+++ /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
-Extended chain initial geometry.
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
-GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 0.000 0.000
-
-
-********************************************************************************
- Processor 0: end reading molecular data.
-********************************************************************************
-
-
-Replica exchange molecular dynamics (REMD) calculation.
-
-********************************************************************************
-
- Calling chainbuild
- Calling REMD
- MREMD 16 time before 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:
- -1.347581050579500E-017 1.082148419404750E-017 4.083578941150001E-018
-
-
- alpha-carbon coordinates centroid coordinates
- X Y Z X Y Z
-D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
-LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
-TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
-ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
-GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
-TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
-LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
-LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
-ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
-GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
-GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
-PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
-SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
-SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
-GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
-ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
-PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
-PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
-PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
-SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
-D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
-LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
-TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
-ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
-GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
-TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
-LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
-LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
-ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
-GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
-GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
-PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
-SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
-GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
-ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
-PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
-PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
-SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
-D 22 3.800 90.000 180.000 0.000 180.000 180.000
- Potential energy and its components
-
-Virtual-chain energies:
-
-EVDW= -1.680592E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 2.387106E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.520330E+00 WEIGHT= 8.010569D-01 (p-p)
-EVDWPP= -2.624923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 8.665144E-27 WEIGHT= 1.000000D+00 (stretching)
-EBE= 1.082023E+00 WEIGHT= 1.138730D+00 (bending)
-ESC= 9.168846E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 2.664535E-15 WEIGHT= 2.223965D+00 (torsional)
-ETORSD= -2.547586E+00 WEIGHT= 1.930120D+00 (double torsional)
-EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.501075E+00 WEIGHT= 5.672548D-01 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= 2.197932E+01 WEIGHT= 1.970561D-01 (electrostatic-local)
-ETURN3= -1.258124E+00 WEIGHT= 2.073316D+00 (turns, 3rd order)
-ETURN4= 9.498513E+00 WEIGHT= 8.760064D-01 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-UCONST= 0.000000E+00 (Constraint energy)
-ETOT= 2.499553E+01 (total)
-
-Initial:
- Kinetic energy 2.63515E+01
- potential energy 2.49955E+01
- total energy 5.13470E+01
-
- maximum acceleration 7.10627E-01
-
- Setup time 1.562500000000000E-002
- acceleration/energy drift too large 6.01872884619312
- 20.2592193938126 split increased to 2 itime 139
- itsplit 1
- acceleration/energy drift too large 4.74983079650855
- 19.5228610395193 split increased to 2 itime 766
- itsplit 1
- acceleration/energy drift too large 2.42980134136891
- 12.0406014227438 split increased to 2 itime 814
- itsplit 1
- acceleration/energy drift too large 2.72440113412620
- 19.5377049768865 split increased to 2 itime 1721
- itsplit 1
- acceleration/energy drift too large 3.15919805676186
- 13.6416206054045 split increased to 2 itime 2159
- itsplit 1
- acceleration/energy drift too large 4.49925170174960
- 12.6486736453362 split increased to 2 itime 2764
- itsplit 1
- acceleration/energy drift too large 4.96902320146049
- 15.8249185775960 split increased to 2 itime 2803
- itsplit 1
- acceleration/energy drift too large 3.86936220846959
- 19.0168887838164 split increased to 2 itime 3803
- itsplit 1
- acceleration/energy drift too large 7.20491206720874
- 20.9721304471975 split increased to 2 itime 5165
- itsplit 1
- acceleration/energy drift too large 2.84166893514261
- 10.1117521454467 split increased to 2 itime 6122
- itsplit 1
- acceleration/energy drift too large 3.05143756190817
- 10.6364332980644 split increased to 2 itime 6901
- itsplit 1
- acceleration/energy drift too large 7.70123589522393
- 23.7935036895577 split increased to 2 itime 7340
- itsplit 1
-Velocities reset to random values, time 1999.80
- acceleration/energy drift too large 11.6354071599874
- 51.5009864640833 split increased to 2 itime 11808
- itsplit 1
- acceleration/energy drift too large 5.28327594999131
- 11.1128643695182 split increased to 2 itime 12607
- itsplit 1
- acceleration/energy drift too large 2.38140641277758
- 19.1079051686024 split increased to 2 itime 13445
- itsplit 1
- acceleration/energy drift too large 12.2496712383343
- 64.9847489681614 split increased to 2 itime 13548
- itsplit 1
- acceleration/energy drift too large 7.44377174513165
- 22.7667228358058 split increased to 2 itime 13650
- itsplit 1
- acceleration/energy drift too large 4.20125556520394
- 10.2171757103044 split increased to 2 itime 14207
- itsplit 1
- acceleration/energy drift too large 6.60707563004684
- 18.8934595483807 split increased to 2 itime 14677
- itsplit 1
- acceleration/energy drift too large 7.45216174819551
- 24.4938606702042 split increased to 2 itime 15132
- itsplit 1
- acceleration/energy drift too large 6.99505557934837
- 18.7047318940532 split increased to 2 itime 17282
- itsplit 1
- acceleration/energy drift too large 2.23930018536109
- 11.7694706486093 split increased to 2 itime 18194
- itsplit 1
-Velocities reset to random values, time 3999.80
- acceleration/energy drift too large 5.47563395191991
- 14.2572925849945 split increased to 2 itime 21244
- itsplit 1
- acceleration/energy drift too large 3.62604081748416
- 17.0476062181967 split increased to 2 itime 21484
- itsplit 1
- acceleration/energy drift too large 2.97846143694444
- 10.9929107295660 split increased to 2 itime 21624
- itsplit 1
- acceleration/energy drift too large 9.48302167983757
- 45.8513332274356 split increased to 2 itime 22122
- itsplit 1
- acceleration/energy drift too large 10.8638437029045
- 58.6303764307960 split increased to 2 itime 22356
- itsplit 1
- acceleration/energy drift too large 2.54163811597567
- 13.2808399968031 split increased to 4 itime 22356
- itsplit 2
- acceleration/energy drift too large 5.07305132246483
- 24.6932332171085 split increased to 2 itime 23194
- itsplit 1
- acceleration/energy drift too large 3.00493628697445
- 18.2020936055883 split increased to 2 itime 23501
- itsplit 1
- acceleration/energy drift too large 4.78046968888152
- 16.3911739319017 split increased to 2 itime 24653
- itsplit 1
- acceleration/energy drift too large 5.51863359670277
- 21.6434203108233 split increased to 2 itime 26334
- itsplit 1
- acceleration/energy drift too large 3.96579870857696
- 13.8237246202860 split increased to 2 itime 26485
- itsplit 1
- acceleration/energy drift too large 6.12828016734532
- 42.8971634541535 split increased to 2 itime 26752
- itsplit 1
- acceleration/energy drift too large 4.11829826507824
- 15.5402866484302 split increased to 2 itime 26922
- itsplit 1
- acceleration/energy drift too large 6.04002406527162
- 16.7055308519018 split increased to 2 itime 27690
- itsplit 1
-Velocities reset to random values, time 5999.80
- acceleration/energy drift too large 8.38660842869076
- 25.3591960594494 split increased to 2 itime 34178
- itsplit 1
- acceleration/energy drift too large 10.9882246612523
- 58.7557177221095 split increased to 2 itime 36227
- itsplit 1
- acceleration/energy drift too large 5.05659941681037
- 31.8337369644708 split increased to 2 itime 36265
- itsplit 1
-Velocities reset to random values, time 7999.80
- acceleration/energy drift too large 2.71434857030693
- 17.4163763879749 split increased to 2 itime 40190
- itsplit 1
- acceleration/energy drift too large 4.30804696366580
- 13.8194511957359 split increased to 2 itime 42937
- itsplit 1
- acceleration/energy drift too large 5.36273804328155
- 14.7019083967302 split increased to 2 itime 46432
- itsplit 1
- acceleration/energy drift too large 5.21978786131259
- 30.1432910261118 split increased to 2 itime 46504
- itsplit 1
- acceleration/energy drift too large 3.99436874867100
