increased to 2 itime 343352
- itsplit 1
- acceleration/energy drift too large 4.90721937224142
- 18.0509872729966 split increased to 2 itime 344376
- itsplit 1
- acceleration/energy drift too large 4.29956907624284
- 13.6206596282588 split increased to 2 itime 344549
- itsplit 1
- acceleration/energy drift too large 4.59395980718048
- 15.2271088999931 split increased to 2 itime 347319
- itsplit 1
- acceleration/energy drift too large 4.49829120127182
- 10.7879016556309 split increased to 2 itime 347585
- itsplit 1
- acceleration/energy drift too large 5.09027361759830
- 17.2688982602830 split increased to 2 itime 347785
- itsplit 1
- acceleration/energy drift too large 5.81214127930400
- 15.0357252103690 split increased to 2 itime 348090
- itsplit 1
- acceleration/energy drift too large 6.35984527543621
- 14.6647556979808 split increased to 2 itime 349751
- itsplit 1
-Velocities reset to random values, time 69999.80
- acceleration/energy drift too large 3.20640650973093
- 21.7427968954456 split increased to 2 itime 350072
- itsplit 1
- acceleration/energy drift too large 4.17861446840226
- 11.4713828130609 split increased to 2 itime 351623
- itsplit 1
- acceleration/energy drift too large 5.07632496687076
- 12.8716124076284 split increased to 2 itime 351904
- itsplit 1
- acceleration/energy drift too large 3.84251809860451
- 15.5715298186739 split increased to 2 itime 351905
- itsplit 1
- acceleration/energy drift too large 8.16746267846482
- 17.7143654005857 split increased to 2 itime 353491
- itsplit 1
- acceleration/energy drift too large 3.25014945751703
- 23.3309474643091 split increased to 2 itime 357020
- itsplit 1
- acceleration/energy drift too large 6.29265421622960
- 22.2820726973010 split increased to 2 itime 357760
- itsplit 1
- acceleration/energy drift too large 4.84481161380533
- 10.2537951212078 split increased to 2 itime 359591
- itsplit 1
-Velocities reset to random values, time 71999.80
- acceleration/energy drift too large 3.14049428558424
- 12.0811186545344 split increased to 2 itime 361700
- itsplit 1
- acceleration/energy drift too large 9.25753862200608
- 40.0206457308917 split increased to 2 itime 363347
- itsplit 1
- acceleration/energy drift too large 9.92519474797638
- 49.1126523377728 split increased to 2 itime 365867
- itsplit 1
- acceleration/energy drift too large 5.95494229693293
- 11.5958881541050 split increased to 2 itime 366058
- itsplit 1
- acceleration/energy drift too large 6.97969677130265
- 20.6093813276268 split increased to 2 itime 366237
- itsplit 1
- acceleration/energy drift too large 3.88975474968336
- 12.8035780287080 split increased to 2 itime 367417
- itsplit 1
- acceleration/energy drift too large 11.8287088890422
- 65.5153000735396 split increased to 2 itime 368013
- itsplit 1
- acceleration/energy drift too large 2.80986346861997
- 18.3920551207488 split increased to 2 itime 368264
- itsplit 1
-Velocities reset to random values, time 73999.80
- acceleration/energy drift too large 8.32428366239543
- 26.5810183596208 split increased to 2 itime 370010
- itsplit 1
- acceleration/energy drift too large 8.03702587782433
- 22.5941449358526 split increased to 2 itime 370666
- itsplit 1
- acceleration/energy drift too large 5.85650422961428
- 13.9226944006067 split increased to 2 itime 370766
- itsplit 1
- acceleration/energy drift too large 5.81465233104809
- 14.6849479953501 split increased to 2 itime 371063
- itsplit 1
- acceleration/energy drift too large 5.19433116171876
- 12.5372753422716 split increased to 2 itime 371740
- itsplit 1
- acceleration/energy drift too large 2.18531945680517
- 11.5675363199987 split increased to 2 itime 372048
- itsplit 1
- acceleration/energy drift too large 9.58383690945660
- 44.4146721972973 split increased to 2 itime 373394
- itsplit 1
- acceleration/energy drift too large 5.89291980041978
- 21.9624642329448 split increased to 2 itime 374270
- itsplit 1
- acceleration/energy drift too large 4.07611664224216
- 12.3964594836516 split increased to 2 itime 374767
- itsplit 1
- acceleration/energy drift too large 8.67119610775591
- 37.8243828410061 split increased to 2 itime 374822
- itsplit 1
- acceleration/energy drift too large 10.1042615211255
- 45.2099324594044 split increased to 2 itime 375303
- itsplit 1
-Velocities reset to random values, time 75999.80
- acceleration/energy drift too large 5.00467078902445
- 15.0252961085287 split increased to 2 itime 380208
- itsplit 1
- acceleration/energy drift too large 7.02507602571786
- 14.4408574409482 split increased to 2 itime 380698
- itsplit 1
- acceleration/energy drift too large 4.05656269074341
- 15.3434666358559 split increased to 2 itime 382297
- itsplit 1
- acceleration/energy drift too large 5.84661008795145
- 11.4152787697294 split increased to 2 itime 382543
- itsplit 1
- acceleration/energy drift too large 5.97899538112336
- 12.9880550602018 split increased to 2 itime 383765
- itsplit 1
- acceleration/energy drift too large 7.94013357462852
- 36.2018773971367 split increased to 2 itime 384277
- itsplit 1
- acceleration/energy drift too large 2.63287703951721
- 17.7044754381835 split increased to 2 itime 385445
- itsplit 1
- acceleration/energy drift too large 5.25071730358504
- 11.4562440229396 split increased to 2 itime 386351
- itsplit 1
- acceleration/energy drift too large 5.58392448493530
- 13.4420032048153 split increased to 2 itime 386660
- itsplit 1
- acceleration/energy drift too large 5.70165427021771
- 16.5640989143913 split increased to 2 itime 386974
- itsplit 1
- acceleration/energy drift too large 5.77851075761855
- 15.2316141027637 split increased to 2 itime 387428
- itsplit 1
- acceleration/energy drift too large 5.97309835121525
- 12.7949166078939 split increased to 2 itime 388103
- itsplit 1
-Velocities reset to random values, time 77999.80
- acceleration/energy drift too large 3.72257984986201
- 26.6050111101666 split increased to 2 itime 390887
- itsplit 1
- acceleration/energy drift too large 2.47149022914947
- 12.4257618123714 split increased to 2 itime 391320
- itsplit 1
- acceleration/energy drift too large 11.3644469462140
- 56.7133348076318 split increased to 2 itime 391679
- itsplit 1
- acceleration/energy drift too large 7.80616972907130
- 30.1070582806655 split increased to 2 itime 392046
- itsplit 1
- acceleration/energy drift too large 4.63388103866988
- 13.5517810416969 split increased to 2 itime 393165
- itsplit 1
- acceleration/energy drift too large 3.03605475067617
- 11.6173461656846 split increased to 2 itime 395442
- 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= 132.390625000000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.00000 4
-ACC 2 260.00000 0.50000 4
-ACC 3 270.00000 0.25000 4
-ACC 4 280.00000 0.25000 4
-ACC 5 290.00000 0.50000 4
-ACC 6 300.00000 0.50000 4
-ACC 7 310.00000 0.75000 4
-ACC 8 320.00000 0.25000 4
-ACC 9 330.00000 0.25000 4
-ACC 10 340.00000 0.50000 4
-ACC 11 350.00000 0.75000 4
-ACC 12 360.00000 1.00000 4
-ACC 13 370.00000 0.75000 4
-ACC 14 380.00000 0.50000 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 2.75697939825263
- 13.0524836466187 split increased to 2 itime 400008
- itsplit 1
- acceleration/energy drift too large 2.89357016363284
- 13.3173643112923 split increased to 2 itime 400017
- itsplit 1
- acceleration/energy drift too large 4.33082211225894
- 10.0553610413658 split increased to 2 itime 400029
- itsplit 1
- acceleration/energy drift too large 1.80786753336865
- 10.8882956791615 split increased to 2 itime 402328
- itsplit 1
- acceleration/energy drift too large 5.72060587527450
- 34.0840405210860 split increased to 2 itime 403164
- itsplit 1
- acceleration/energy drift too large 2.71590566625076
- 12.0771425975181 split increased to 2 itime 405211
- itsplit 1
- acceleration/energy drift too large 3.41404958625739
- 26.4746732757785 split increased to 2 itime 405934
- itsplit 1
- acceleration/energy drift too large 2.66318543473227
- 18.1055285762532 split increased to 2 itime 406535
- itsplit 1
-Velocities reset to random values, time 81999.80
- acceleration/energy drift too large 5.42066879496154
- 14.6179776587684 split increased to 2 itime 411463
- itsplit 1
- acceleration/energy drift too large 6.64526887041216
- 33.5310545803773 split increased to 2 itime 414316
- itsplit 1
- acceleration/energy drift too large 7.24523352115810
- 18.6621093215062 split increased to 2 itime 415810
- itsplit 1
- acceleration/energy drift too large 4.24389658501114
- 13.5738446116493 split increased to 2 itime 418335
- itsplit 1
- acceleration/energy drift too large 4.64528256455843
- 13.3072502401385 split increased to 2 itime 418345
- itsplit 1
- acceleration/energy drift too large 4.53070996475438
- 13.7081148080877 split increased to 2 itime 419351
- itsplit 1
-Velocities reset to random values, time 83999.80
- acceleration/energy drift too large 2.86219547096365
- 18.6669122783441 split increased to 2 itime 426021
- itsplit 1
- acceleration/energy drift too large 3.52221595050385
- 11.8435671942682 split increased to 2 itime 428039
- itsplit 1
- acceleration/energy drift too large 3.38014369306687
- 13.1618089067319 split increased to 2 itime 428213
- itsplit 1
- acceleration/energy drift too large 5.41074985016532
- 15.2053101768752 split increased to 2 itime 429484
- itsplit 1
-Velocities reset to random values, time 85999.80
- acceleration/energy drift too large 4.56683486423202
- 14.1975788818081 split increased to 2 itime 430338
- itsplit 1
- acceleration/energy drift too large 4.87635307013063
- 15.1499964637103 split increased to 2 itime 431278
- itsplit 1
- acceleration/energy drift too large 3.61197232309290
- 16.5575807318585 split increased to 2 itime 431279
- itsplit 1
- acceleration/energy drift too large 3.13481386839482
- 11.6301948037740 split increased to 2 itime 431302
- itsplit 1
- acceleration/energy drift too large 6.25507758224206
- 21.3039098986555 split increased to 2 itime 432048
- itsplit 1
- acceleration/energy drift too large 5.88453268695230
- 11.0058402101515 split increased to 2 itime 433124
- itsplit 1
- acceleration/energy drift too large 4.09316484627603
- 12.3446425071448 split increased to 2 itime 433243
- itsplit 1
- acceleration/energy drift too large 8.94479783879583
- 43.7364742727631 split increased to 2 itime 433446
- itsplit 1
- acceleration/energy drift too large 1.51748158213859
- 15.4390586947897 split increased to 2 itime 435232
- itsplit 1
- acceleration/energy drift too large 3.68150108948370
- 12.2568588034853 split increased to 2 itime 435566
- itsplit 1
- acceleration/energy drift too large 7.06748032045658
- 14.7600769311824 split increased to 2 itime 435780
- itsplit 1
-Velocities reset to random values, time 87999.80
- acceleration/energy drift too large 9.16262310792741
- 36.3615630368509 split increased to 2 itime 441298
- itsplit 1
- acceleration/energy drift too large 5.48606719619940
- 15.0596724466757 split increased to 2 itime 444295
- itsplit 1
- acceleration/energy drift too large 4.84015990817813