- 13.2783035079613 split increased to 2 itime 48239
- itsplit 1
-Velocities reset to random values, time 9999.80
- acceleration/energy drift too large 3.96343649671360
- 11.8225748608274 split increased to 2 itime 50401
- itsplit 1
- acceleration/energy drift too large 3.50803757267449
- 12.7784136139136 split increased to 2 itime 51287
- itsplit 1
- acceleration/energy drift too large 6.23134277699863
- 19.9603968582112 split increased to 2 itime 52940
- itsplit 1
- acceleration/energy drift too large 6.51677331640127
- 19.0647823515166 split increased to 2 itime 53907
- itsplit 1
- acceleration/energy drift too large 3.15503159133594
- 11.4554547415408 split increased to 2 itime 53908
- itsplit 1
- acceleration/energy drift too large 6.84515553641081
- 14.3026941075444 split increased to 2 itime 54963
- itsplit 1
- acceleration/energy drift too large 5.20299172981178
- 15.1228442011201 split increased to 2 itime 57697
- itsplit 1
- acceleration/energy drift too large 3.30207550227888
- 23.1093744770291 split increased to 2 itime 58475
- itsplit 1
- acceleration/energy drift too large 4.89942409120106
- 12.1031448388269 split increased to 2 itime 59227
- itsplit 1
- acceleration/energy drift too large 3.17787244403120
- 16.4718673445683 split increased to 2 itime 59781
- itsplit 1
-Velocities reset to random values, time 11999.80
- acceleration/energy drift too large 6.97338281423259
- 17.1968575059626 split increased to 2 itime 65549
- itsplit 1
- acceleration/energy drift too large 7.64008965585912
- 25.1540520977120 split increased to 2 itime 66999
- itsplit 1
- acceleration/energy drift too large 9.86056027080071
- 44.9702180104463 split increased to 2 itime 67318
- itsplit 1
- acceleration/energy drift too large 3.21827674595868
- 11.6977308236240 split increased to 2 itime 69680
- itsplit 1
-Velocities reset to random values, time 13999.80
- acceleration/energy drift too large 4.30731565909926
- 20.7967818934947 split increased to 2 itime 72030
- itsplit 1
- acceleration/energy drift too large 7.83388976415359
- 26.1373163125412 split increased to 2 itime 72712
- itsplit 1
- acceleration/energy drift too large 4.07923425251393
- 11.5761095281845 split increased to 2 itime 73293
- itsplit 1
- acceleration/energy drift too large 7.07820634835438
- 25.5314618601109 split increased to 2 itime 75847
- itsplit 1
- acceleration/energy drift too large 5.30631216749777
- 19.3819517361230 split increased to 2 itime 77813
- itsplit 1
- acceleration/energy drift too large 4.90137388269755
- 21.9389523332814 split increased to 2 itime 78647
- itsplit 1
- acceleration/energy drift too large 4.37302703630593
- 12.8814610195086 split increased to 2 itime 78761
- itsplit 1
-Velocities reset to random values, time 15999.80
- acceleration/energy drift too large 12.5793161019678
- 77.1606597567833 split increased to 2 itime 81690
- itsplit 1
- acceleration/energy drift too large 14.1433369956199
- 83.7077947516374 split increased to 2 itime 81946
- itsplit 1
- acceleration/energy drift too large 4.14781018166589
- 11.7223005932215 split increased to 2 itime 82378
- itsplit 1
- acceleration/energy drift too large 2.59175652275193
- 10.0451105914574 split increased to 2 itime 84005
- itsplit 1
- acceleration/energy drift too large 3.56050764257851
- 19.2265506063186 split increased to 2 itime 85523
- itsplit 1
- acceleration/energy drift too large 2.57060234801271
- 11.5463540288606 split increased to 2 itime 85524
- itsplit 1
- acceleration/energy drift too large 7.06696413701550
- 15.3165037672047 split increased to 2 itime 89847
- itsplit 1
-Velocities reset to random values, time 17999.80
- acceleration/energy drift too large 10.2370360008905
- 48.8123972161011 split increased to 2 itime 94395
- itsplit 1
- acceleration/energy drift too large 2.47298724447893
- 11.4227253581067 split increased to 4 itime 94395
- itsplit 2
- acceleration/energy drift too large 6.12282835799477
- 18.6950582486677 split increased to 2 itime 95973
- itsplit 1
- acceleration/energy drift too large 7.53154738738746
- 26.9331387043654 split increased to 2 itime 96333
- itsplit 1
- acceleration/energy drift too large 7.17138345743283
- 22.1398257918480 split increased to 2 itime 97687
- itsplit 1
- acceleration/energy drift too large 5.39476831940613
- 14.6186292280039 split increased to 2 itime 98250
- 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= 32.4570312500000 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 1
-ACC 2 260.00000 1.00000 1
-ACC 3 270.00000 1.00000 1
-ACC 4 280.00000 1.00000 1
-ACC 5 290.00000 1.00000 1
-ACC 6 300.00000 0.00000 1
-ACC 7 310.00000 1.00000 1
-ACC 8 320.00000 1.00000 1
-ACC 9 330.00000 1.00000 1
-ACC 10 340.00000 0.00000 1
-ACC 11 350.00000 1.00000 1
-ACC 12 360.00000 1.00000 1
-ACC 13 370.00000 1.00000 1
-ACC 14 380.00000 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 5.51742436744485
- 14.0265976214885 split increased to 2 itime 100969
- itsplit 1
- acceleration/energy drift too large 8.07631683553030
- 27.4157645268179 split increased to 2 itime 101211
- itsplit 1
- acceleration/energy drift too large 7.53875747318140
- 25.3328732954551 split increased to 2 itime 108352
- itsplit 1
-Velocities reset to random values, time 21999.80
- acceleration/energy drift too large 9.39240083505564
- 39.4249240389017 split increased to 2 itime 110190
- itsplit 1
- acceleration/energy drift too large 4.76024818679591
- 30.4924635834113 split increased to 2 itime 110638
- itsplit 1
- acceleration/energy drift too large 1.31288243287358
- 10.8527620928399 split increased to 2 itime 110639
- itsplit 1
- acceleration/energy drift too large 6.81636183959539
- 33.1184415378304 split increased to 2 itime 112145
- itsplit 1
- acceleration/energy drift too large 3.98665078701864
- 21.8401031536524 split increased to 2 itime 112531
- itsplit 1
- acceleration/energy drift too large 2.30301545304386
- 13.1975597100287 split increased to 2 itime 112566
- itsplit 1
- acceleration/energy drift too large 5.77055810298729
- 20.6058094052798 split increased to 2 itime 115260
- itsplit 1
- acceleration/energy drift too large 4.92220818641102
- 11.3454156652110 split increased to 2 itime 115909
- itsplit 1
- acceleration/energy drift too large 2.14761338786285
- 11.1477590847579 split increased to 2 itime 117210
- itsplit 1
- acceleration/energy drift too large 5.23498360872986
- 27.0934886945752 split increased to 2 itime 119472
- itsplit 1
- acceleration/energy drift too large 4.11585782105189
- 11.4508735593269 split increased to 2 itime 119533
- itsplit 1
-Velocities reset to random values, time 23999.80
- acceleration/energy drift too large 2.43798570374047
- 11.1861669030335 split increased to 2 itime 120113
- itsplit 1
- acceleration/energy drift too large 11.7521488319802
- 61.7701860413211 split increased to 2 itime 123112
- itsplit 1
- acceleration/energy drift too large 2.53897053368932
- 11.3666539546643 split increased to 2 itime 125045
- itsplit 1
- acceleration/energy drift too large 12.8387105719924
- 54.5120891554408 split increased to 2 itime 125202
- itsplit 1
- acceleration/energy drift too large 10.9350899589753
- 56.2610284056609 split increased to 2 itime 125646
- itsplit 1
- acceleration/energy drift too large 13.8303247530903
- 85.2058047271786 split increased to 2 itime 125879
- itsplit 1
- acceleration/energy drift too large 4.20972635890044
- 11.7844987862646 split increased to 2 itime 126284
- itsplit 1
- acceleration/energy drift too large 5.62409852785931
- 14.3089065432378 split increased to 2 itime 126902
- itsplit 1
- acceleration/energy drift too large 11.6497884218717
- 61.8300321802005 split increased to 2 itime 127489
- itsplit 1
- acceleration/energy drift too large 3.52041662786424
- 26.5497349239630 split increased to 2 itime 128825
- itsplit 1
- acceleration/energy drift too large 9.91725669960011
- 48.0420317005275 split increased to 2 itime 129459
- itsplit 1
-Velocities reset to random values, time 25999.80
- acceleration/energy drift too large 6.33840263238366
- 19.8955965216626 split increased to 2 itime 131496
- itsplit 1
- acceleration/energy drift too large 6.89779881849586
- 24.6361446985916 split increased to 2 itime 131719
- itsplit 1
- acceleration/energy drift too large 8.64476537657602
- 38.5151251917489 split increased to 2 itime 135543
- itsplit 1
- acceleration/energy drift too large 2.73210798461626
- 15.9427674606313 split increased to 2 itime 136208
- itsplit 1
- acceleration/energy drift too large 3.99145270898172
- 23.1504394395399 split increased to 2 itime 137549
- itsplit 1
- acceleration/energy drift too large 2.97411118249101
- 13.3313779276461 split increased to 2 itime 137550
- itsplit 1
- acceleration/energy drift too large 7.34453895024246
- 23.0423555004243 split increased to 2 itime 138034
- itsplit 1
- acceleration/energy drift too large 4.13591996818445
- 13.7228637318129 split increased to 2 itime 139196
- itsplit 1
-Velocities reset to random values, time 27999.80
- acceleration/energy drift too large 5.27170590488248
- 15.8994715154301 split increased to 2 itime 141895
- itsplit 1
- acceleration/energy drift too large 2.29549552314348
- 11.3527523827965 split increased to 2 itime 142335
- itsplit 1
- acceleration/energy drift too large 2.80950075819075
- 17.5454765181910 split increased to 2 itime 146511
- itsplit 1
- acceleration/energy drift too large 7.66979890644345
- 28.1269913668128 split increased to 2 itime 146571
- itsplit 1
- acceleration/energy drift too large 1.83750482976047
- 11.2927046869647 split increased to 2 itime 147455
- itsplit 1
- acceleration/energy drift too large 4.49097553734581
- 13.5025464597718 split increased to 2 itime 148360
- itsplit 1
- acceleration/energy drift too large 12.7753819538135
- 67.2597458490523 split increased to 2 itime 149346
- itsplit 1
-Velocities reset to random values, time 29999.80
- acceleration/energy drift too large 3.13918770825019
- 12.9183895635247 split increased to 2 itime 150047
- itsplit 1
- acceleration/energy drift too large 7.70495773801530
- 27.4202024361163 split increased to 2 itime 150578
- itsplit 1
- acceleration/energy drift too large 4.50509674993982
- 12.6869728568690 split increased to 2 itime 151694
- itsplit 1
- acceleration/energy drift too large 2.46122634502520
- 10.4875528280421 split increased to 2 itime 153958
- itsplit 1
- acceleration/energy drift too large 3.30042271841076
- 11.7664919359739 split increased to 2 itime 154278
- itsplit 1
- acceleration/energy drift too large 2.91433380110864
- 17.4391177991060 split increased to 2 itime 156449
- itsplit 1
- acceleration/energy drift too large 2.65241760471706
- 15.3892689211646 split increased to 2 itime 157551
- itsplit 1
-Velocities reset to random values, time 31999.80
- acceleration/energy drift too large 4.86481547725471
- 13.0337216522816 split increased to 2 itime 161291
- itsplit 1
- acceleration/energy drift too large 4.67711534592990
- 19.5555895474847 split increased to 2 itime 161406
- itsplit 1
- acceleration/energy drift too large 7.24277639005596
- 23.6959197447202 split increased to 2 itime 163001
- itsplit 1
- acceleration/energy drift too large 7.16437989183504
- 32.4539908463105 split increased to 2 itime 165574
- itsplit 1
- acceleration/energy drift too large 8.94832543499673
- 33.7422110303631 split increased to 2 itime 167127
- itsplit 1
- acceleration/energy drift too large 2.40318050495548
- 12.9399160373974 split increased to 2 itime 168087
- itsplit 1
- acceleration/energy drift too large 5.08619308531763
- 19.7772999197684 split increased to 2 itime 168216
- itsplit 1
- acceleration/energy drift too large 8.28851386545201
- 31.6841420255888 split increased to 2 itime 168330
- itsplit 1
- acceleration/energy drift too large 5.17352821027988
- 17.4815236076176 split increased to 2 itime 168639
- itsplit 1
- acceleration/energy drift too large 2.66900352352891
- 15.7196773953528 split increased to 2 itime 169647
- itsplit 1
-Velocities reset to random values, time 33999.80
- acceleration/energy drift too large 2.84582404833511
- 13.3758961875279 split increased to 2 itime 171732
- itsplit 1
- acceleration/energy drift too large 4.37087753838403
- 11.9358322781346 split increased to 2 itime 173108
- itsplit 1
- acceleration/energy drift too large 7.26616424956899
- 26.7344874442642 split increased to 2 itime 174105
- itsplit 1
- acceleration/energy drift too large 2.91326123770430
- 17.0570957437834 split increased to 2 itime 174759
- itsplit 1
- acceleration/energy drift too large 4.94938768193702
- 15.8387782647101 split increased to 2 itime 176274
- itsplit 1
- acceleration/energy drift too large 2.40495213231953
- 11.3032965130233 split increased to 2 itime 177958
- itsplit 1
- acceleration/energy drift too large 5.47005295188550
- 18.8364891836282 split increased to 2 itime 178041
- itsplit 1
- acceleration/energy drift too large 4.32677806734398
- 14.0369541480040 split increased to 2 itime 179811
- itsplit 1
-Velocities reset to random values, time 35999.80
- acceleration/energy drift too large 2.13713649414502
- 11.4238786773806 split increased to 2 itime 182294
- itsplit 1
- acceleration/energy drift too large 3.63311417481270
- 10.9196211161612 split increased to 2 itime 182445
- itsplit 1
- acceleration/energy drift too large 5.22807673884063
- 12.6896019176836 split increased to 2 itime 183672
- itsplit 1
- acceleration/energy drift too large 3.97075634982625
- 10.8151470781805 split increased to 2 itime 184124
- itsplit 1
- acceleration/energy drift too large 1.66428664666589
- 10.6981642972458 split increased to 2 itime 184576
- itsplit 1
- acceleration/energy drift too large 3.19698191856337
- 15.6513406019465 split increased to 2 itime 187296
- itsplit 1
- acceleration/energy drift too large 3.50528451775033
- 23.6957909486519 split increased to 2 itime 188215
- itsplit 1
- acceleration/energy drift too large 7.70753601951289
- 25.5040547735754 split increased to 2 itime 188485
- itsplit 1
-Velocities reset to random values, time 37999.80
- acceleration/energy drift too large 7.30201529134417
- 29.3612786650354 split increased to 2 itime 190097
- itsplit 1
- acceleration/energy drift too large 2.97663403371506
- 10.5329409432660 split increased to 2 itime 192229
- itsplit 1
- acceleration/energy drift too large 6.00102112501053
- 17.2545438006455 split increased to 2 itime 192358
- itsplit 1
- acceleration/energy drift too large 7.11490690952608
- 23.9903146343609 split increased to 2 itime 193013
- itsplit 1
- acceleration/energy drift too large 3.63050744544843
- 10.5030943717994 split increased to 2 itime 196768
- itsplit 1
- acceleration/energy drift too large 4.38219369716297
- 12.4620798509392 split increased to 2 itime 198899
- 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= 65.0585937500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.50000 2
-ACC 2 260.00000 1.00000 2
-ACC 3 270.00000 0.50000 2
-ACC 4 280.00000 1.00000 2
-ACC 5 290.00000 1.00000 2
-ACC 6 300.00000 0.50000 2
-ACC 7 310.00000 1.00000 2
-ACC 8 320.00000 0.50000 2
-ACC 9 330.00000 1.00000 2
-ACC 10 340.00000 0.50000 2
-ACC 11 350.00000 0.50000 2
-ACC 12 360.00000 1.00000 2
-ACC 13 370.00000 1.00000 2
-ACC 14 380.00000 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 4.12005598746506
- 26.8265104044733 split increased to 2 itime 201171
- itsplit 1
- acceleration/energy drift too large 5.06408092657911
- 11.7619391109019 split increased to 2 itime 205881
- itsplit 1
- acceleration/energy drift too large 3.95228704486008
- 10.7175271232026 split increased to 2 itime 205946
- itsplit 1
- acceleration/energy drift too large 4.94083300177811
- 12.3070448407487 split increased to 2 itime 205981
- itsplit 1
- acceleration/energy drift too large 14.0838944511248
- 77.7514175852990 split increased to 2 itime 207654
- itsplit 1
- acceleration/energy drift too large 3.54383555671123
- 19.7659337009395 split increased to 4 itime 207654
- itsplit 2
- acceleration/energy drift too large 3.02034284515368
- 11.4558591427247 split increased to 2 itime 209866
- itsplit 1
- acceleration/energy drift too large 4.17936302127454
- 20.4803767434982 split increased to 2 itime 209883
- itsplit 1
-Velocities reset to random values, time 41999.80
- acceleration/energy drift too large 5.38994510406471
- 31.4907267266831 split increased to 2 itime 210052
- itsplit 1
- acceleration/energy drift too large 11.1927643619579
- 51.3158581610119 split increased to 2 itime 211225
- itsplit 1
- acceleration/energy drift too large 5.95818691696201
- 11.9755156929437 split increased to 2 itime 212943
- itsplit 1
- acceleration/energy drift too large 5.85919212752276
- 15.1525322983036 split increased to 2 itime 215707
- itsplit 1
- acceleration/energy drift too large 4.48717380378777
- 12.3899819649136 split increased to 2 itime 215726
- itsplit 1
- acceleration/energy drift too large 4.41952874000882
- 15.9157891887456 split increased to 2 itime 218908
- itsplit 1
- acceleration/energy drift too large 6.46389728068579
- 35.5873569666876 split increased to 2 itime 219156
- itsplit 1
-Velocities reset to random values, time 43999.80
- acceleration/energy drift too large 4.91039207226218
- 15.4373257404077 split increased to 2 itime 220001
- itsplit 1
- acceleration/energy drift too large 12.2732224302885
- 56.8079617618095 split increased to 2 itime 220627
- itsplit 1
- acceleration/energy drift too large 4.81271719752747
- 11.3228740008231 split increased to 2 itime 220912
- itsplit 1
- acceleration/energy drift too large 3.87447878159296
- 10.8293451507620 split increased to 2 itime 221383
- itsplit 1
- acceleration/energy drift too large 5.26992023854901
- 13.6633658720417 split increased to 2 itime 223028
- itsplit 1
- acceleration/energy drift too large 4.55885166032367
- 15.7150206068581 split increased to 2 itime 228478
- itsplit 1
-Velocities reset to random values, time 45999.80
- acceleration/energy drift too large 4.68899252783469
- 11.4969623789216 split increased to 2 itime 230031
- itsplit 1
- acceleration/energy drift too large 3.71894935396341
- 13.8702896011761 split increased to 2 itime 230039
- itsplit 1
- acceleration/energy drift too large 5.81066197577871
- 14.7086713645803 split increased to 2 itime 230131
- itsplit 1
- acceleration/energy drift too large 12.9775047589173
- 67.3033797903276 split increased to 2 itime 231674
- itsplit 1
- acceleration/energy drift too large 2.77913922606047
- 12.5678197461230 split increased to 4 itime 231674
- itsplit 2
- acceleration/energy drift too large 3.20590133189049
- 10.5492959576413 split increased to 2 itime 233247
- itsplit 1
- acceleration/energy drift too large 3.05610414398999
- 12.0900579947977 split increased to 2 itime 233562
- itsplit 1
- acceleration/energy drift too large 2.88486602699542
- 19.6125556144999 split increased to 2 itime 234697
- itsplit 1
- acceleration/energy drift too large 3.01148604088687
- 10.6935522342608 split increased to 2 itime 235099
- itsplit 1
- acceleration/energy drift too large 2.10638081681988