- 17.5406948404413 split increased to 2 itime 444730
- itsplit 1
- acceleration/energy drift too large 4.22207982611081
- 10.2829229240336 split increased to 2 itime 444871
- itsplit 1
- acceleration/energy drift too large 6.15694219249526
- 15.7124984416523 split increased to 2 itime 446294
- itsplit 1
- acceleration/energy drift too large 5.62988281177030
- 16.1481783408536 split increased to 2 itime 448990
- itsplit 1
- acceleration/energy drift too large 7.79664115997697
- 24.9403719714308 split increased to 2 itime 449765
- itsplit 1
- acceleration/energy drift too large 6.17724785314965
- 15.8493424008508 split increased to 2 itime 449956
- itsplit 1
-Velocities reset to random values, time 89999.80
- acceleration/energy drift too large 2.51973282248349
- 18.6629092977027 split increased to 2 itime 450091
- itsplit 1
- acceleration/energy drift too large 5.17258955581520
- 10.8249572405025 split increased to 2 itime 452354
- itsplit 1
- acceleration/energy drift too large 6.17155120096355
- 17.5612584281085 split increased to 2 itime 455739
- itsplit 1
- acceleration/energy drift too large 4.97555856384882
- 10.8756163571003 split increased to 2 itime 455856
- itsplit 1
- acceleration/energy drift too large 9.81698157693734
- 54.0984981508740 split increased to 2 itime 456054
- itsplit 1
- acceleration/energy drift too large 2.92756035544891
- 11.9047454280408 split increased to 2 itime 456055
- itsplit 1
- acceleration/energy drift too large 6.71812587682566
- 20.3870095465312 split increased to 2 itime 458064
- itsplit 1
- acceleration/energy drift too large 3.31250637627925
- 10.6271393533066 split increased to 2 itime 458740
- itsplit 1
- acceleration/energy drift too large 3.83456281697244
- 17.2299491750104 split increased to 2 itime 458748
- itsplit 1
- acceleration/energy drift too large 9.32002881073488
- 30.6291052033207 split increased to 2 itime 459018
- itsplit 1
- acceleration/energy drift too large 11.4376150411343
- 58.0989945499016 split increased to 2 itime 459119
- itsplit 1
- acceleration/energy drift too large 5.21875602337595
- 12.9734880434853 split increased to 2 itime 459189
- itsplit 1
- acceleration/energy drift too large 2.58671095366563
- 10.3744288034681 split increased to 2 itime 459995
- itsplit 1
-Velocities reset to random values, time 91999.80
- acceleration/energy drift too large 5.80887098126916
- 15.1779201770570 split increased to 2 itime 460693
- itsplit 1
- acceleration/energy drift too large 6.93012244730581
- 19.2207599785220 split increased to 2 itime 464138
- itsplit 1
- acceleration/energy drift too large 3.52244928863298
- 14.1818363426985 split increased to 2 itime 464978
- itsplit 1
- acceleration/energy drift too large 7.90067619008309
- 22.9679313149680 split increased to 2 itime 465161
- itsplit 1
- acceleration/energy drift too large 3.98877655178798
- 10.7314055203689 split increased to 2 itime 465163
- itsplit 1
- acceleration/energy drift too large 7.99277574664488
- 33.8597434713727 split increased to 2 itime 467110
- itsplit 1
- acceleration/energy drift too large 3.28759314972751
- 20.3166513959201 split increased to 4 itime 467110
- itsplit 1
- acceleration/energy drift too large 2.83147002296540
- 17.1112967860577 split increased to 2 itime 468234
- itsplit 1
-Velocities reset to random values, time 93999.80
- acceleration/energy drift too large 6.12799161149901
- 16.2817540422263 split increased to 2 itime 472933
- itsplit 1
- acceleration/energy drift too large 3.71309457667795
- 10.4316240849017 split increased to 2 itime 473065
- itsplit 1
- acceleration/energy drift too large 5.24285519302931
- 16.3641749187833 split increased to 2 itime 474839
- itsplit 1
- acceleration/energy drift too large 5.95609183667461
- 12.2524693159952 split increased to 2 itime 475730
- itsplit 1
- acceleration/energy drift too large 2.17620029731013
- 12.0321030203820 split increased to 2 itime 477373
- itsplit 1
- acceleration/energy drift too large 3.55238581621939
- 10.5782306966555 split increased to 2 itime 477480
- itsplit 1
- acceleration/energy drift too large 5.16717635938183
- 11.9111496167451 split increased to 2 itime 478444
- itsplit 1
-Velocities reset to random values, time 95999.80
- acceleration/energy drift too large 3.39405989427430
- 20.7373834516555 split increased to 2 itime 481693
- itsplit 1
- acceleration/energy drift too large 3.66742479336726
- 10.7717299981624 split increased to 2 itime 486844
- itsplit 1
- acceleration/energy drift too large 10.2748470232557
- 50.8668993420202 split increased to 2 itime 487283
- itsplit 1
-Velocities reset to random values, time 97999.80
- acceleration/energy drift too large 2.97048002254075
- 22.7967975465820 split increased to 2 itime 492576
- itsplit 1
- acceleration/energy drift too large 8.25480757431339
- 35.4437273983083 split increased to 2 itime 493127
- itsplit 1
- acceleration/energy drift too large 4.81055367287405
- 14.8398315662633 split increased to 2 itime 494191
- itsplit 1
- acceleration/energy drift too large 4.72297582815352
- 15.8369394411336 split increased to 2 itime 494498
- itsplit 1
- acceleration/energy drift too large 8.10446199524925
- 31.1178472343974 split increased to 2 itime 497107
- itsplit 1
- acceleration/energy drift too large 0.267636046674551
- 26.2013300295420 split increased to 2 itime 497108
- itsplit 1
- acceleration/energy drift too large 6.80240558278473
- 19.5634041066986 split increased to 2 itime 497769
- itsplit 1
- acceleration/energy drift too large 11.0623185988515
- 45.3833127988240 split increased to 2 itime 499422
- 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= 165.031250000000 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 5
-ACC 2 260.00000 0.40000 5
-ACC 3 270.00000 0.20000 5
-ACC 4 280.00000 0.20000 5
-ACC 5 290.00000 0.40000 5
-ACC 6 300.00000 0.60000 5
-ACC 7 310.00000 0.80000 5
-ACC 8 320.00000 0.40000 5
-ACC 9 330.00000 0.40000 5
-ACC 10 340.00000 0.40000 5
-ACC 11 350.00000 0.80000 5
-ACC 12 360.00000 1.00000 5
-ACC 13 370.00000 0.80000 5
-ACC 14 380.00000 0.60000 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 3.77566641447683
- 10.7238075148474 split increased to 2 itime 500091
- itsplit 1
- acceleration/energy drift too large 1.81605423239288
- 12.0670870128893 split increased to 2 itime 502176
- itsplit 1
- acceleration/energy drift too large 6.25484500145608
- 12.8422748295443 split increased to 2 itime 504594
- itsplit 1
- acceleration/energy drift too large 9.66695152602009
- 32.7243279335402 split increased to 2 itime 505585
- itsplit 1
- acceleration/energy drift too large 2.73240742849934
- 15.0084886123738 split increased to 2 itime 505955
- itsplit 1
- acceleration/energy drift too large 7.67899725889505
- 15.5361523432190 split increased to 2 itime 506874
- itsplit 1
- acceleration/energy drift too large 9.18387690566259
- 38.2347719377930 split increased to 2 itime 507634
- itsplit 1
-Velocities reset to random values, time 101999.80
- acceleration/energy drift too large 6.48238352576090
- 11.8491601723731 split increased to 2 itime 510396
- itsplit 1
- acceleration/energy drift too large 7.71170690764651
- 25.5151817583333 split increased to 2 itime 511147
- itsplit 1
- acceleration/energy drift too large 2.85291054789190
- 10.9258433276666 split increased to 2 itime 511476
- itsplit 1
- acceleration/energy drift too large 2.50824810910345
- 10.8047902925353 split increased to 2 itime 511512
- itsplit 1
- acceleration/energy drift too large 1.73245132085787
- 12.4227506203437 split increased to 2 itime 511517
- itsplit 1
- acceleration/energy drift too large 4.32423962453880
- 12.9962603609304 split increased to 2 itime 511521
- itsplit 1
- acceleration/energy drift too large 5.86745866602790
- 12.9483551982089 split increased to 2 itime 512500
- itsplit 1
- acceleration/energy drift too large 3.55908775959214
- 17.7860397930287 split increased to 2 itime 512580
- itsplit 1
- acceleration/energy drift too large 3.84386224883543
- 12.2154681814165 split increased to 2 itime 513588
- itsplit 1
- acceleration/energy drift too large 4.74674639151494
- 15.1042521044617 split increased to 2 itime 516325
- itsplit 1
- acceleration/energy drift too large 9.29483728837896
- 36.4169691840827 split increased to 2 itime 519509
- itsplit 1
-Velocities reset to random values, time 103999.80
- acceleration/energy drift too large 1.94614021952267
- 12.9233332492159 split increased to 2 itime 522358
- itsplit 1
- acceleration/energy drift too large 4.05742519130383
- 10.5663702048734 split increased to 2 itime 523656
- itsplit 1
- acceleration/energy drift too large 7.05909853984071
- 21.2796849384083 split increased to 2 itime 523712
- itsplit 1
- acceleration/energy drift too large 7.49638285606095
- 12.2699024435589 split increased to 2 itime 527691
- itsplit 1
- acceleration/energy drift too large 13.3057779154270
- 99.8031404983743 split increased to 2 itime 528923
- itsplit 1
-Velocities reset to random values, time 105999.80
- acceleration/energy drift too large 7.12573580680934
- 16.4668084821503 split increased to 2 itime 533280
- itsplit 1
- acceleration/energy drift too large 2.97459302962058
- 19.0973797061808 split increased to 2 itime 533323
- itsplit 1
- acceleration/energy drift too large 8.93166103554391
- 35.5212562729418 split increased to 2 itime 535919
- itsplit 1
- acceleration/energy drift too large 6.07686697738167
- 20.1696957626017 split increased to 2 itime 536503
- itsplit 1
- acceleration/energy drift too large 4.71818885273344
- 13.1572235188515 split increased to 2 itime 538149
- itsplit 1
-Velocities reset to random values, time 107999.80
- acceleration/energy drift too large 3.75630996287576
- 10.1256079986975 split increased to 2 itime 541791
- itsplit 1
- acceleration/energy drift too large 4.16168183887330
- 10.4379141782681 split increased to 2 itime 541967
- itsplit 1
- acceleration/energy drift too large 8.36424392096603
- 25.5264395697965 split increased to 2 itime 544481
- itsplit 1
- acceleration/energy drift too large 2.18214795867128
- 12.3423977686499 split increased to 2 itime 544606
- itsplit 1
- acceleration/energy drift too large 6.11230313252370
- 10.2980171113942 split increased to 2 itime 545485
- itsplit 1
- acceleration/energy drift too large 6.09639594585531
- 13.9433008601488 split increased to 2 itime 548873
- itsplit 1
-Velocities reset to random values, time 109999.80
- acceleration/energy drift too large 3.14951643347623
- 25.6276292725509 split increased to 2 itime 550695
- itsplit 1
- acceleration/energy drift too large 7.02960419714377
- 18.8561400520681 split increased to 2 itime 551301
- itsplit 1
- acceleration/energy drift too large 7.14228773201681
- 23.5476630665799 split increased to 2 itime 554665
- itsplit 1
- acceleration/energy drift too large 4.12087956553715
- 11.9930039024221 split increased to 2 itime 554885
- itsplit 1
- acceleration/energy drift too large 2.88602896099044
- 16.7821448174739 split increased to 2 itime 555076
- itsplit 1
- acceleration/energy drift too large 7.72305722694089
- 30.2566704130269 split increased to 2 itime 557319
- itsplit 1
- acceleration/energy drift too large 2.75770327891020
- 20.5465634536640 split increased to 2 itime 558087
- itsplit 1
- acceleration/energy drift too large 5.81487900439299
- 34.4371923880224 split increased to 2 itime 559463
- itsplit 1
-Velocities reset to random values, time 111999.80
- acceleration/energy drift too large 5.51873690448537
- 14.1345255831394 split increased to 2 itime 561097
- itsplit 1
- acceleration/energy drift too large 5.93704580702400
- 15.3490474761184 split increased to 2 itime 561499
- itsplit 1
- acceleration/energy drift too large 4.33718543330957
- 11.8173651085518 split increased to 2 itime 562819
- itsplit 1
- acceleration/energy drift too large 6.70822833933985
- 28.6972700964068 split increased to 2 itime 567371
- itsplit 1
- acceleration/energy drift too large 4.10636763316790
- 11.4374656605769 split increased to 2 itime 567611
- itsplit 1
- acceleration/energy drift too large 6.52020518311591
- 28.5230633630081 split increased to 2 itime 569038
- itsplit 1
- acceleration/energy drift too large 6.60596293696611
- 13.4729101347778 split increased to 2 itime 569986
- itsplit 1
-Velocities reset to random values, time 113999.80
- acceleration/energy drift too large 6.16650742687397
- 17.1187976768187 split increased to 2 itime 570791
- itsplit 1
- acceleration/energy drift too large 5.81595819375719
- 33.6876249207585 split increased to 2 itime 571049
- itsplit 1
- acceleration/energy drift too large 4.92754648839650
- 10.4009251083591 split increased to 2 itime 572758
- itsplit 1
- acceleration/energy drift too large 5.43010498115899
- 15.6895950483786 split increased to 2 itime 572943
- itsplit 1
- acceleration/energy drift too large 11.5811899291733
- 57.6197376622282 split increased to 2 itime 574287
- itsplit 1
- acceleration/energy drift too large 5.01418524016022
- 30.1414484501716 split increased to 2 itime 574624
- itsplit 1
- acceleration/energy drift too large 7.28341247310506
- 22.5838890142601 split increased to 2 itime 578373
- itsplit 1
-Velocities reset to random values, time 115999.80
- acceleration/energy drift too large 7.63567231135485
- 23.6315850161817 split increased to 2 itime 581731
- itsplit 1
- acceleration/energy drift too large 7.18450983709880
- 12.5686844287206 split increased to 2 itime 582504
- itsplit 1
- acceleration/energy drift too large 4.12549209203829
- 13.4887945902087 split increased to 2 itime 582505
- itsplit 1
- acceleration/energy drift too large 4.04250130132424
- 18.5450614825182 split increased to 2 itime 582688
- itsplit 1
- acceleration/energy drift too large 4.62052879128259
- 14.2350229853183 split increased to 2 itime 582931
- itsplit 1
- acceleration/energy drift too large 3.77335811095739
- 25.1209557916056 split increased to 2 itime 584497
- itsplit 1
- acceleration/energy drift too large 11.0394355863216
- 50.5091819611701 split increased to 2 itime 585171
- itsplit 1
- acceleration/energy drift too large 4.60178044298010
- 26.8631717669138 split increased to 2 itime 585322
- itsplit 1
- acceleration/energy drift too large 7.49146255758274
- 15.4641363122809 split increased to 2 itime 585325
- itsplit 1
- acceleration/energy drift too large 7.79025317004341
- 11.6300333990511 split increased to 2 itime 585434
- itsplit 1
- acceleration/energy drift too large 6.86559977736178
- 19.5698570587612 split increased to 2 itime 585629
- itsplit 1
- acceleration/energy drift too large 6.36550204305350
- 16.2700352761409 split increased to 2 itime 587690
- itsplit 1
-Velocities reset to random values, time 117999.80
- acceleration/energy drift too large 8.89135460908539
- 36.2561371385500 split increased to 2 itime 590720
- itsplit 1
- acceleration/energy drift too large 5.25091769158385
- 16.2387946362681 split increased to 2 itime 591002
- itsplit 1
- acceleration/energy drift too large 5.88105405491799
- 11.6996835445240 split increased to 2 itime 593177
- itsplit 1
- acceleration/energy drift too large 4.73574424823329
- 15.3735837402518 split increased to 2 itime 593252
- itsplit 1
- acceleration/energy drift too large 4.21880362217025
- 12.5255294845599 split increased to 2 itime 594388
- itsplit 1
- acceleration/energy drift too large 5.56002113442552
- 16.7093882841972 split increased to 2 itime 597556
- itsplit 1
- acceleration/energy drift too large 10.2462413108095
- 47.9274431681622 split increased to 2 itime 599675
- itsplit 1
- acceleration/energy drift too large 1.38654148498814
- 10.6980090434780 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= 198.054687500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.00000 6
-ACC 2 260.00000 0.33333 6
-ACC 3 270.00000 0.16667 6
-ACC 4 280.00000 0.33333 6
-ACC 5 290.00000 0.33333 6
-ACC 6 300.00000 0.66667 6
-ACC 7 310.00000 0.83333 6
-ACC 8 320.00000 0.50000 6
-ACC 9 330.00000 0.33333 6
-ACC 10 340.00000 0.50000 6
-ACC 11 350.00000 0.83333 6
-ACC 12 360.00000 0.83333 6
-ACC 13 370.00000 0.83333 6
-ACC 14 380.00000 0.66667 6
-ACC 15 390.00000 1.00000 6
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 3.96322220162837
- 10.2323964618884 split increased to 2 itime 600714
- itsplit 1
- acceleration/energy drift too large 4.41859043403412
- 15.1524076438958 split increased to 2 itime 601087
- itsplit 1
- acceleration/energy drift too large 2.89806266280132
- 10.7781697349246 split increased to 2 itime 601108
- itsplit 1
- acceleration/energy drift too large 6.56921209787100
- 13.7628889654595 split increased to 2 itime 602138
- itsplit 1
- acceleration/energy drift too large 5.49701274414760
- 10.4468185257906 split increased to 2 itime 602914
- itsplit 1
- acceleration/energy drift too large 3.39184834133846
- 26.4045482290246 split increased to 2 itime 603939
- itsplit 1
- acceleration/energy drift too large 2.42760197305469
- 11.4142674444805 split increased to 2 itime 606060
- itsplit 1
- acceleration/energy drift too large 5.93869135982654
- 18.5011608665208 split increased to 2 itime 606419
- itsplit 1
- acceleration/energy drift too large 5.53132423663828
- 11.7435856725889 split increased to 2 itime 606511
- itsplit 1
- acceleration/energy drift too large 4.95396979584485
- 13.9327819072926 split increased to 2 itime 607289
- itsplit 1
- acceleration/energy drift too large 12.5428176657499
- 72.8672961153249 split increased to 2 itime 607592
- itsplit 1
- acceleration/energy drift too large 3.35200624752281
- 14.8478224861671 split increased to 2 itime 608162
- itsplit 1
-Velocities reset to random values, time 121999.80
- acceleration/energy drift too large 7.48986769838658
- 16.4551025514807 split increased to 2 itime 610874
- itsplit 1
- acceleration/energy drift too large 6.88461640991794
- 23.6585285081094 split increased to 2 itime 611199
- itsplit 1
- acceleration/energy drift too large 5.27073601075471
- 12.2999483175582 split increased to 2 itime 611634
- itsplit 1
- acceleration/energy drift too large 2.58201837525089
- 12.0606766656704 split increased to 2 itime 613253
- itsplit 1
- acceleration/energy drift too large 6.16435660892859
- 22.9479568507728 split increased to 2 itime 615402
- itsplit 1
- acceleration/energy drift too large 5.12452693717014
- 10.9198568084051 split increased to 2 itime 619830
- itsplit 1
-Velocities reset to random values, time 123999.80
- acceleration/energy drift too large 4.17701526070117
- 14.2011009034526 split increased to 2 itime 621416
- itsplit 1
- acceleration/energy drift too large 4.10705327937447
- 11.6784185605288 split increased to 2 itime 624317
- itsplit 1
- acceleration/energy drift too large 5.53915592533735
- 10.2229035809854 split increased to 2 itime 627998
- itsplit 1
- acceleration/energy drift too large 5.27841308413134
- 15.3648190246371 split increased to 2 itime 628351
- itsplit 1
-Velocities reset to random values, time 125999.80
- acceleration/energy drift too large 7.04387057075298
- 31.4935616822220 split increased to 2 itime 630885
- itsplit 1
- acceleration/energy drift too large 6.68363755885274
- 21.5108832759806 split increased to 2 itime 632247
- itsplit 1
- acceleration/energy drift too large 3.05910585791017
- 19.6885630324212 split increased to 2 itime 632986
- itsplit 1
- acceleration/energy drift too large 5.12769352143174
- 14.6704192601212 split increased to 2 itime 633355
- itsplit 1
- acceleration/energy drift too large 6.38559801659031
- 18.4447165032649 split increased to 2 itime 634783
- itsplit 1
- acceleration/energy drift too large 4.37574351736098
- 12.0104674398144 split increased to 2 itime 635396
- itsplit 1
- acceleration/energy drift too large 2.11617752438243
- 17.3910185332113 split increased to 2 itime 637640
- itsplit 1
- acceleration/energy drift too large 5.40983127492560
- 15.6746853752284 split increased to 2 itime 638949
- itsplit 1
-Velocities reset to random values, time 127999.80
- acceleration/energy drift too large 5.49396245340874
- 14.3063641242528 split increased to 2 itime 640367
- itsplit 1
- acceleration/energy drift too large 5.66411582175966
- 14.6031377507839 split increased to 2 itime 640450
- itsplit 1
- acceleration/energy drift too large 5.08536826004552
- 17.2452475813872 split increased to 2 itime 641566
- itsplit 1
- acceleration/energy drift too large 7.20031333576747
- 34.1117511703152 split increased to 2 itime 641653
- itsplit 1
- acceleration/energy drift too large 5.74880549150841
- 13.0217279265530 split increased to 2 itime 643114
- itsplit 1
- acceleration/energy drift too large 3.91400544841935
- 11.3259441101517 split increased to 2 itime 643266
- itsplit 1
- acceleration/energy drift too large 3.81420734202607
- 12.3486147360315 split increased to 2 itime 644221
- itsplit 1
- acceleration/energy drift too large 2.40597025155458
- 11.5286680770710 split increased to 2 itime 644266
- itsplit 1
- acceleration/energy drift too large 2.07915660806829
- 10.3964138092613 split increased to 2 itime 644299
- itsplit 1
- acceleration/energy drift too large 8.07545626877385
- 23.3261073414046 split increased to 2 itime 644549
- itsplit 1
- acceleration/energy drift too large 3.96951190069606
- 11.1721589662295 split increased to 2 itime 644876
- itsplit 1
- acceleration/energy drift too large 2.27618065306530
- 13.5277417394543 split increased to 2 itime 647557
- itsplit 1
- acceleration/energy drift too large 2.03108006115075
- 11.0270520598066 split increased to 2 itime 648245
- itsplit 1
- acceleration/energy drift too large 2.51970474898790
- 11.3698345019869 split increased to 2 itime 648870
- itsplit 1
-Velocities reset to random values, time 129999.80
- acceleration/energy drift too large 7.93224033008258
- 17.7422576063067 split increased to 2 itime 650749
- itsplit 1
- acceleration/energy drift too large 12.6073309438544
- 69.1533553109166 split increased to 2 itime 653042
- itsplit 1
- acceleration/energy drift too large 4.82346225964454
- 14.4247637772301 split increased to 2 itime 653871