- 10.8366283051455 split increased to 2 itime 237838
- itsplit 1
- acceleration/energy drift too large 4.92952713491473
- 11.6684361091211 split increased to 2 itime 238585
- itsplit 1
-Velocities reset to random values, time 47999.80
- acceleration/energy drift too large 7.21492533794259
- 12.8010011198368 split increased to 2 itime 241924
- itsplit 1
- acceleration/energy drift too large 4.95738912688542
- 14.9427641999267 split increased to 2 itime 242964
- itsplit 1
- acceleration/energy drift too large 5.65263715961087
- 15.2728506186217 split increased to 2 itime 243369
- itsplit 1
- acceleration/energy drift too large 5.60223112758211
- 14.2774720664666 split increased to 2 itime 243506
- itsplit 1
- acceleration/energy drift too large 4.75963628894287
- 10.9806253137581 split increased to 2 itime 243638
- itsplit 1
- acceleration/energy drift too large 6.15649019245663
- 14.7533307317650 split increased to 2 itime 243787
- itsplit 1
- acceleration/energy drift too large 5.12660551264934
- 12.1952853109267 split increased to 2 itime 243944
- itsplit 1
- acceleration/energy drift too large 6.11038329995401
- 24.7509080548857 split increased to 2 itime 244108
- itsplit 1
- acceleration/energy drift too large 8.00892300283006
- 20.0510330946193 split increased to 2 itime 244783
- itsplit 1
- acceleration/energy drift too large 3.09642709300335
- 12.1087234656764 split increased to 2 itime 245969
- itsplit 1
- acceleration/energy drift too large 5.31086637503857
- 16.2041290485040 split increased to 2 itime 246191
- itsplit 1
- acceleration/energy drift too large 2.78714651707087
- 16.0413343086024 split increased to 2 itime 246386
- itsplit 1
- acceleration/energy drift too large 8.58558639017791
- 33.1799985845112 split increased to 2 itime 247106
- itsplit 1
- acceleration/energy drift too large 3.68699369121782
- 11.4027637890993 split increased to 2 itime 247395
- itsplit 1
- acceleration/energy drift too large 3.15046881309695
- 17.2306592765123 split increased to 2 itime 248678
- itsplit 1
-Velocities reset to random values, time 49999.80
- acceleration/energy drift too large 5.46590387894613
- 13.3773268869361 split increased to 2 itime 250995
- itsplit 1
- acceleration/energy drift too large 3.51492400773143
- 11.4473208028156 split increased to 2 itime 252706
- itsplit 1
- acceleration/energy drift too large 3.23179322206460
- 10.0465226493719 split increased to 2 itime 253636
- itsplit 1
- acceleration/energy drift too large 3.18533944039498
- 10.8326218717861 split increased to 2 itime 254852
- itsplit 1
- acceleration/energy drift too large 6.30916306134863
- 19.2201047617479 split increased to 2 itime 255716
- itsplit 1
- acceleration/energy drift too large 6.22279756457394
- 18.8015833890690 split increased to 2 itime 258223
- itsplit 1
- acceleration/energy drift too large 6.25892603292813
- 16.6726352776889 split increased to 2 itime 259428
- itsplit 1
- acceleration/energy drift too large 2.50474128600706
- 13.2263060719779 split increased to 2 itime 259802
- itsplit 1
-Velocities reset to random values, time 51999.80
- acceleration/energy drift too large 9.69887436108203
- 42.7700032444463 split increased to 2 itime 261389
- itsplit 1
- acceleration/energy drift too large 4.92657874789024
- 15.2015454686545 split increased to 2 itime 266982
- itsplit 1
-Velocities reset to random values, time 53999.80
- acceleration/energy drift too large 4.28290698513165
- 11.2626559291463 split increased to 2 itime 270216
- itsplit 1
- acceleration/energy drift too large 3.17009098471273
- 18.2859008425981 split increased to 2 itime 270908
- itsplit 1
- acceleration/energy drift too large 2.88191663965288
- 12.7129664832895 split increased to 2 itime 271940
- itsplit 1
- acceleration/energy drift too large 8.97953911000665
- 26.0449926061857 split increased to 2 itime 272989
- itsplit 1
- acceleration/energy drift too large 5.75003682092487
- 11.1873394140884 split increased to 2 itime 273490
- itsplit 1
- acceleration/energy drift too large 3.05900964176420
- 17.9989105583477 split increased to 2 itime 275687
- itsplit 1
- acceleration/energy drift too large 5.26869415309939
- 26.6464975094380 split increased to 2 itime 276139
- itsplit 1
- acceleration/energy drift too large 5.52160444042243
- 28.5629386407219 split increased to 2 itime 276533
- itsplit 1
- acceleration/energy drift too large 3.89834398437638
- 20.7807709706583 split increased to 2 itime 276777
- itsplit 1
- acceleration/energy drift too large 2.35929222026222
- 17.6330220639635 split increased to 2 itime 277586
- itsplit 1
- acceleration/energy drift too large 5.92549302543821
- 19.5824021700537 split increased to 2 itime 278607
- itsplit 1
- acceleration/energy drift too large 4.71335792340797
- 13.1077127549953 split increased to 2 itime 279037
- itsplit 1
- acceleration/energy drift too large 4.50657794062307
- 10.4004743921879 split increased to 2 itime 279999
- itsplit 1
-Velocities reset to random values, time 55999.80
- acceleration/energy drift too large 6.31300669977864
- 20.4693652293443 split increased to 2 itime 281861
- itsplit 1
- acceleration/energy drift too large 4.42716634402676
- 18.9502705818514 split increased to 2 itime 283971
- itsplit 1
- acceleration/energy drift too large 8.71768505261655
- 18.7027501102351 split increased to 2 itime 284880
- itsplit 1
- acceleration/energy drift too large 3.01831173965245
- 13.1914074345964 split increased to 2 itime 288434
- itsplit 1
- acceleration/energy drift too large 12.7044713738884
- 64.1380603119273 split increased to 2 itime 289056
- itsplit 1
-Velocities reset to random values, time 57999.80
- acceleration/energy drift too large 6.05774672607343
- 18.6687610707199 split increased to 2 itime 290218
- itsplit 1
- acceleration/energy drift too large 3.81058126314949
- 17.3394360112247 split increased to 2 itime 291486
- itsplit 1
- acceleration/energy drift too large 2.10302834353525
- 10.7492353405089 split increased to 2 itime 291877
- itsplit 1
- acceleration/energy drift too large 8.43843898824744
- 35.3222359656586 split increased to 2 itime 292547
- itsplit 1
- acceleration/energy drift too large 2.48813703262112
- 11.0771824142261 split increased to 2 itime 293442
- itsplit 1
- acceleration/energy drift too large 4.21427453721844
- 13.5045095846096 split increased to 2 itime 294765
- itsplit 1
- acceleration/energy drift too large 11.9678880049237
- 73.7514462316036 split increased to 2 itime 296397
- itsplit 1
- acceleration/energy drift too large 2.25248980875874
- 11.3636190035195 split increased to 4 itime 296397
- itsplit 2
- acceleration/energy drift too large 6.42465597627872
- 20.2067456358300 split increased to 2 itime 297259
- itsplit 1
- acceleration/energy drift too large 9.56793280863025
- 39.7068406493567 split increased to 2 itime 297884
- 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= 97.6328125000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.66667 3
-ACC 2 260.00000 0.66667 3
-ACC 3 270.00000 0.33333 3
-ACC 4 280.00000 0.66667 3
-ACC 5 290.00000 0.66667 3
-ACC 6 300.00000 0.66667 3
-ACC 7 310.00000 1.00000 3
-ACC 8 320.00000 0.33333 3
-ACC 9 330.00000 0.66667 3
-ACC 10 340.00000 0.33333 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 0.66667 3
-ACC 15 390.00000 1.00000 3
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 4.74653703100026
- 14.4961096534702 split increased to 2 itime 301817
- itsplit 1
- acceleration/energy drift too large 7.79294451616467
- 20.2605284316772 split increased to 2 itime 301856
- itsplit 1
- acceleration/energy drift too large 3.22683717777622
- 10.6507223254463 split increased to 2 itime 302334
- itsplit 1
- acceleration/energy drift too large 3.37558102706251
- 15.7899899006103 split increased to 2 itime 302786
- itsplit 1
- acceleration/energy drift too large 9.26967582884234
- 40.5509422466356 split increased to 2 itime 302927
- itsplit 1
- acceleration/energy drift too large 5.59396035020687
- 14.5198444548831 split increased to 2 itime 306770
- itsplit 1
- acceleration/energy drift too large 3.81431259225134
- 10.0467368891205 split increased to 2 itime 308593
- itsplit 1
- acceleration/energy drift too large 4.02776551332654
- 11.2812309617975 split increased to 2 itime 309015
- itsplit 1
- acceleration/energy drift too large 2.40010355334840
- 15.3736922789987 split increased to 2 itime 309336
- itsplit 1
-Velocities reset to random values, time 61999.80
- acceleration/energy drift too large 10.0426638739962
- 44.1413156188282 split increased to 2 itime 310607
- itsplit 1
- acceleration/energy drift too large 5.74393443355665
- 16.9775995733477 split increased to 2 itime 310768
- itsplit 1
- acceleration/energy drift too large 2.13155020622275
- 11.1737821320008 split increased to 2 itime 313941
- itsplit 1
- acceleration/energy drift too large 2.56042198313778
- 14.4427752323447 split increased to 2 itime 314099
- itsplit 1
- acceleration/energy drift too large 2.69219157590331
- 12.0399825642012 split increased to 2 itime 317072
- itsplit 1
- acceleration/energy drift too large 4.65603573742887
- 14.5882500375727 split increased to 2 itime 317086
- itsplit 1
- acceleration/energy drift too large 2.90391207842248
- 17.1380162404347 split increased to 2 itime 318942
- itsplit 1
- acceleration/energy drift too large 2.47746229834933
- 15.9575194574532 split increased to 2 itime 319238
- itsplit 1
-Velocities reset to random values, time 63999.80
- acceleration/energy drift too large 4.20284179212565