- itsplit 1
- acceleration/energy drift too large 1.79591733472523
- 12.3630274211351 split increased to 2 itime 655548
- itsplit 1
- acceleration/energy drift too large 7.27276382658144
- 12.2079923687059 split increased to 2 itime 656249
- itsplit 1
- acceleration/energy drift too large 5.08715213587214
- 10.1959923107608 split increased to 2 itime 657469
- itsplit 1
- acceleration/energy drift too large 6.48878716548795
- 27.1862431371945 split increased to 2 itime 658486
- itsplit 1
-Velocities reset to random values, time 131999.80
- acceleration/energy drift too large 4.15031137518696
- 13.0864969275069 split increased to 2 itime 661108
- itsplit 1
- acceleration/energy drift too large 5.16148166833159
- 29.5406575564247 split increased to 2 itime 664018
- itsplit 1
- acceleration/energy drift too large 5.44028123271007
- 24.7765700588194 split increased to 2 itime 664077
- itsplit 1
- acceleration/energy drift too large 5.57629614651598
- 30.1697881101307 split increased to 2 itime 664082
- itsplit 1
- acceleration/energy drift too large 4.93049471074031
- 11.0178070375240 split increased to 2 itime 666076
- itsplit 1
- acceleration/energy drift too large 4.17827038239580
- 21.9175403211334 split increased to 2 itime 668336
- itsplit 1
- acceleration/energy drift too large 5.24749251383454
- 23.0621876676699 split increased to 2 itime 668706
- itsplit 1
-Velocities reset to random values, time 133999.80
- acceleration/energy drift too large 1.99633844199228
- 11.7731203328951 split increased to 2 itime 673267
- itsplit 1
- acceleration/energy drift too large 6.47386027223006
- 29.5228951267211 split increased to 2 itime 674876
- itsplit 1
- acceleration/energy drift too large 5.02680929056851
- 19.6097944057903 split increased to 2 itime 675558
- itsplit 1
- acceleration/energy drift too large 2.71127779134750
- 19.5890821969147 split increased to 2 itime 675666
- itsplit 1
- acceleration/energy drift too large 5.18759708744289
- 29.7754032102188 split increased to 2 itime 679740
- itsplit 1
-Velocities reset to random values, time 135999.80
- acceleration/energy drift too large 7.18085605914221
- 24.0140549147132 split increased to 2 itime 685673
- itsplit 1
- acceleration/energy drift too large 4.48165228069812
- 13.2253146062332 split increased to 2 itime 685905
- itsplit 1
- acceleration/energy drift too large 4.26565775153321
- 11.6153940139052 split increased to 2 itime 686911
- itsplit 1
- acceleration/energy drift too large 4.16527148984205
- 14.4860480753405 split increased to 2 itime 688384
- itsplit 1
- acceleration/energy drift too large 1.86737594447589
- 12.1998275331344 split increased to 2 itime 689491
- itsplit 1
-Velocities reset to random values, time 137999.80
- acceleration/energy drift too large 2.31972435113388
- 11.3807543132671 split increased to 2 itime 690128
- itsplit 1
- acceleration/energy drift too large 4.33963678375370
- 12.5388320508221 split increased to 2 itime 690224
- itsplit 1
- acceleration/energy drift too large 3.29283370213296
- 10.5796872561529 split increased to 2 itime 690310
- itsplit 1
- acceleration/energy drift too large 1.83517226577567
- 12.9851417079435 split increased to 2 itime 692569
- itsplit 1
- acceleration/energy drift too large 7.76957335767838
- 18.3605994109289 split increased to 2 itime 693160
- itsplit 1
- acceleration/energy drift too large 10.9508002335935
- 54.9375894516725 split increased to 2 itime 695166
- itsplit 1
- acceleration/energy drift too large 5.06162243853592
- 13.8367969455546 split increased to 2 itime 695297
- itsplit 1
- acceleration/energy drift too large 7.52528335025527
- 31.5418160787363 split increased to 2 itime 697020
- itsplit 1
- acceleration/energy drift too large 6.58954812649605
- 21.7087305554357 split increased to 2 itime 697346
- itsplit 1
- acceleration/energy drift too large 6.78330687522669
- 17.6893757554306 split increased to 2 itime 697834
- itsplit 1
- acceleration/energy drift too large 2.20584170919939
- 12.1313297525475 split increased to 2 itime 698905
- itsplit 1
- acceleration/energy drift too large 7.19232714365963
- 17.7837094401803 split increased to 2 itime 699766
- 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= 231.023437500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.14286 7
-ACC 2 260.00000 0.28571 7
-ACC 3 270.00000 0.28571 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 0.85714 7
-ACC 8 320.00000 0.57143 7
-ACC 9 330.00000 0.28571 7
-ACC 10 340.00000 0.57143 7
-ACC 11 350.00000 0.85714 7
-ACC 12 360.00000 0.85714 7
-ACC 13 370.00000 0.85714 7
-ACC 14 380.00000 0.57143 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 5.47448786399594
- 16.0814321263626 split increased to 2 itime 700099
- itsplit 1
- acceleration/energy drift too large 5.65506469320138
- 22.6457247798797 split increased to 2 itime 700670
- itsplit 1
- acceleration/energy drift too large 5.67727396548983
- 26.6945267723305 split increased to 2 itime 701310
- itsplit 1
- acceleration/energy drift too large 6.39425924843960
- 17.0048855494824 split increased to 2 itime 701494
- itsplit 1
- acceleration/energy drift too large 2.00170443599690
- 10.2940992813783 split increased to 2 itime 701833
- itsplit 1
- acceleration/energy drift too large 4.48538821204426
- 15.6564039237042 split increased to 2 itime 701874
- itsplit 1
- acceleration/energy drift too large 5.71976367706072
- 11.5217064248616 split increased to 2 itime 701891
- itsplit 1
- acceleration/energy drift too large 2.78598654757093
- 11.2649120260678 split increased to 2 itime 701903
- itsplit 1
- acceleration/energy drift too large 3.59140017063497
- 12.3901273992049 split increased to 2 itime 701907
- itsplit 1
- acceleration/energy drift too large 4.95323439029755
- 15.1430577203668 split increased to 2 itime 701908
- itsplit 1
- acceleration/energy drift too large 3.58515665153786
- 10.1888040988160 split increased to 2 itime 701912
- itsplit 1
- acceleration/energy drift too large 2.84281113928769
- 11.2634365372436 split increased to 2 itime 701953
- itsplit 1
- acceleration/energy drift too large 2.31171531562627
- 12.5837494980493 split increased to 2 itime 702204
- itsplit 1
- acceleration/energy drift too large 8.74589727583190
- 35.0281681555361 split increased to 2 itime 702515
- itsplit 1
- acceleration/energy drift too large 7.74613030482960
- 34.9937258242727 split increased to 2 itime 703153
- itsplit 1
- acceleration/energy drift too large 11.7485399711371
- 60.5307941687862 split increased to 2 itime 703940
- itsplit 1
- acceleration/energy drift too large 3.98464751525648
- 28.5361772254945 split increased to 2 itime 705097
- itsplit 1
- acceleration/energy drift too large 4.48467844593258
- 16.8692014580580 split increased to 2 itime 705263
- itsplit 1
-Velocities reset to random values, time 141999.80
- acceleration/energy drift too large 7.92213705851886
- 15.9412966769959 split increased to 2 itime 711397
- itsplit 1
- acceleration/energy drift too large 5.79376934349663
- 15.1847191480141 split increased to 2 itime 712445
- itsplit 1
- acceleration/energy drift too large 4.66473280099138
- 27.6294525234945 split increased to 2 itime 713126
- itsplit 1
- acceleration/energy drift too large 6.57007773765539
- 21.0901029738126 split increased to 2 itime 716043
- itsplit 1
- acceleration/energy drift too large 5.66210950052828
- 12.0089922988501 split increased to 2 itime 717938
- itsplit 1
-Velocities reset to random values, time 143999.80
- acceleration/energy drift too large 5.25067115972399
- 18.6527778223385 split increased to 2 itime 721848
- itsplit 1
- acceleration/energy drift too large 4.41990956217366
- 16.7297609500654 split increased to 2 itime 722427
- itsplit 1
- acceleration/energy drift too large 5.33583589091001
- 19.1431228945107 split increased to 2 itime 723321
- itsplit 1
- acceleration/energy drift too large 5.74695405187337
- 12.3388322551327 split increased to 2 itime 724051
- itsplit 1
- acceleration/energy drift too large 5.83173756549574
- 19.4848795469663 split increased to 2 itime 724373
- itsplit 1
- acceleration/energy drift too large 5.91968311084838
- 11.0704786580737 split increased to 2 itime 724376
- itsplit 1
- acceleration/energy drift too large 1.48449627747492
- 16.9368651728721 split increased to 2 itime 724377
- itsplit 1
- acceleration/energy drift too large 4.79249016755956
- 16.2095868839404 split increased to 2 itime 725672
- itsplit 1
- acceleration/energy drift too large 4.35679320953408
- 10.3216027027103 split increased to 2 itime 725831
- itsplit 1
- acceleration/energy drift too large 2.98969126555545
- 21.4560765338258 split increased to 2 itime 727866
- itsplit 1
- acceleration/energy drift too large 4.55490198716749
- 13.7727785544750 split increased to 2 itime 728488
- itsplit 1
- acceleration/energy drift too large 2.07964060785296
- 11.6563807461553 split increased to 2 itime 728641
- itsplit 1
- acceleration/energy drift too large 2.68861977000979
- 19.7001706882952 split increased to 2 itime 728758
- itsplit 1
- acceleration/energy drift too large 3.92465638370386
- 18.0298006180256 split increased to 2 itime 729671
- itsplit 1
-Velocities reset to random values, time 145999.80
- acceleration/energy drift too large 4.44089774845805
- 11.8617062557767 split increased to 2 itime 730968
- itsplit 1
- acceleration/energy drift too large 8.66557607782664
- 37.0646597396451 split increased to 2 itime 733370
- itsplit 1
- acceleration/energy drift too large 5.28545249639639
- 11.5306628560378 split increased to 2 itime 734034
- itsplit 1
- acceleration/energy drift too large 7.26769317960345
- 21.0562839731303 split increased to 2 itime 735911
- itsplit 1
- acceleration/energy drift too large 6.14055426519057
- 12.9359189894445 split increased to 2 itime 736869
- itsplit 1
- acceleration/energy drift too large 4.94347675791034
- 15.3914904179479 split increased to 2 itime 738618
- itsplit 1
- acceleration/energy drift too large 6.23916405173494
- 22.1342854402178 split increased to 2 itime 739573
- itsplit 1
-Velocities reset to random values, time 147999.80
- acceleration/energy drift too large 9.81124800674843
- 41.7171228614187 split increased to 2 itime 743123
- itsplit 1
- acceleration/energy drift too large 3.90965427933629
- 11.5852452261806 split increased to 2 itime 744046
- itsplit 1
- acceleration/energy drift too large 2.15287481031975
- 11.0455437361992 split increased to 2 itime 744502
- itsplit 1
- acceleration/energy drift too large 11.7198538232527
- 62.3005470307827 split increased to 2 itime 745076
- itsplit 1
- acceleration/energy drift too large 4.04451893721570
- 14.8840790838459 split increased to 2 itime 747223
- itsplit 1
- acceleration/energy drift too large 6.69328934748948
- 18.0681338052005 split increased to 2 itime 748936
- itsplit 1
-Velocities reset to random values, time 149999.80
- acceleration/energy drift too large 5.72665226388256
- 23.0820391760559 split increased to 2 itime 750093
- itsplit 1