- 12.8997545432308 split increased to 2 itime 320525
- itsplit 1
- acceleration/energy drift too large 1.59701709664048
- 11.1668861471805 split increased to 2 itime 320596
- itsplit 1
- acceleration/energy drift too large 8.34237184387572
- 32.0298188717333 split increased to 2 itime 322320
- itsplit 1
- acceleration/energy drift too large 5.22605080463165
- 12.5692654377719 split increased to 2 itime 322900
- itsplit 1
- acceleration/energy drift too large 4.76944857336988
- 10.6149403068381 split increased to 2 itime 323261
- itsplit 1
- acceleration/energy drift too large 5.56269874546165
- 16.3368748314025 split increased to 2 itime 325685
- itsplit 1
- acceleration/energy drift too large 2.57593305191987
- 10.1350815779999 split increased to 2 itime 326332
- itsplit 1
- acceleration/energy drift too large 4.32574893165141
- 15.0650563248663 split increased to 2 itime 327307
- itsplit 1
-Velocities reset to random values, time 65999.80
- acceleration/energy drift too large 5.12058216374403
- 15.0524512452061 split increased to 2 itime 331794
- itsplit 1
- acceleration/energy drift too large 4.24993209532194
- 12.7863340178675 split increased to 2 itime 332535
- itsplit 1
- acceleration/energy drift too large 5.17274241673191
- 29.6883952022451 split increased to 2 itime 332829
- itsplit 1
-Velocities reset to random values, time 67999.80
- acceleration/energy drift too large 5.15213827178948
- 16.2695456739890 split increased to 2 itime 344204
- itsplit 1
- acceleration/energy drift too large 4.07124029064840
- 10.0726478693486 split increased to 2 itime 345745
- itsplit 1
- acceleration/energy drift too large 5.25616946588270
- 16.5593491116070 split increased to 2 itime 346209
- itsplit 1
- acceleration/energy drift too large 4.52521476440034
- 13.7603784691467 split increased to 2 itime 348191
- itsplit 1
- acceleration/energy drift too large 2.20397750980659
- 14.2824377234908 split increased to 2 itime 348308
- itsplit 1
- acceleration/energy drift too large 4.58559572673012
- 25.4467679743356 split increased to 2 itime 348309
- itsplit 1
- acceleration/energy drift too large 5.37796800293809
- 14.7171658034760 split increased to 2 itime 348729
- itsplit 1
- acceleration/energy drift too large 6.96841188002727
- 20.5603681985924 split increased to 2 itime 348803
- itsplit 1
- acceleration/energy drift too large 10.2087258449308
- 55.4899463957382 split increased to 2 itime 348906
- itsplit 1
- acceleration/energy drift too large 2.48444312235286
- 13.6864604356034 split increased to 4 itime 348906
- itsplit 2
-Velocities reset to random values, time 69999.80
- acceleration/energy drift too large 2.85042276529144
- 14.8938570559057 split increased to 2 itime 354678
- itsplit 1
- acceleration/energy drift too large 6.18739217325295
- 23.0015837792323 split increased to 2 itime 354876
- itsplit 1
- acceleration/energy drift too large 5.45728095297666
- 14.8425785080493 split increased to 2 itime 355510
- itsplit 1
- acceleration/energy drift too large 3.25343752548132
- 19.7451451873440 split increased to 2 itime 355527
- itsplit 1
- acceleration/energy drift too large 9.50833446953568
- 46.3578058378884 split increased to 2 itime 356093
- itsplit 1
- acceleration/energy drift too large 3.83231910207820
- 10.3744572450315 split increased to 2 itime 357966
- itsplit 1
- acceleration/energy drift too large 5.36318616680579
- 25.8391892864297 split increased to 2 itime 358925
- itsplit 1
-Velocities reset to random values, time 71999.80
- acceleration/energy drift too large 2.90973210361151
- 17.1476770308735 split increased to 2 itime 362329
- itsplit 1
- acceleration/energy drift too large 7.84096878915784
- 28.2417052063377 split increased to 2 itime 362901
- itsplit 1
- acceleration/energy drift too large 4.65399675194030
- 15.3778785409094 split increased to 2 itime 363831
- itsplit 1
- acceleration/energy drift too large 4.42167898696085
- 11.6821277965135 split increased to 2 itime 364639
- itsplit 1
- acceleration/energy drift too large 5.58769738163232
- 13.8114588181142 split increased to 2 itime 365283
- itsplit 1
- acceleration/energy drift too large 5.36183328656027
- 24.7726051738871 split increased to 2 itime 365598
- itsplit 1
- acceleration/energy drift too large 7.76409936436296
- 21.4255424312454 split increased to 2 itime 366491
- itsplit 1
- acceleration/energy drift too large 5.26867064214734
- 13.7162739685569 split increased to 2 itime 367022
- itsplit 1
- acceleration/energy drift too large 6.44305467339040
- 14.8511611437300 split increased to 2 itime 368324
- itsplit 1
-Velocities reset to random values, time 73999.80
- acceleration/energy drift too large 5.92956625141245
- 43.0606284961055 split increased to 2 itime 372219
- itsplit 1
- acceleration/energy drift too large 5.52315712685407
- 19.5387265522369 split increased to 2 itime 374563
- itsplit 1
- acceleration/energy drift too large 3.43899288073537
- 11.7659324369125 split increased to 2 itime 375728
- itsplit 1
- acceleration/energy drift too large 4.84475825646286
- 13.7764264719732 split increased to 2 itime 375734
- itsplit 1
- acceleration/energy drift too large 5.04884009027345
- 20.8502560117513 split increased to 2 itime 377660
- itsplit 1
- acceleration/energy drift too large 3.19584780538516
- 13.5310421768747 split increased to 2 itime 378505
- itsplit 1
- acceleration/energy drift too large 4.86305094892220
- 14.6269658258019 split increased to 2 itime 379341
- itsplit 1
- acceleration/energy drift too large 4.94460215789803
- 12.0931183043119 split increased to 2 itime 379428
- itsplit 1
-Velocities reset to random values, time 75999.80
- acceleration/energy drift too large 5.88913271427792
- 16.3185944028214 split increased to 2 itime 380389
- itsplit 1
- acceleration/energy drift too large 5.65360772929155
- 17.8954382079814 split increased to 2 itime 381485
- itsplit 1
- acceleration/energy drift too large 5.09433865261189
- 13.3427607674305 split increased to 2 itime 381962
- itsplit 1
- acceleration/energy drift too large 5.26599516519153
- 14.1947085510483 split increased to 2 itime 382105
- itsplit 1
- acceleration/energy drift too large 4.27415700797396
- 13.6537837615552 split increased to 2 itime 382808
- itsplit 1
- acceleration/energy drift too large 5.40570975007213
- 14.5138206458984 split increased to 2 itime 383030
- itsplit 1
- acceleration/energy drift too large 4.51403786035482
- 29.3042018229721 split increased to 2 itime 383323
- itsplit 1
- acceleration/energy drift too large 1.32865766422276
- 13.1091147284460 split increased to 2 itime 383324
- itsplit 1
- acceleration/energy drift too large 7.16233616985799
- 22.6467833861321 split increased to 2 itime 383440
- itsplit 1
- acceleration/energy drift too large 4.52262483069645
- 12.3507725155107 split increased to 2 itime 388153
- itsplit 1
- acceleration/energy drift too large 3.66329581123763
- 16.0333805023704 split increased to 2 itime 389074
- itsplit 1
-Velocities reset to random values, time 77999.80
- acceleration/energy drift too large 5.74824505189952
- 12.9411508192371 split increased to 2 itime 390419
- itsplit 1
- acceleration/energy drift too large 2.47600976432689
- 13.8687791291948 split increased to 2 itime 391173
- itsplit 1
- acceleration/energy drift too large 2.33220132956298
- 12.4915751738750 split increased to 2 itime 391613
- itsplit 1
- acceleration/energy drift too large 2.28382221720213
- 11.9157019923583 split increased to 2 itime 392040
- itsplit 1
- acceleration/energy drift too large 5.89903328416914
- 13.3085683449634 split increased to 2 itime 393620
- itsplit 1
- acceleration/energy drift too large 5.20809103877739
- 13.1947744000292 split increased to 2 itime 394001
- itsplit 1
- acceleration/energy drift too large 7.31882779213365
- 17.3734689082338 split increased to 2 itime 394245
- itsplit 1
- acceleration/energy drift too large 2.29770061373230
- 10.5221353308330 split increased to 2 itime 394931
- itsplit 1
- acceleration/energy drift too large 6.66221571906720
- 19.2388256450955 split increased to 2 itime 397376
- itsplit 1
- acceleration/energy drift too large 5.06656286941232
- 13.1441434892435 split increased to 2 itime 398362
- itsplit 1
- acceleration/energy drift too large 2.35865642825049
- 15.2514475652846 split increased to 2 itime 398909
- itsplit 1
- acceleration/energy drift too large 3.10808383543609
- 11.8705551801477 split increased to 2 itime 398993
- itsplit 1
- acceleration/energy drift too large 2.59118694266504
- 14.7477344312607 split increased to 2 itime 399080
- 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= 129.925781250000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.50000 4
-ACC 2 260.00000 0.50000 4
-ACC 3 270.00000 0.25000 4
-ACC 4 280.00000 0.50000 4
-ACC 5 290.00000 0.50000 4
-ACC 6 300.00000 0.75000 4
-ACC 7 310.00000 0.75000 4
-ACC 8 320.00000 0.25000 4
-ACC 9 330.00000 0.50000 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 1.00000 4
-ACC 14 380.00000 0.75000 4
-ACC 15 390.00000 1.00000 4
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 5.11061343451897
- 12.6762882631184 split increased to 2 itime 401135
- itsplit 1
- acceleration/energy drift too large 3.30732311257863
- 18.5484258103036 split increased to 2 itime 403015
- itsplit 1
- acceleration/energy drift too large 2.71752742304277
- 13.0195883684556 split increased to 2 itime 403523
- itsplit 1
- acceleration/energy drift too large 6.33609205293826
- 27.7659185130186 split increased to 2 itime 403836
- itsplit 1
- acceleration/energy drift too large 2.19948474320004
- 10.5479060502446 split increased to 2 itime 404932
- itsplit 1
- acceleration/energy drift too large 6.46239265103868
- 16.8963695502868 split increased to 2 itime 405389
- itsplit 1
- acceleration/energy drift too large 3.76078390863811
- 10.3644593403161 split increased to 2 itime 405701
- itsplit 1
- acceleration/energy drift too large 4.28617695927949
- 10.9699640550932 split increased to 2 itime 406213
- itsplit 1
- acceleration/energy drift too large 4.39013645566034
- 19.8223488236473 split increased to 2 itime 406845
- itsplit 1
- acceleration/energy drift too large 8.66175598231922
- 24.6498263090524 split increased to 2 itime 407678
- itsplit 1
- acceleration/energy drift too large 5.12977947609520
- 11.7671156124732 split increased to 2 itime 409351
- itsplit 1
-Velocities reset to random values, time 81999.80
- acceleration/energy drift too large 6.22284630174127
- 11.4025991035611 split increased to 2 itime 410687
- itsplit 1
- acceleration/energy drift too large 4.31085688679568
- 12.3248449695206 split increased to 2 itime 411142
- itsplit 1
- acceleration/energy drift too large 2.33167803048749
- 10.7509374705099 split increased to 2 itime 411882
- itsplit 1
- acceleration/energy drift too large 6.90011729083356
- 18.8034345224998 split increased to 2 itime 412024
- itsplit 1
- acceleration/energy drift too large 2.63019483905697
- 19.5851555203900 split increased to 2 itime 412504
- itsplit 1
- acceleration/energy drift too large 4.85532308943637
- 12.0182830630077 split increased to 2 itime 413316
- itsplit 1
- acceleration/energy drift too large 4.29246354871446
- 11.8856067831948 split increased to 2 itime 413931
- itsplit 1
- acceleration/energy drift too large 4.53840861400948
- 17.1238981723967 split increased to 2 itime 414035
- itsplit 1
- acceleration/energy drift too large 5.84783872870902
- 19.5279803825499 split increased to 2 itime 414164
- itsplit 1
- acceleration/energy drift too large 4.82099367727505
- 25.1276989894918 split increased to 2 itime 415060
- itsplit 1
- acceleration/energy drift too large 2.33431852584656
- 16.8733285222135 split increased to 2 itime 416187
- itsplit 1
- acceleration/energy drift too large 6.46353480170789
- 19.7644890852479 split increased to 2 itime 417008
- itsplit 1
- acceleration/energy drift too large 4.51326910594791
- 17.0610980702080 split increased to 2 itime 417355
- itsplit 1
- acceleration/energy drift too large 5.40434312564802
- 26.7016838119556 split increased to 2 itime 419158
- itsplit 1
- acceleration/energy drift too large 6.10329002472998
- 14.1290122828212 split increased to 2 itime 419516
- itsplit 1
-Velocities reset to random values, time 83999.80
- acceleration/energy drift too large 4.31973832865928
- 17.8004480483302 split increased to 2 itime 420284
- itsplit 1
- acceleration/energy drift too large 5.45537840621313
- 19.6062506444591 split increased to 2 itime 421590
- itsplit 1
- acceleration/energy drift too large 8.54726150153755
- 32.5371884312401 split increased to 2 itime 421974
- itsplit 1
- acceleration/energy drift too large 6.08987013233523
- 12.5654017126875 split increased to 2 itime 422063
- itsplit 1
- acceleration/energy drift too large 3.88492805905722
- 15.8024635337514 split increased to 2 itime 422920
- itsplit 1
- acceleration/energy drift too large 5.10437571940544
- 25.0579057698207 split increased to 2 itime 424792
- itsplit 1
- acceleration/energy drift too large 7.03032558836901
- 22.3036698948097 split increased to 2 itime 425588
- itsplit 1
- acceleration/energy drift too large 4.90739065440440
- 10.4721867156118 split increased to 2 itime 426238
- itsplit 1
- acceleration/energy drift too large 6.52602620730483
- 14.8909415052468 split increased to 2 itime 426728
- itsplit 1
- acceleration/energy drift too large 5.98175407128341
- 20.5144724858188 split increased to 2 itime 427133
- itsplit 1
- acceleration/energy drift too large 5.10307921162576
- 16.1999087201499 split increased to 2 itime 429274
- itsplit 1
- acceleration/energy drift too large 4.68771747446478
- 10.6026381069787 split increased to 2 itime 429725
- itsplit 1
-Velocities reset to random values, time 85999.80
- acceleration/energy drift too large 12.6960614236824
- 49.1823031344523 split increased to 2 itime 430292
- itsplit 1
- acceleration/energy drift too large 3.60707722689840
- 10.3837817025541 split increased to 2 itime 430371
- itsplit 1
- acceleration/energy drift too large 3.25830209541275
- 13.2600823276660 split increased to 2 itime 431345
- itsplit 1
- acceleration/energy drift too large 3.39585701881609
- 10.5475027294959 split increased to 2 itime 431840
- itsplit 1
- acceleration/energy drift too large 8.39217844762826
- 35.0116353388863 split increased to 2 itime 433658
- itsplit 1
- acceleration/energy drift too large 4.01791306725080
- 18.2215087917765 split increased to 2 itime 433659
- itsplit 1
- acceleration/energy drift too large 5.34092845799762
- 23.5124086621844 split increased to 2 itime 433880
- itsplit 1
- acceleration/energy drift too large 3.92402082131598
- 10.2127482571078 split increased to 2 itime 435523
- itsplit 1
- acceleration/energy drift too large 5.38937790628387
- 14.9119444104233 split increased to 2 itime 435759
- itsplit 1
- acceleration/energy drift too large 4.42427788308877
- 20.7268692385256 split increased to 2 itime 436040
- itsplit 1
- acceleration/energy drift too large 4.82817887745515
- 13.8918218665531 split increased to 2 itime 437558
- itsplit 1
- acceleration/energy drift too large 4.90300010811251
- 27.3609081366820 split increased to 2 itime 438594
- itsplit 1
-Velocities reset to random values, time 87999.80
- acceleration/energy drift too large 5.28670832167430
- 12.2281201077977 split increased to 2 itime 441931
- itsplit 1
- acceleration/energy drift too large 6.49591111748349
- 11.9031252741567 split increased to 2 itime 442533
- itsplit 1
- acceleration/energy drift too large 6.25475058386385
- 25.6151934481788 split increased to 2 itime 444106
- itsplit 1
- acceleration/energy drift too large 4.52592848420134
- 13.2140037342282 split increased to 2 itime 445550
- itsplit 1
- acceleration/energy drift too large 6.07212996310294
- 14.6781192246878 split increased to 2 itime 445676
- itsplit 1
- acceleration/energy drift too large 2.80512745936832
- 11.5060826542009 split increased to 2 itime 447651
- itsplit 1
- acceleration/energy drift too large 6.24756002209494
- 23.5621147825419 split increased to 2 itime 447694
- itsplit 1
- acceleration/energy drift too large 4.15861406700537
- 16.3987321864479 split increased to 2 itime 448009
- itsplit 1
- acceleration/energy drift too large 5.20226235832301
- 10.7247053817557 split increased to 2 itime 448548
- itsplit 1
- acceleration/energy drift too large 4.85383700477519
- 13.0233505650366 split increased to 2 itime 449279
- itsplit 1
-Velocities reset to random values, time 89999.80
- acceleration/energy drift too large 3.51797917116977
- 10.8955375010004 split increased to 2 itime 451736
- itsplit 1
- acceleration/energy drift too large 5.65226369635506
- 10.3299455197518 split increased to 2 itime 451863
- itsplit 1
- acceleration/energy drift too large 2.15100576006334
- 10.8596467679583 split increased to 2 itime 452671
- itsplit 1
- acceleration/energy drift too large 6.12885156720130
- 15.9790310236215 split increased to 2 itime 454665
- itsplit 1
- acceleration/energy drift too large 2.39374156646898
- 14.2501891512812 split increased to 2 itime 455404
- itsplit 1
- acceleration/energy drift too large 6.27439286786460
- 10.9750959098752 split increased to 2 itime 455750
- itsplit 1
- acceleration/energy drift too large 4.12817220451532
- 12.4544838359192 split increased to 2 itime 456506
- itsplit 1
- acceleration/energy drift too large 2.18053048961733
- 12.0130069851409 split increased to 2 itime 458158
- itsplit 1
- acceleration/energy drift too large 9.87629172788394
- 44.6582593158087 split increased to 2 itime 458219
- itsplit 1
- acceleration/energy drift too large 3.47319198122790
- 13.2534964334002 split increased to 2 itime 458252
- itsplit 1
-Velocities reset to random values, time 91999.80
- acceleration/energy drift too large 7.02423900924881
- 21.5527013430013 split increased to 2 itime 460378
- itsplit 1
- acceleration/energy drift too large 4.71945508631981
- 14.2496205191637 split increased to 2 itime 462266
- itsplit 1
- acceleration/energy drift too large 4.54705245447910
- 10.9172622606431 split increased to 2 itime 463862
- itsplit 1
- acceleration/energy drift too large 5.78703756262989
- 11.3302491782032 split increased to 2 itime 465475
- itsplit 1
- acceleration/energy drift too large 3.89063033770301
- 14.4233856777009 split increased to 2 itime 466792
- itsplit 1
- acceleration/energy drift too large 3.99688747537146
- 14.9878089882256 split increased to 2 itime 467626
- itsplit 1
- acceleration/energy drift too large 4.32413291563623
- 10.1718861498166 split increased to 2 itime 468236
- itsplit 1
- acceleration/energy drift too large 3.98509021323454
- 11.7826777728994 split increased to 2 itime 468389
- itsplit 1
- acceleration/energy drift too large 10.1464104273359
- 48.7681491536489 split increased to 2 itime 468918
- itsplit 1
-Velocities reset to random values, time 93999.80
- acceleration/energy drift too large 4.86613936943603
- 18.3132804898443 split increased to 2 itime 470376
- itsplit 1
- acceleration/energy drift too large 3.98714623316026