- acceleration/energy drift too large 8.66294714065578
- 34.0576880632827 split increased to 2 itime 750358
- itsplit 1
- acceleration/energy drift too large 1.98259072980531
- 10.1419936294685 split increased to 2 itime 752483
- itsplit 1
- acceleration/energy drift too large 5.46308357335595
- 13.7019720709387 split increased to 2 itime 752960
- itsplit 1
- acceleration/energy drift too large 6.41320481010107
- 25.2534833150609 split increased to 2 itime 758823
- itsplit 1
- acceleration/energy drift too large 7.79557515238690
- 17.5904411315425 split increased to 2 itime 758863
- itsplit 1
- acceleration/energy drift too large 5.84769131371794
- 10.8634552419694 split increased to 2 itime 758952
- itsplit 1
- acceleration/energy drift too large 3.94472425635920
- 10.4011755976626 split increased to 2 itime 759251
- itsplit 1
-Velocities reset to random values, time 151999.80
- acceleration/energy drift too large 4.26161543296282
- 10.3240775023182 split increased to 2 itime 764223
- itsplit 1
- acceleration/energy drift too large 5.42060149807675
- 30.3274473655174 split increased to 2 itime 764862
- itsplit 1
- acceleration/energy drift too large 3.90666790878864
- 10.6838065309903 split increased to 2 itime 764910
- itsplit 1
- acceleration/energy drift too large 5.72714213429064
- 26.7704383914941 split increased to 2 itime 765419
- itsplit 1
- acceleration/energy drift too large 4.26545540107464
- 13.2486676087628 split increased to 2 itime 768439
- itsplit 1
- acceleration/energy drift too large 5.36282557354466
- 15.5673086771597 split increased to 2 itime 768964
- itsplit 1
- acceleration/energy drift too large 6.17663238723834
- 30.6427002908346 split increased to 2 itime 769271
- itsplit 1
- acceleration/energy drift too large 9.71230506903307
- 41.4505087031495 split increased to 2 itime 769398
- itsplit 1
- acceleration/energy drift too large 8.83971871468189
- 25.9729073655119 split increased to 2 itime 769416
- itsplit 1
- acceleration/energy drift too large 4.67587027693984
- 13.1815496581720 split increased to 2 itime 769804
- itsplit 1
-Velocities reset to random values, time 153999.80
- acceleration/energy drift too large 2.93869723237927
- 20.3869529098574 split increased to 2 itime 770649
- itsplit 1
- acceleration/energy drift too large 3.45100585290910
- 14.6994978178362 split increased to 2 itime 771159
- itsplit 1
- acceleration/energy drift too large 5.41305444534499
- 11.9463377590223 split increased to 2 itime 773194
- itsplit 1
- acceleration/energy drift too large 2.21566093752249
- 10.3322205482370 split increased to 2 itime 773337
- itsplit 1
- acceleration/energy drift too large 8.44252853303192
- 21.7141046765125 split increased to 2 itime 773991
- itsplit 1
- acceleration/energy drift too large 4.71336369540746
- 12.4341213248099 split increased to 2 itime 774637
- itsplit 1
- acceleration/energy drift too large 6.18727814603421
- 16.7645617593299 split increased to 2 itime 776330
- itsplit 1
- acceleration/energy drift too large 2.27904636501192
- 10.6961990358938 split increased to 4 itime 776330
- itsplit 1
- acceleration/energy drift too large 2.50456007561099
- 11.1806767994931 split increased to 2 itime 777553
- itsplit 1
- acceleration/energy drift too large 4.70360253245457
- 14.2608028773883 split increased to 2 itime 777986
- itsplit 1
- acceleration/energy drift too large 6.01283452132286
- 14.9454379960258 split increased to 2 itime 779791
- itsplit 1
-Velocities reset to random values, time 155999.80
- acceleration/energy drift too large 2.10273356257461
- 10.2081232355262 split increased to 2 itime 780287
- itsplit 1
- acceleration/energy drift too large 2.56658434251135
- 17.0189388217763 split increased to 2 itime 780460
- itsplit 1
- acceleration/energy drift too large 2.98878201285777
- 18.2246038541938 split increased to 2 itime 782272
- itsplit 1
- acceleration/energy drift too large 7.58951264571760
- 11.2409749120134 split increased to 2 itime 784213
- itsplit 1
- acceleration/energy drift too large 9.14640845397853
- 37.7725798472462 split increased to 2 itime 786039
- itsplit 1
-Velocities reset to random values, time 157999.80
- acceleration/energy drift too large 5.39539268687014
- 10.2989045686283 split increased to 2 itime 791426
- itsplit 1
- acceleration/energy drift too large 4.49565803929829
- 10.5511352643648 split increased to 2 itime 792506
- itsplit 1
- acceleration/energy drift too large 2.81434272847603
- 15.3854891989203 split increased to 2 itime 792604
- itsplit 1
- acceleration/energy drift too large 2.94216014277568
- 18.3404320468981 split increased to 2 itime 798412
- itsplit 1
- acceleration/energy drift too large 5.64795855293663
- 25.1962527061295 split increased to 2 itime 799527
- 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= 265.816406250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.25000 8
-ACC 2 260.00000 0.25000 8
-ACC 3 270.00000 0.25000 8
-ACC 4 280.00000 0.37500 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 0.50000 8
-ACC 9 330.00000 0.37500 8
-ACC 10 340.00000 0.62500 8
-ACC 11 350.00000 0.75000 8
-ACC 12 360.00000 0.75000 8
-ACC 13 370.00000 0.87500 8
-ACC 14 380.00000 0.62500 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 5.69184022659095
- 18.1280788398406 split increased to 2 itime 801759
- itsplit 1
- acceleration/energy drift too large 2.47663437551951
- 15.9730202066525 split increased to 2 itime 802462
- itsplit 1
- acceleration/energy drift too large 4.64495268520800
- 17.4308872191671 split increased to 2 itime 803735
- itsplit 1
- acceleration/energy drift too large 3.31684780375985
- 18.6879210932804 split increased to 2 itime 804402
- itsplit 1
- acceleration/energy drift too large 5.36922286923187
- 21.9532937348521 split increased to 2 itime 804660
- itsplit 1
- acceleration/energy drift too large 6.37825114896446
- 14.4491818413710 split increased to 2 itime 806590
- itsplit 1
- acceleration/energy drift too large 4.98119093288604
- 11.4007966765606 split increased to 2 itime 808191
- itsplit 1
- acceleration/energy drift too large 9.18021482829698
- 42.0871825364108 split increased to 2 itime 808829
- itsplit 1
- acceleration/energy drift too large 5.74378967193748
- 11.8684945271402 split increased to 2 itime 809174
- itsplit 1
- acceleration/energy drift too large 7.00466679942705
- 19.5318128570421 split increased to 2 itime 809470
- itsplit 1
-Velocities reset to random values, time 161999.80
- acceleration/energy drift too large 2.77593587926664
- 13.3494036855375 split increased to 2 itime 813319
- itsplit 1
- acceleration/energy drift too large 3.11328474800247
- 21.7262258784563 split increased to 2 itime 813356
- itsplit 1
- acceleration/energy drift too large 2.57694577633394
- 11.4204989083551 split increased to 2 itime 813360
- itsplit 1
- acceleration/energy drift too large 12.1364311482590
- 51.2784880555406 split increased to 2 itime 813605
- itsplit 1
- acceleration/energy drift too large 7.12272239687025
- 12.9161851105933 split increased to 2 itime 814118
- itsplit 1
- acceleration/energy drift too large 3.60834820891743
- 10.7802410161634 split increased to 2 itime 815123
- itsplit 1
- acceleration/energy drift too large 7.02335379907620
- 17.4651182685528 split increased to 2 itime 816286
- itsplit 1
- acceleration/energy drift too large 6.12054129750139
- 16.0343062222713 split increased to 2 itime 817933
- itsplit 1
- acceleration/energy drift too large 7.17836800952848
- 19.1722670107335 split increased to 2 itime 818820
- itsplit 1
- acceleration/energy drift too large 3.14246641736954
- 21.8242019947103 split increased to 2 itime 819874
- itsplit 1
-Velocities reset to random values, time 163999.80
- acceleration/energy drift too large 2.16346670520375
- 11.8892441673650 split increased to 2 itime 820585
- itsplit 1
- acceleration/energy drift too large 3.73661148415550
- 12.1494505880900 split increased to 2 itime 822409
- itsplit 1
- acceleration/energy drift too large 5.44775386212662
- 12.2232342894893 split increased to 2 itime 829578
- itsplit 1
-Velocities reset to random values, time 165999.80
- acceleration/energy drift too large 5.67367285137345
- 20.5568770474535 split increased to 2 itime 830374
- itsplit 1
- acceleration/energy drift too large 4.51949677762530
- 21.1283251782690 split increased to 2 itime 831529
- itsplit 1
- acceleration/energy drift too large 11.1377430754238
- 56.6130897268729 split increased to 2 itime 832140
- itsplit 1
- acceleration/energy drift too large 6.13628494692663
- 19.8917363160433 split increased to 2 itime 833270
- itsplit 1
- acceleration/energy drift too large 2.70129240808395
- 18.1934208995214 split increased to 2 itime 834029
- itsplit 1
- acceleration/energy drift too large 20.4983321101833
- 141.933726209782 split increased to 2 itime 834354
- itsplit 1
- acceleration/energy drift too large 2.92534341216855
- 12.4061421769750 split increased to 4 itime 834354
- itsplit 2
- acceleration/energy drift too large 3.42933184399123
- 10.5778107537472 split increased to 2 itime 834676
- itsplit 1
- acceleration/energy drift too large 11.5382490567512
- 67.2381839984131 split increased to 2 itime 834867
- itsplit 1
- acceleration/energy drift too large 2.13017916159000
- 10.0590881328853 split increased to 4 itime 834867
- itsplit 1
- acceleration/energy drift too large 6.77442035953581
- 22.2520985807958 split increased to 2 itime 835023
- itsplit 1
- acceleration/energy drift too large 6.10472729129359
- 18.9579373048869 split increased to 2 itime 835304
- itsplit 1
- acceleration/energy drift too large 3.59944010611146
- 12.5511990191480 split increased to 2 itime 835535
- itsplit 1
- acceleration/energy drift too large 3.71671638087789
- 15.1193490932687 split increased to 2 itime 836190
- itsplit 1
- acceleration/energy drift too large 6.55799735346748
- 14.4341344240815 split increased to 2 itime 836703
- itsplit 1
- acceleration/energy drift too large 7.37759763767898
- 15.1466310800042 split increased to 2 itime 836955
- itsplit 1
- acceleration/energy drift too large 10.2845652929581
- 59.7222684264935 split increased to 2 itime 838442
- itsplit 1
- acceleration/energy drift too large 7.62617652490755
- 21.2560683382069 split increased to 2 itime 838574
- itsplit 1
- acceleration/energy drift too large 4.10001251782929
- 12.8615377889816 split increased to 2 itime 839088
- itsplit 1
-Velocities reset to random values, time 167999.80
- acceleration/energy drift too large 4.24112442100231
- 12.6374553292456 split increased to 2 itime 844561
- itsplit 1
- acceleration/energy drift too large 3.93799286257976
- 19.8886721813916 split increased to 2 itime 845685
- itsplit 1
- acceleration/energy drift too large 2.31945667505882
- 15.5587000295129 split increased to 2 itime 847050
- itsplit 1
- acceleration/energy drift too large 4.88169163942168
- 11.5358880255945 split increased to 2 itime 847216
- itsplit 1
- acceleration/energy drift too large 3.52358276704927