- 11.0698303331868 split increased to 2 itime 470908
- itsplit 1
- acceleration/energy drift too large 6.62831604728312
- 36.4805471348338 split increased to 2 itime 471810
- itsplit 1
- acceleration/energy drift too large 4.60853781155378
- 22.9066776441411 split increased to 2 itime 472259
- itsplit 1
- acceleration/energy drift too large 3.49590535846335
- 10.4338408307509 split increased to 2 itime 472456
- itsplit 1
- acceleration/energy drift too large 2.34004076744622
- 15.9758696476486 split increased to 2 itime 473520
- itsplit 1
- acceleration/energy drift too large 5.06863230167286
- 11.4729369685476 split increased to 2 itime 473986
- itsplit 1
- acceleration/energy drift too large 9.40053480341076
- 25.8170022706007 split increased to 2 itime 478842
- itsplit 1
-Velocities reset to random values, time 95999.80
- acceleration/energy drift too large 4.17974382314440
- 15.1054815276154 split increased to 2 itime 480873
- itsplit 1
- acceleration/energy drift too large 4.28547242828707
- 23.8327738570182 split increased to 2 itime 480981
- itsplit 1
- acceleration/energy drift too large 4.41730348729905
- 12.8143764568801 split increased to 2 itime 481744
- itsplit 1
- acceleration/energy drift too large 2.29803000183096
- 11.5941071493627 split increased to 2 itime 485037
- itsplit 1
- acceleration/energy drift too large 4.90596696578139
- 15.1846360911404 split increased to 2 itime 485666
- itsplit 1
- acceleration/energy drift too large 5.63749678716790
- 19.6654681429800 split increased to 2 itime 486479
- itsplit 1
- acceleration/energy drift too large 8.43706781127981
- 23.7723606001725 split increased to 2 itime 487014
- itsplit 1
- acceleration/energy drift too large 7.66545458724698
- 17.0248186037216 split increased to 2 itime 488881
- itsplit 1
-Velocities reset to random values, time 97999.80
- acceleration/energy drift too large 4.31780779411841
- 15.0031465249818 split increased to 2 itime 493900
- itsplit 1
- acceleration/energy drift too large 4.21032311619180
- 12.1958796697122 split increased to 2 itime 493947
- itsplit 1
- acceleration/energy drift too large 4.79088892698944
- 14.7868572050007 split increased to 2 itime 494400
- itsplit 1
- acceleration/energy drift too large 3.62481815209525
- 10.6418292867908 split increased to 2 itime 495518
- itsplit 1
- acceleration/energy drift too large 10.5780597457274
- 54.8082107813631 split increased to 2 itime 496098
- itsplit 1
- acceleration/energy drift too large 2.43518761761194
- 12.3266628353730 split increased to 2 itime 496806
- 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= 162.593750000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.40000 5
-ACC 2 260.00000 0.40000 5
-ACC 3 270.00000 0.20000 5
-ACC 4 280.00000 0.60000 5
-ACC 5 290.00000 0.40000 5
-ACC 6 300.00000 0.80000 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 0.60000 5
-ACC 11 350.00000 0.80000 5
-ACC 12 360.00000 1.00000 5
-ACC 13 370.00000 1.00000 5
-ACC 14 380.00000 0.80000 5
-ACC 15 390.00000 1.00000 5
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 7.15090197406555
- 14.0645720430171 split increased to 2 itime 501736
- itsplit 1
- acceleration/energy drift too large 3.58024087776764
- 10.0464644268008 split increased to 2 itime 502924
- itsplit 1
- acceleration/energy drift too large 7.65617221324492
- 22.8151985448608 split increased to 2 itime 505020
- itsplit 1
- acceleration/energy drift too large 4.36782292575687
- 10.8270829292355 split increased to 2 itime 506199
- itsplit 1
- acceleration/energy drift too large 3.27854208757455
- 11.8549107657839 split increased to 2 itime 506365
- itsplit 1
- acceleration/energy drift too large 7.47767649023221
- 19.5100383710146 split increased to 2 itime 506539
- itsplit 1
- acceleration/energy drift too large 2.64689822516528
- 10.0704019912687 split increased to 2 itime 506750
- itsplit 1
- acceleration/energy drift too large 4.49944382750580
- 14.4739559078128 split increased to 2 itime 508498
- itsplit 1
- acceleration/energy drift too large 6.15888973930567
- 19.3377744191351 split increased to 2 itime 509360
- itsplit 1
- acceleration/energy drift too large 2.77784289725985
- 14.1436420983081 split increased to 2 itime 509561
- itsplit 1
- acceleration/energy drift too large 3.99007158454701
- 11.9182554245637 split increased to 2 itime 509577
- itsplit 1
- acceleration/energy drift too large 5.74501099449596
- 11.6901196601102 split increased to 2 itime 509735
- itsplit 1
- acceleration/energy drift too large 5.88040936301462
- 11.6573588186665 split increased to 2 itime 509802
- itsplit 1
- acceleration/energy drift too large 6.26011408290629
- 13.7386167556546 split increased to 2 itime 509874
- itsplit 1
-Velocities reset to random values, time 101999.80
- acceleration/energy drift too large 4.21125761457524
- 12.1983952189330 split increased to 2 itime 518342
- itsplit 1
-Velocities reset to random values, time 103999.80
- acceleration/energy drift too large 3.61072431946663
- 13.9585517990033 split increased to 2 itime 520671
- itsplit 1
- acceleration/energy drift too large 3.65496522276421
- 18.9283304896629 split increased to 2 itime 521009
- itsplit 1
- acceleration/energy drift too large 1.41738129376700
- 10.3398661922129 split increased to 2 itime 523905
- itsplit 1
- acceleration/energy drift too large 6.48253235903706
- 16.3191661155539 split increased to 2 itime 525276
- itsplit 1
- acceleration/energy drift too large 3.43333478825362
- 10.8020506014827 split increased to 2 itime 526002
- itsplit 1
- acceleration/energy drift too large 4.41089903756250
- 11.4984319793774 split increased to 2 itime 527200
- itsplit 1
- acceleration/energy drift too large 5.33393294222631
- 31.6717702287395 split increased to 2 itime 527297
- itsplit 1
- acceleration/energy drift too large 4.26370786243276
- 21.2369359082720 split increased to 2 itime 528303
- itsplit 1
-Velocities reset to random values, time 105999.80
- acceleration/energy drift too large 6.31675814665906
- 20.7008860997452 split increased to 2 itime 531317
- itsplit 1
- acceleration/energy drift too large 4.10085352194936
- 13.9638540550746 split increased to 2 itime 532031
- itsplit 1
- acceleration/energy drift too large 8.12110006401335
- 14.9060491176364 split increased to 2 itime 532506
- itsplit 1
- acceleration/energy drift too large 5.26138837806396
- 12.9617736032603 split increased to 2 itime 532938
- itsplit 1
- acceleration/energy drift too large 6.34915258620975
- 27.0294550968473 split increased to 2 itime 533537
- itsplit 1
- acceleration/energy drift too large 5.39843812694689
- 32.0670035331437 split increased to 2 itime 533851
- itsplit 1
- acceleration/energy drift too large 8.43388808958597
- 31.0332982252897 split increased to 2 itime 535975
- itsplit 1
- acceleration/energy drift too large 3.98664727400218
- 12.8690286732409 split increased to 2 itime 536047
- itsplit 1
- acceleration/energy drift too large 5.65886765195689
- 15.0566216784200 split increased to 2 itime 536450
- itsplit 1
- acceleration/energy drift too large 3.43991802845328
- 16.2062307664002 split increased to 2 itime 536552
- itsplit 1
- acceleration/energy drift too large 5.01547110121234
- 15.1667229493659 split increased to 2 itime 539720
- itsplit 1
-Velocities reset to random values, time 107999.80
- acceleration/energy drift too large 7.87448028222108
- 27.3989366754223 split increased to 2 itime 540471
- itsplit 1
- acceleration/energy drift too large 5.77902010974629
- 11.9748763076863 split increased to 2 itime 541051
- itsplit 1
- acceleration/energy drift too large 5.33699347798072
- 13.9892075498337 split increased to 2 itime 541208
- itsplit 1
- acceleration/energy drift too large 9.38682500375998
- 31.9222899071623 split increased to 2 itime 544767
- itsplit 1
- acceleration/energy drift too large 3.63209847135860
- 11.1359345510231 split increased to 2 itime 546355
- itsplit 1
- acceleration/energy drift too large 7.35214171932488
- 23.1829772959672 split increased to 2 itime 546405
- itsplit 1
- acceleration/energy drift too large 2.62828269325847
- 13.1883616551442 split increased to 4 itime 546405
- itsplit 1
- acceleration/energy drift too large 7.93893383040352
- 26.4213327538757 split increased to 2 itime 548348
- itsplit 1
- acceleration/energy drift too large 5.92571275280044
- 10.8901953566925 split increased to 2 itime 548349
- itsplit 1
- acceleration/energy drift too large 7.83055542072847
- 17.6110503066646 split increased to 2 itime 548782
- itsplit 1
- acceleration/energy drift too large 4.79160474831111
- 10.1288108532966 split increased to 2 itime 549821
- itsplit 1
-Velocities reset to random values, time 109999.80
- acceleration/energy drift too large 12.3862301115242
- 70.0068520721199 split increased to 2 itime 552933
- itsplit 1
- acceleration/energy drift too large 7.07204517663503
- 33.2502250959477 split increased to 2 itime 553121
- itsplit 1
- acceleration/energy drift too large 2.67288482498129
- 18.1086121852243 split increased to 2 itime 555413
- itsplit 1
- acceleration/energy drift too large 7.73211446626071
- 28.0986147299517 split increased to 2 itime 556193
- itsplit 1
- acceleration/energy drift too large 6.27120131512814
- 16.6056621058615 split increased to 2 itime 556431
- itsplit 1
- acceleration/energy drift too large 6.53545401145014
- 17.3181702214668 split increased to 2 itime 557186
- itsplit 1
- acceleration/energy drift too large 2.47596547907026
- 10.4208805035151 split increased to 2 itime 557252