- 16.9686750137679 split increased to 2 itime 847217
- itsplit 1
- acceleration/energy drift too large 1.42764555010007
- 10.9926494209312 split increased to 2 itime 847223
- itsplit 1
- acceleration/energy drift too large 3.51109305242172
- 11.8099663899081 split increased to 2 itime 847461
- itsplit 1
- acceleration/energy drift too large 5.77892541914608
- 12.7975231500319 split increased to 2 itime 848154
- itsplit 1
- acceleration/energy drift too large 3.09843795429636
- 13.7478467475547 split increased to 2 itime 848165
- itsplit 1
- acceleration/energy drift too large 4.43237670476176
- 19.9750104407127 split increased to 2 itime 848230
- itsplit 1
- acceleration/energy drift too large 13.7148042146841
- 70.7941393867578 split increased to 2 itime 848491
- itsplit 1
-Velocities reset to random values, time 169999.80
- acceleration/energy drift too large 7.61676421297572
- 21.4259325254340 split increased to 2 itime 850260
- itsplit 1
- acceleration/energy drift too large 1.25346456330917
- 10.3457858717038 split increased to 2 itime 850261
- itsplit 1
- acceleration/energy drift too large 1.74665638515017
- 10.0482023647463 split increased to 2 itime 850470
- itsplit 1
- acceleration/energy drift too large 1.70728092273426
- 10.9568563307795 split increased to 2 itime 851185
- itsplit 1
- acceleration/energy drift too large 23.1852183384183
- 176.963727538405 split increased to 2 itime 851300
- itsplit 1
- acceleration/energy drift too large 5.83472572879691
- 44.9471860778641 split increased to 4 itime 851300
- itsplit 2
- acceleration/energy drift too large 2.22588804191595
- 10.0742773097540 split increased to 2 itime 852465
- itsplit 1
- acceleration/energy drift too large 4.13914778293874
- 11.3651680708259 split increased to 2 itime 853616
- itsplit 1
- acceleration/energy drift too large 2.70993643702732
- 10.0081245656962 split increased to 2 itime 853623
- itsplit 1
- acceleration/energy drift too large 2.40723452119426
- 10.7955911606517 split increased to 2 itime 853648
- itsplit 1
- acceleration/energy drift too large 3.58259873352019
- 10.2638629899012 split increased to 2 itime 853652
- itsplit 1
- acceleration/energy drift too large 1.73599459549526
- 11.0573504480056 split increased to 2 itime 853656
- itsplit 1
- acceleration/energy drift too large 3.45764380535926
- 16.8964129071071 split increased to 2 itime 853657
- itsplit 1
- acceleration/energy drift too large 6.87824727924225
- 25.8022775788538 split increased to 2 itime 853739
- itsplit 1
- acceleration/energy drift too large 6.43033353188756
- 14.5649848290852 split increased to 2 itime 853947
- itsplit 1
- acceleration/energy drift too large 4.53570505648495
- 11.3665608311547 split increased to 2 itime 854696
- itsplit 1
- acceleration/energy drift too large 7.30444034511156
- 13.4876067717069 split increased to 2 itime 854844
- itsplit 1
- acceleration/energy drift too large 2.05742891643888
- 15.3086194851741 split increased to 2 itime 854845
- itsplit 1
- acceleration/energy drift too large 5.77077988432234
- 10.8974940192393 split increased to 2 itime 856594
- itsplit 1
- acceleration/energy drift too large 7.44919000350047
- 23.7195158818458 split increased to 2 itime 857366
- itsplit 1
- acceleration/energy drift too large 9.63640978450148
- 34.5381116486810 split increased to 2 itime 857682
- itsplit 1
- acceleration/energy drift too large 8.34775496729379
- 27.6122498528047 split increased to 2 itime 857751
- itsplit 1
- acceleration/energy drift too large 5.00186915474457
- 13.0090747190353 split increased to 2 itime 859281
- itsplit 1
- acceleration/energy drift too large 14.8450733701072
- 75.6464389573518 split increased to 2 itime 859625
- itsplit 1
- acceleration/energy drift too large 3.09785458102877
- 13.0526652410475 split increased to 4 itime 859625
- itsplit 2
-Velocities reset to random values, time 171999.80
- acceleration/energy drift too large 7.41609016096907
- 16.1050878059863 split increased to 2 itime 860022
- itsplit 1
- acceleration/energy drift too large 2.07651375960769
- 10.5726606871485 split increased to 2 itime 860332
- itsplit 1
- acceleration/energy drift too large 5.66007319700235
- 10.4105021818082 split increased to 2 itime 860651
- itsplit 1
- acceleration/energy drift too large 1.46846363652615
- 10.9867888832103 split increased to 2 itime 863133
- itsplit 1
- acceleration/energy drift too large 7.76385210438962
- 14.3630035042602 split increased to 2 itime 863363
- itsplit 1
- acceleration/energy drift too large 3.39053408494881
- 14.3143686945423 split increased to 2 itime 863372
- itsplit 1
- acceleration/energy drift too large 2.17731615305919
- 10.3774169559808 split increased to 2 itime 864248
- itsplit 1
- acceleration/energy drift too large 7.25677976608566
- 13.7519799734021 split increased to 2 itime 865143
- itsplit 1
- acceleration/energy drift too large 4.24892525517722
- 10.0950234098636 split increased to 2 itime 865614
- itsplit 1
- acceleration/energy drift too large 6.97936068887209
- 16.1383161993253 split increased to 2 itime 866791
- itsplit 1
- acceleration/energy drift too large 3.41863373899590
- 19.5395588049961 split increased to 2 itime 867806
- itsplit 1
- acceleration/energy drift too large 5.23617498550461
- 15.1326931206492 split increased to 2 itime 869259
- itsplit 1
-Velocities reset to random values, time 173999.80
- acceleration/energy drift too large 1.64817884713869
- 10.6718762542544 split increased to 2 itime 871728
- itsplit 1
- acceleration/energy drift too large 2.64991039509377
- 17.2711364361803 split increased to 2 itime 872793
- itsplit 1
- acceleration/energy drift too large 1.60885451060608
- 10.5819203194047 split increased to 2 itime 873183
- itsplit 1
- acceleration/energy drift too large 7.13786809547889
- 20.5851851889687 split increased to 2 itime 874636
- itsplit 1
- acceleration/energy drift too large 8.74590638146913
- 45.8501577713050 split increased to 2 itime 874890
- itsplit 1
- acceleration/energy drift too large 5.72391699352570
- 13.1322679531432 split increased to 2 itime 875229
- itsplit 1
- acceleration/energy drift too large 5.23245853845938
- 11.8474157976269 split increased to 2 itime 875550
- itsplit 1
- acceleration/energy drift too large 3.90872771482160
- 14.6336002512943 split increased to 2 itime 875955
- itsplit 1
- acceleration/energy drift too large 10.5948759859610
- 72.7415040140564 split increased to 2 itime 876367
- itsplit 1
- acceleration/energy drift too large 2.50743896692760
- 17.5511352358369 split increased to 4 itime 876367
- itsplit 2
- acceleration/energy drift too large 5.45310574325695
- 16.3733096766231 split increased to 2 itime 877410
- itsplit 1
- acceleration/energy drift too large 4.37473321542774
- 13.8348820175006 split increased to 2 itime 877651
- itsplit 1
- acceleration/energy drift too large 10.7244023380286
- 50.9336788235978 split increased to 2 itime 878249
- itsplit 1
- acceleration/energy drift too large 5.18028800254101
- 12.8146896720739 split increased to 2 itime 878316
- itsplit 1
- acceleration/energy drift too large 7.28666163229163
- 36.9673364947130 split increased to 2 itime 878936
- itsplit 1
- acceleration/energy drift too large 7.15155495113731
- 22.2206746839901 split increased to 2 itime 879719
- itsplit 1
-Velocities reset to random values, time 175999.80
- acceleration/energy drift too large 3.04155929576440
- 15.4115702151892 split increased to 2 itime 880278
- itsplit 1
- acceleration/energy drift too large 3.16678999519365
- 11.5718368283976 split increased to 2 itime 881270
- itsplit 1
- acceleration/energy drift too large 10.4156698878578
- 36.7099774172981 split increased to 2 itime 882035
- itsplit 1
- acceleration/energy drift too large 5.65693232174793
- 16.0428206416266 split increased to 2 itime 882036
- itsplit 1
- acceleration/energy drift too large 6.83831314791312
- 17.8957234064306 split increased to 2 itime 882067
- itsplit 1
- acceleration/energy drift too large 8.59895810607212
- 32.0850562122842 split increased to 2 itime 882420
- itsplit 1
- acceleration/energy drift too large 4.99202882972358
- 16.0263553552008 split increased to 2 itime 882855
- itsplit 1
- acceleration/energy drift too large 5.88678025580808
- 15.3089865371650 split increased to 2 itime 883118
- itsplit 1
- acceleration/energy drift too large 1.47859703867085
- 10.0326091492983 split increased to 2 itime 883139
- itsplit 1
- acceleration/energy drift too large 4.52501924176382
- 10.7129878632890 split increased to 2 itime 883322
- itsplit 1
- acceleration/energy drift too large 5.48010430901215
- 33.6195967244205 split increased to 2 itime 884599
- itsplit 1
- acceleration/energy drift too large 6.99470321115315
- 16.6770373791266 split increased to 2 itime 884832
- itsplit 1
- acceleration/energy drift too large 4.68005540740358
- 24.8459125306157 split increased to 2 itime 885142
- itsplit 1
- acceleration/energy drift too large 7.25869158305505
- 29.0120929239644 split increased to 2 itime 885207
- itsplit 1
- acceleration/energy drift too large 1.51422973819358
- 10.2532439784850 split increased to 2 itime 885950
- itsplit 1
- acceleration/energy drift too large 6.12418522022765
- 12.9651893813281 split increased to 2 itime 886965
- itsplit 1
- acceleration/energy drift too large 9.04493472932401
- 67.2062976139063 split increased to 2 itime 888944
- itsplit 1
-Velocities reset to random values, time 177999.80
- acceleration/energy drift too large 5.44279128763719
- 16.1977237804722 split increased to 2 itime 890914
- itsplit 1
- acceleration/energy drift too large 2.98599176791019
- 11.3821778983402 split increased to 2 itime 891213
- itsplit 1
- acceleration/energy drift too large 3.81286671581420
- 11.3874238264290 split increased to 2 itime 891375
- itsplit 1
- acceleration/energy drift too large 2.28323005572603
- 10.4329197728991 split increased to 2 itime 891376
- itsplit 1
- acceleration/energy drift too large 1.46143319934128
- 10.0810753331585 split increased to 2 itime 891412
- itsplit 1
- acceleration/energy drift too large 5.90860871096849
- 10.7028202187818 split increased to 2 itime 892340
- itsplit 1
- acceleration/energy drift too large 6.23725888954031
- 10.9737767380300 split increased to 2 itime 892750
- itsplit 1
- acceleration/energy drift too large 6.04263429752423
- 11.4192604564588 split increased to 2 itime 893516
- itsplit 1
- acceleration/energy drift too large 1.36363151639066
- 14.9549676243359 split increased to 2 itime 893517
- itsplit 1
- acceleration/energy drift too large 5.80354298981718
- 23.3144240077405 split increased to 2 itime 893891
- itsplit 1
- acceleration/energy drift too large 5.53705885327489
- 13.1404589373159 split increased to 2 itime 894303
- itsplit 1
- acceleration/energy drift too large 5.57505344970647
- 35.0291608743835 split increased to 2 itime 894439
- itsplit 1
- acceleration/energy drift too large 4.73560323769449
- 10.2343307646691 split increased to 2 itime 894518
- itsplit 1
- acceleration/energy drift too large 2.34188372422203
- 10.1090542080905 split increased to 2 itime 894521
- itsplit 1
- acceleration/energy drift too large 2.33312511256594
- 14.3259697837337 split increased to 2 itime 895362
- itsplit 1
- acceleration/energy drift too large 4.20299671115865
- 12.4012410490702 split increased to 2 itime 896398
- itsplit 1
- acceleration/energy drift too large 8.18465640607453
- 21.9271982563789 split increased to 2 itime 897851
- itsplit 1
- acceleration/energy drift too large 3.32741619794941
- 10.7680615037247 split increased to 2 itime 897927
- itsplit 1
- acceleration/energy drift too large 3.40967899146859
- 13.8536590808121 split increased to 2 itime 897942
- itsplit 1
- acceleration/energy drift too large 5.03182055004415
- 18.5305579767087 split increased to 2 itime 897952
- itsplit 1
- acceleration/energy drift too large 1.12732609478702
- 10.7766841754608 split increased to 2 itime 897953
- itsplit 1
- acceleration/energy drift too large 7.84260083417092
- 20.1209981965304 split increased to 2 itime 898205
- itsplit 1
- acceleration/energy drift too large 6.21848528036386
- 12.2787210214647 split increased to 2 itime 898539
- itsplit 1
- acceleration/energy drift too large 2.98359369610689
- 18.5638003096556 split increased to 2 itime 898540
- itsplit 1
- acceleration/energy drift too large 3.43442930017535
- 18.8735192206141 split increased to 2 itime 898880
- itsplit 1
- acceleration/energy drift too large 5.74268209119594
- 11.9353856039829 split increased to 2 itime 899039
- itsplit 1
- acceleration/energy drift too large 3.90910844791614
- 11.3188741676049 split increased to 2 itime 899048
- itsplit 1
- acceleration/energy drift too large 5.31330945388802
- 11.5642423734856 split increased to 2 itime 899110
- itsplit 1
- acceleration/energy drift too large 3.24956281672921
- 10.5742889055526 split increased to 2 itime 899205
- 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= 299.007812500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.22222 9
-ACC 2 260.00000 0.33333 9
-ACC 3 270.00000 0.22222 9
-ACC 4 280.00000 0.33333 9
-ACC 5 290.00000 0.44444 9
-ACC 6 300.00000 0.66667 9
-ACC 7 310.00000 0.77778 9
-ACC 8 320.00000 0.44444 9
-ACC 9 330.00000 0.44444 9
-ACC 10 340.00000 0.66667 9
-ACC 11 350.00000 0.66667 9
-ACC 12 360.00000 0.77778 9
-ACC 13 370.00000 0.88889 9
-ACC 14 380.00000 0.55556 9
-ACC 15 390.00000 1.00000 9
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 4.82368802921549
- 13.6421628756562 split increased to 2 itime 900765
- itsplit 1
- acceleration/energy drift too large 5.98052998246538
- 23.1274777474374 split increased to 2 itime 900873
- itsplit 1
- acceleration/energy drift too large 6.80893839204201
- 16.8767214582349 split increased to 2 itime 901034
- itsplit 1
- acceleration/energy drift too large 10.6144134483369
- 66.0966577666819 split increased to 2 itime 902080
- itsplit 1
- acceleration/energy drift too large 5.44445353846461
- 19.1256863761353 split increased to 2 itime 902374
- itsplit 1
- acceleration/energy drift too large 9.18859165711041
- 23.8166355527368 split increased to 2 itime 903471
- itsplit 1
- acceleration/energy drift too large 5.85708958701127
- 15.1951721161878 split increased to 2 itime 903536
- itsplit 1
- acceleration/energy drift too large 2.99308965698921
- 11.2332940109566 split increased to 2 itime 905714
- itsplit 1
- acceleration/energy drift too large 4.22094657305750
- 14.5803227366630 split increased to 2 itime 907752
- itsplit 1
- acceleration/energy drift too large 12.1125803036138
- 65.7642358608055 split increased to 2 itime 907774
- itsplit 1
-Velocities reset to random values, time 181999.80
- acceleration/energy drift too large 5.67335372256489
- 10.7714139643284 split increased to 2 itime 910871
- itsplit 1
- acceleration/energy drift too large 2.72854967366822
- 10.2607538913406 split increased to 2 itime 911036
- itsplit 1
- acceleration/energy drift too large 5.36953982367223
- 19.4697687649785 split increased to 2 itime 911565
- itsplit 1
- acceleration/energy drift too large 2.30019881623473
- 10.8441282903030 split increased to 2 itime 911722
- itsplit 1
- acceleration/energy drift too large 1.72576940666181
- 10.4306281248040 split increased to 2 itime 911854
- itsplit 1
- acceleration/energy drift too large 5.97119343970760
- 13.6745495033832 split increased to 2 itime 913960
- itsplit 1
- acceleration/energy drift too large 3.23890084580720
- 11.1383210881814 split increased to 2 itime 914084
- itsplit 1
- acceleration/energy drift too large 2.07903286224359
- 10.7640139455406 split increased to 2 itime 914088
- itsplit 1
- acceleration/energy drift too large 2.48672531371296
- 10.0195037052556 split increased to 2 itime 914134
- itsplit 1
- acceleration/energy drift too large 1.94400968237028
- 10.3761621998616 split increased to 2 itime 914150
- itsplit 1
- acceleration/energy drift too large 2.43758128430592
- 11.7363531989760 split increased to 2 itime 918845
- itsplit 1
- acceleration/energy drift too large 6.26722537433831
- 14.0925551871593 split increased to 2 itime 919566
- itsplit 1
-Velocities reset to random values, time 183999.80
- acceleration/energy drift too large 6.37109564253421
- 17.9572166793548 split increased to 2 itime 921389
- itsplit 1
- acceleration/energy drift too large 12.4659339423661
- 65.8059027794830 split increased to 2 itime 922339
- itsplit 1
- acceleration/energy drift too large 10.0182211429363
- 40.8104012668853 split increased to 2 itime 925388
- itsplit 1
- acceleration/energy drift too large 2.63723618003640
- 10.4583400064920 split increased to 2 itime 925389
- itsplit 1
- acceleration/energy drift too large 8.33987894753547
- 46.7863826128733 split increased to 2 itime 928034
- itsplit 1
- acceleration/energy drift too large 21.0372398424032
- 134.920848471675 split increased to 2 itime 928592
- itsplit 1
- acceleration/energy drift too large 5.80514845769977
- 13.5020855326688 split increased to 2 itime 929906
- itsplit 1
-Velocities reset to random values, time 185999.80
- acceleration/energy drift too large 13.2024682519722
- 53.2875104508250 split increased to 2 itime 930585
- itsplit 1
- acceleration/energy drift too large 7.88818797561089
- 28.2728988325523 split increased to 2 itime 932633
- itsplit 1
- acceleration/energy drift too large 8.72042223669646
- 29.4169786639350 split increased to 2 itime 932968
- itsplit 1
- acceleration/energy drift too large 7.36421582873760
- 18.4217453222693 split increased to 2 itime 932970
- itsplit 1
- acceleration/energy drift too large 5.74482303346187
- 17.1430252974376 split increased to 2 itime 933678
- itsplit 1
- acceleration/energy drift too large 4.74471171677820
- 20.5466929330079 split increased to 2 itime 933679
- itsplit 1
- acceleration/energy drift too large 8.40174722963854
- 44.8172797133941 split increased to 2 itime 935686
- itsplit 1
- acceleration/energy drift too large 5.60457915161304
- 10.9644537331276 split increased to 2 itime 935786
- itsplit 1
- acceleration/energy drift too large 13.2132124291398
- 62.2035986886151 split increased to 2 itime 936814
- itsplit 1
- acceleration/energy drift too large 3.60528580622789
- 17.7137845884595 split increased to 4 itime 936814
- itsplit 1
- acceleration/energy drift too large 7.08029758737763
- 15.8637557271129 split increased to 2 itime 936903
- itsplit 1
- acceleration/energy drift too large 5.05349395998550
- 11.2097909864813 split increased to 2 itime 936904
- itsplit 1
- acceleration/energy drift too large 2.60808895022167
- 12.8740694705739 split increased to 2 itime 936923
- itsplit 1
- acceleration/energy drift too large 1.57421680792501
- 10.6238085654930 split increased to 2 itime 936931
- itsplit 1
- acceleration/energy drift too large 2.90669351288654
- 13.0830267837424 split increased to 2 itime 936936
- itsplit 1
- acceleration/energy drift too large 2.78610607919842
- 11.0885667120968 split increased to 2 itime 936990
- itsplit 1
- acceleration/energy drift too large 1.88505880123517
- 11.0967573009299 split increased to 2 itime 937003
- itsplit 1
- acceleration/energy drift too large 2.69506251547563
- 11.9734211769229 split increased to 2 itime 937019
- itsplit 1
- acceleration/energy drift too large 5.78895928181942
- 11.1239681782119 split increased to 2 itime 937255
- itsplit 1
- acceleration/energy drift too large 4.48012726678586
- 13.1635129760172 split increased to 2 itime 937256
- itsplit 1
- acceleration/energy drift too large 2.76565816339475
- 10.1199897612422 split increased to 2 itime 937277
- itsplit 1
- acceleration/energy drift too large 4.98721106778551
- 13.7651969613067 split increased to 2 itime 938036
- itsplit 1
- acceleration/energy drift too large 0.923091925374798
- 10.4479663855157 split increased to 2 itime 938321
- itsplit 1
- acceleration/energy drift too large 11.9504641933095
- 80.5931812193447 split increased to 2 itime 938369
- itsplit 1
- acceleration/energy drift too large 4.99217377897964
- 11.6159104143042 split increased to 2 itime 939148
- itsplit 1
- acceleration/energy drift too large 3.54988762112421
- 28.3011797768066 split increased to 2 itime 939187
- itsplit 1
-Velocities reset to random values, time 187999.80
- acceleration/energy drift too large 6.92865329939945
- 11.4822849825533 split increased to 2 itime 940285
- itsplit 1
- acceleration/energy drift too large 2.62793706555398
- 14.9958395222445 split increased to 2 itime 940344
- itsplit 1
- acceleration/energy drift too large 5.70367793058562
- 10.5875374534005 split increased to 2 itime 940746
- itsplit 1
- acceleration/energy drift too large 4.44116196247668
- 12.1228989146526 split increased to 2 itime 940922
- itsplit 1
- acceleration/energy drift too large 8.18312541026125
- 19.8339467138795 split increased to 2 itime 940931
- itsplit 1
- acceleration/energy drift too large 6.98736707156805
- 18.2824841963795 split increased to 2 itime 943623
- itsplit 1
- acceleration/energy drift too large 5.14910493346517
- 13.9451924775376 split increased to 2 itime 944679
- itsplit 1
- acceleration/energy drift too large 4.36359686208472
- 16.2828561376254 split increased to 2 itime 945318
- itsplit 1
- acceleration/energy drift too large 4.58080211106113
- 10.4122380122154 split increased to 2 itime 945882
- itsplit 1
- acceleration/energy drift too large 1.70145483633355
- 10.0130354513207 split increased to 2 itime 946192
- itsplit 1
- acceleration/energy drift too large 3.11471235612131
- 11.4619429889393 split increased to 2 itime 946213
- itsplit 1
- acceleration/energy drift too large 16.3556721211434
- 101.717028494778 split increased to 2 itime 946267
- itsplit 1
- acceleration/energy drift too large 3.70337056158655
- 12.5959285066431 split increased to 2 itime 946270
- itsplit 1
- acceleration/energy drift too large 6.86864906207358
- 20.6828336704770 split increased to 2 itime 946631
- itsplit 1
- acceleration/energy drift too large 4.18051476063413
- 11.5707611261808 split increased to 2 itime 947163
- itsplit 1
- acceleration/energy drift too large 7.05720366098287
- 18.2206261696807 split increased to 2 itime 947792
- itsplit 1
-Velocities reset to random values, time 189999.80
- acceleration/energy drift too large 10.3946553630481
- 45.7815968087870 split increased to 2 itime 950378
- itsplit 1
- acceleration/energy drift too large 2.86368993728489
- 17.2523196750700 split increased to 2 itime 950385
- itsplit 1
- acceleration/energy drift too large 5.40755585567915
- 10.3735161976082 split increased to 2 itime 953798
- itsplit 1
- acceleration/energy drift too large 5.77047333974896
- 16.1525516184645 split increased to 2 itime 954348
- itsplit 1
- acceleration/energy drift too large 7.98359286281212
- 39.3268353467163 split increased to 2 itime 954537
- itsplit 1
- acceleration/energy drift too large 4.60124924946029
- 16.0312740792313 split increased to 2 itime 955466
- itsplit 1
- acceleration/energy drift too large 5.69492507498257
- 19.4703844221067 split increased to 2 itime 956291
- itsplit 1
- acceleration/energy drift too large 2.18141982694780
- 10.6734477491512 split increased to 2 itime 958093
- itsplit 1
- acceleration/energy drift too large 5.83724784612768
- 13.6108079418441 split increased to 2 itime 959899
- itsplit 1
-Velocities reset to random values, time 191999.80
- acceleration/energy drift too large 20.5649512047831
- 134.715368413637 split increased to 2 itime 960316
- itsplit 1
- acceleration/energy drift too large 4.95051319496715
- 32.4978314685220 split increased to 4 itime 960316
- itsplit 2
- acceleration/energy drift too large 6.50253993981921
- 12.1961460232320 split increased to 2 itime 960383
- itsplit 1
- acceleration/energy drift too large 6.44134358301477
- 14.1929884775347 split increased to 2 itime 960388
- itsplit 1
- acceleration/energy drift too large 4.35892798912716
- 13.4506961528893 split increased to 2 itime 960397
- itsplit 1
- acceleration/energy drift too large 4.43858552011945
- 10.3294839203793 split increased to 2 itime 960410
- itsplit 1
- acceleration/energy drift too large 4.15316840105718
- 10.4953123018953 split increased to 2 itime 960636
- itsplit 1
- acceleration/energy drift too large 6.53245873010942
- 27.6205655379361 split increased to 2 itime 961035
- itsplit 1
- acceleration/energy drift too large 2.69243138114990
- 13.8401358595307 split increased to 2 itime 961365
- itsplit 1
- acceleration/energy drift too large 4.93459934784578
- 13.2466894552516 split increased to 2 itime 961735
- itsplit 1
- acceleration/energy drift too large 2.70109183263436
- 11.1469128486016 split increased to 2 itime 961736
- itsplit 1
- acceleration/energy drift too large 3.60378655464716
- 11.1066913652944 split increased to 2 itime 961775
- itsplit 1
- acceleration/energy drift too large 3.33023680871942
- 12.5205693786355 split increased to 2 itime 962719
- itsplit 1
- acceleration/energy drift too large 6.79238801390474
- 12.6895509681715 split increased to 2 itime 964525
- itsplit 1
- acceleration/energy drift too large 9.21473621211364
- 41.7158791247634 split increased to 2 itime 964956
- itsplit 1
- acceleration/energy drift too large 2.74929871068298
- 11.6129210296265 split increased to 2 itime 965669
- itsplit 1
- acceleration/energy drift too large 2.55751164724648
- 10.6758967733924 split increased to 2 itime 965705
- itsplit 1
- acceleration/energy drift too large 3.54157965977888
- 18.1537895132643 split increased to 2 itime 966314
- itsplit 1
- acceleration/energy drift too large 2.93756061764260
- 10.6379725872133 split increased to 2 itime 966500
- itsplit 1
- acceleration/energy drift too large 3.87164393659944
- 11.1006718370923 split increased to 2 itime 967104
- itsplit 1
- acceleration/energy drift too large 7.09124613676612
- 15.7105709560608 split increased to 2 itime 969343
- itsplit 1
-Velocities reset to random values, time 193999.80
- acceleration/energy drift too large 5.79809675570323
- 21.7378482413924 split increased to 2 itime 970719
- itsplit 1
- acceleration/energy drift too large 6.56416158729075
- 31.5275976749552 split increased to 2 itime 972715
- itsplit 1
- acceleration/energy drift too large 6.91328263593610
- 17.1086730499726 split increased to 2 itime 973213
- itsplit 1
- acceleration/energy drift too large 3.33847483385844
- 12.7974971721947 split increased to 2 itime 974162
- itsplit 1
- acceleration/energy drift too large 4.56642468215192
- 15.6819225036248 split increased to 2 itime 974600
- itsplit 1
- acceleration/energy drift too large 3.04932828794360
- 23.2367218393294 split increased to 2 itime 975769
- itsplit 1
- acceleration/energy drift too large 5.49600415458044
- 38.0401851899870 split increased to 2 itime 976041
- itsplit 1
- acceleration/energy drift too large 3.00962995967830
- 14.9941943149147 split increased to 2 itime 976744
- itsplit 1
- acceleration/energy drift too large 4.82735512356622
- 23.7754968482281 split increased to 2 itime 977268
- itsplit 1
- acceleration/energy drift too large 5.28695172418724
- 10.2103400580465 split increased to 2 itime 977743
- itsplit 1
- acceleration/energy drift too large 6.82973346182547
- 19.2601452094172 split increased to 2 itime 978248
- itsplit 1
- acceleration/energy drift too large 7.34499580150634
- 22.3818324423913 split increased to 2 itime 978601
- itsplit 1
- acceleration/energy drift too large 4.17722657933207
- 11.6966611800133 split increased to 2 itime 978686
- itsplit 1
-Velocities reset to random values, time 195999.80
- acceleration/energy drift too large 9.79631273152222
- 44.7981053851691 split increased to 2 itime 980537
- itsplit 1
- acceleration/energy drift too large 5.35527741767722
- 12.2585824378987 split increased to 2 itime 981156
- itsplit 1
- acceleration/energy drift too large 2.31600135654920
- 17.0487953303807 split increased to 2 itime 981157
- itsplit 1
- acceleration/energy drift too large 16.9278348650945
- 100.156528831723 split increased to 2 itime 981456
- itsplit 1
- acceleration/energy drift too large 3.59784435033988
- 18.6213091640340 split increased to 2 itime 981624
- itsplit 1
- acceleration/energy drift too large 5.07002279710988
- 24.9796199771663 split increased to 2 itime 981870
- itsplit 1
- acceleration/energy drift too large 18.0386805313001
- 101.252454451581 split increased to 2 itime 983100
- itsplit 1
- acceleration/energy drift too large 4.26570693109808
- 12.1164357680677 split increased to 2 itime 983545
- itsplit 1
- acceleration/energy drift too large 6.36053851009990
- 14.1828870345112 split increased to 2 itime 984806
- itsplit 1
- acceleration/energy drift too large 5.69526329989561
- 11.2653727455500 split increased to 2 itime 985209
- itsplit 1
- acceleration/energy drift too large 7.84097513330115
- 18.1059462194318 split increased to 2 itime 986539
- itsplit 1
- acceleration/energy drift too large 6.82660339043928
- 27.5577241300079 split increased to 2 itime 986681
- itsplit 1
- acceleration/energy drift too large 5.00887794572484
- 10.9137786957706 split increased to 2 itime 987058
- itsplit 1
- acceleration/energy drift too large 5.37489105492226
- 14.7933437916205 split increased to 2 itime 988822
- itsplit 1
- acceleration/energy drift too large 6.38363051258052
- 11.7961625988396 split increased to 2 itime 988899
- itsplit 1
- acceleration/energy drift too large 6.09571272777788
- 10.9097328663435 split increased to 2 itime 989436
- itsplit 1
- acceleration/energy drift too large 4.88233111833118
- 13.1355262665850 split increased to 2 itime 989437
- itsplit 1
-Velocities reset to random values, time 197999.80
- acceleration/energy drift too large 6.45937227896111
- 12.4014362998550 split increased to 2 itime 990049
- itsplit 1
- acceleration/energy drift too large 8.44443526310172
- 21.8259089982040 split increased to 2 itime 990238
- itsplit 1
- acceleration/energy drift too large 4.15198521348158
- 11.3841048992642 split increased to 2 itime 990300
- itsplit 1
- acceleration/energy drift too large 6.87585943391609
- 20.0924402965460 split increased to 2 itime 990326
- itsplit 1
- acceleration/energy drift too large 4.64008693769738
- 11.7873493510150 split increased to 2 itime 990335
- itsplit 1
- acceleration/energy drift too large 6.92521766370252
- 20.8247225340197 split increased to 2 itime 990358
- itsplit 1
- acceleration/energy drift too large 7.97906466613594
- 26.9169588127688 split increased to 2 itime 990468
- itsplit 1
- acceleration/energy drift too large 6.76654827642853
- 18.6070662507973 split increased to 2 itime 990706
- itsplit 1
- acceleration/energy drift too large 1.93643402696513
- 11.5307819249446 split increased to 2 itime 991544
- itsplit 1
- acceleration/energy drift too large 8.11243185777254
- 46.5351456509057 split increased to 2 itime 992799
- itsplit 1
- acceleration/energy drift too large 2.07194747691045
- 10.5073256515869 split increased to 2 itime 993279
- itsplit 1
- acceleration/energy drift too large 6.58702300177252
- 16.0689055943990 split increased to 2 itime 994185
- itsplit 1
- acceleration/energy drift too large 2.38741619215232
- 10.4985549579804 split increased to 2 itime 994812
- itsplit 1
- acceleration/energy drift too large 7.04936725061493
- 22.3586998263541 split increased to 2 itime 994934
- itsplit 1
- acceleration/energy drift too large 2.52390664567544
- 14.9951271877293 split increased to 2 itime 995056
- itsplit 1
- acceleration/energy drift too large 2.36550346214416
- 15.4781009056042 split increased to 2 itime 995379
- itsplit 1
- acceleration/energy drift too large 1.84701022052493
- 17.6382335341853 split increased to 2 itime 995704
- itsplit 1
- acceleration/energy drift too large 1.91443815475092
- 11.5809003734341 split increased to 2 itime 995708
- itsplit 1
- acceleration/energy drift too large 2.46266839065221
- 15.2083691587269 split increased to 2 itime 995713
- itsplit 1
- acceleration/energy drift too large 2.68861612893014
- 10.7539964415590 split increased to 2 itime 995900
- itsplit 1
- acceleration/energy drift too large 11.8422838541175
- 51.2133965489028 split increased to 2 itime 996163
- itsplit 1
- acceleration/energy drift too large 12.2713475104519
- 57.0841537923038 split increased to 2 itime 996269
- itsplit 1
- acceleration/energy drift too large 3.88864102064865
- 21.5518251888305 split increased to 4 itime 996269
- itsplit 1
- acceleration/energy drift too large 2.90501586657126
- 11.0613783374880 split increased to 2 itime 998744
- itsplit 1
- acceleration/energy drift too large 3.15445633832160
- 18.7205079903522 split increased to 2 itime 998792
- itsplit 1
- acceleration/energy drift too large 7.05952408139258
- 16.4341255421737 split increased to 2 itime 999843
- itsplit 1
- acceleration/energy drift too large 2.47601394342145
- 10.0446178545671 split increased to 2 itime 999844
- 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: 3.10430E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.31941E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 331.957031250000 sec