- itsplit 1
- acceleration/energy drift too large 5.02568288497151
- 16.0846477484121 split increased to 2 itime 557615
- itsplit 1
- acceleration/energy drift too large 5.07857505966143
- 13.2435574291324 split increased to 2 itime 558569
- itsplit 1
- acceleration/energy drift too large 3.86205116364816
- 12.9721389775296 split increased to 2 itime 559280
- itsplit 1
-Velocities reset to random values, time 111999.80
- acceleration/energy drift too large 2.99030253767552
- 13.9266456705530 split increased to 2 itime 562241
- itsplit 1
- acceleration/energy drift too large 3.38108237836890
- 10.7653768653146 split increased to 2 itime 562501
- itsplit 1
- acceleration/energy drift too large 5.54353967446682
- 22.1760458471457 split increased to 2 itime 562868
- itsplit 1
- acceleration/energy drift too large 5.21104323841252
- 17.3041008048135 split increased to 2 itime 563785
- itsplit 1
- acceleration/energy drift too large 2.84510021935849
- 23.6072311408185 split increased to 2 itime 564119
- itsplit 1
- acceleration/energy drift too large 4.58382816243769
- 15.8429116750557 split increased to 2 itime 565004
- itsplit 1
- acceleration/energy drift too large 5.81288732478330
- 15.2971118703362 split increased to 2 itime 565368
- itsplit 1
- acceleration/energy drift too large 5.62161271126533
- 14.5412071734199 split increased to 2 itime 565424
- itsplit 1
- acceleration/energy drift too large 7.19595325174469
- 21.4820865381036 split increased to 2 itime 565650
- itsplit 1
- acceleration/energy drift too large 6.63418224917685
- 26.1868011849154 split increased to 2 itime 565762
- itsplit 1
- acceleration/energy drift too large 3.70944257010536
- 11.1219440765609 split increased to 2 itime 566604
- itsplit 1
- acceleration/energy drift too large 4.30092461424052
- 16.9825164511491 split increased to 2 itime 566939
- itsplit 1
- acceleration/energy drift too large 6.02749697911174
- 11.0830550784154 split increased to 2 itime 567105
- itsplit 1
- acceleration/energy drift too large 3.51986092433453
- 10.6109347338683 split increased to 2 itime 568492
- itsplit 1
- acceleration/energy drift too large 4.82972775258408
- 15.2723308027605 split increased to 2 itime 569074
- itsplit 1
- acceleration/energy drift too large 4.65679985304098
- 11.4933886483429 split increased to 2 itime 569284
- itsplit 1
-Velocities reset to random values, time 113999.80
- acceleration/energy drift too large 7.54941569471367
- 31.7275370125797 split increased to 2 itime 571717
- itsplit 1
- acceleration/energy drift too large 6.96021050632536
- 28.2899032577741 split increased to 2 itime 575246
- itsplit 1
- acceleration/energy drift too large 1.33892218407015
- 10.4798611409334 split increased to 2 itime 577089
- itsplit 1
- acceleration/energy drift too large 4.10393752413878
- 12.3270904550999 split increased to 2 itime 577239
- itsplit 1
-Velocities reset to random values, time 115999.80
- acceleration/energy drift too large 6.13119094094969
- 11.8910217358431 split increased to 2 itime 580132
- itsplit 1
- acceleration/energy drift too large 6.83157967442031
- 15.3896659364549 split increased to 2 itime 580432
- itsplit 1
- acceleration/energy drift too large 3.41820888656590
- 26.1116834284304 split increased to 2 itime 580849
- itsplit 1
- acceleration/energy drift too large 5.14458270353948
- 34.3642167393162 split increased to 2 itime 581943
- itsplit 1
- acceleration/energy drift too large 4.90600604587959
- 32.4464514126978 split increased to 2 itime 583317
- itsplit 1
- acceleration/energy drift too large 6.65296034490271
- 15.0961602600649 split increased to 2 itime 583699
- itsplit 1
- acceleration/energy drift too large 6.57457922976373
- 13.4640735150194 split increased to 2 itime 584021
- itsplit 1
- acceleration/energy drift too large 3.56987537864550
- 10.1330415993246 split increased to 2 itime 584406
- itsplit 1
- acceleration/energy drift too large 4.88552779689805
- 19.8088871890450 split increased to 2 itime 584812
- itsplit 1
- acceleration/energy drift too large 5.83075372970270
- 16.9227659906254 split increased to 2 itime 587573
- itsplit 1
- acceleration/energy drift too large 13.1778968169276
- 73.5571946789578 split increased to 2 itime 589169
- itsplit 1
- acceleration/energy drift too large 6.50616864134724
- 21.0998129265571 split increased to 2 itime 589630
- itsplit 1
- acceleration/energy drift too large 5.39713503574611
- 14.8319054963819 split increased to 2 itime 589900
- itsplit 1
-Velocities reset to random values, time 117999.80
- acceleration/energy drift too large 9.01168976147967
- 27.1161604695109 split increased to 2 itime 591096
- itsplit 1
- acceleration/energy drift too large 4.83160333108601
- 13.9773223246657 split increased to 2 itime 592353
- itsplit 1
- acceleration/energy drift too large 4.76209370814736
- 11.5022939522272 split increased to 2 itime 593561
- itsplit 1
- acceleration/energy drift too large 6.11807636921755
- 13.7212306054072 split increased to 2 itime 596686
- itsplit 1
- acceleration/energy drift too large 6.78895961337294
- 11.4897414315954 split increased to 2 itime 598478
- itsplit 1
- acceleration/energy drift too large 4.12692973924663
- 15.2879214505011 split increased to 2 itime 598751
- itsplit 1
- acceleration/energy drift too large 5.99453570163047
- 15.5054024061990 split increased to 2 itime 599208
- itsplit 1
- acceleration/energy drift too large 4.23273541452622
- 11.0888322396737 split increased to 2 itime 599497
- 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= 195.035156250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- NREP 16
-ACC 1 250.00000 0.33333 6
-ACC 2 260.00000 0.33333 6
-ACC 3 270.00000 0.16667 6
-ACC 4 280.00000 0.50000 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 0.50000 6
-ACC 10 340.00000 0.50000 6
-ACC 11 350.00000 0.66667 6
-ACC 12 360.00000 1.00000 6
-ACC 13 370.00000 1.00000 6
-ACC 14 380.00000 0.83333 6
-ACC 15 390.00000 1.00000 6
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 1.61383574334184
- 10.8703549407332 split increased to 2 itime 601915
- itsplit 1
- acceleration/energy drift too large 4.13090095140610
- 11.1305416623764 split increased to 2 itime 602078
- itsplit 1
- acceleration/energy drift too large 6.73220659860410
- 21.3521154167369 split increased to 2 itime 602202
- itsplit 1
- acceleration/energy drift too large 5.38228354580940
- 19.3628689561513 split increased to 2 itime 603678
- itsplit 1
- acceleration/energy drift too large 12.0334931851951
- 61.0736639252352 split increased to 2 itime 603869
- itsplit 1
- acceleration/energy drift too large 4.76702234139221
- 26.4461505089406 split increased to 2 itime 608849
- itsplit 1
-Velocities reset to random values, time 121999.80
- acceleration/energy drift too large 4.44511623156298
- 13.9800721172987 split increased to 2 itime 611747
- itsplit 1
- acceleration/energy drift too large 4.43930572794680
- 10.9546113602159 split increased to 2 itime 612900
- itsplit 1
- acceleration/energy drift too large 3.51213287547324
- 12.0562978140125 split increased to 2 itime 613121
- itsplit 1
- acceleration/energy drift too large 6.74574712483426
- 16.9322722223233 split increased to 2 itime 614592
- itsplit 1
- acceleration/energy drift too large 5.72135799384483
- 11.5086267252639 split increased to 2 itime 615757
- itsplit 1
- acceleration/energy drift too large 4.35859024009647
- 16.1479363475983 split increased to 2 itime 616392
- itsplit 1
- acceleration/energy drift too large 6.51414848632314
- 15.3633918217191 split increased to 2 itime 616472
- itsplit 1
- acceleration/energy drift too large 7.11915115050323
- 22.1696102637861 split increased to 2 itime 616980
- itsplit 1
- acceleration/energy drift too large 3.31043475223815
- 14.0103772875270 split increased to 2 itime 616981
- itsplit 1
- acceleration/energy drift too large 4.60502470883819
- 17.7599431582187 split increased to 2 itime 618292
- itsplit 1
- acceleration/energy drift too large 6.41163644570835
- 27.0074964569075 split increased to 2 itime 618484
- itsplit 1
- acceleration/energy drift too large 4.25516281210151
- 14.1364883572687 split increased to 2 itime 619672
- itsplit 1
-Velocities reset to random values, time 123999.80
- acceleration/energy drift too large 3.41552147289797
- 12.8946933921410 split increased to 2 itime 621264
- itsplit 1
- acceleration/energy drift too large 7.22597558509700
- 21.6260265947815 split increased to 2 itime 621939
- itsplit 1
- acceleration/energy drift too large 3.32210603761968
- 11.2519363752802 split increased to 2 itime 623160
- itsplit 1
- acceleration/energy drift too large 4.01434930775965
- 18.9902504838354 split increased to 2 itime 624165
- itsplit 1
- acceleration/energy drift too large 3.37203456399538
- 18.3126888666996 split increased to 2 itime 624914
- itsplit 1
- acceleration/energy drift too large 8.95316826923174
- 37.8843278140647 split increased to 2 itime 627818
- itsplit 1
-Velocities reset to random values, time 125999.80
- acceleration/energy drift too large 10.3379023004573
- 45.9783221038344 split increased to 2 itime 631622
- itsplit 1
- acceleration/energy drift too large 2.70572625910498
- 11.9806694593834 split increased to 4 itime 631622
- itsplit 2
- acceleration/energy drift too large 7.38833473732745
- 23.1465144946963 split increased to 2 itime 632492
- itsplit 1
- acceleration/energy drift too large 2.90133796402800
- 10.2906197866190 split increased to 2 itime 632661
- itsplit 1
- acceleration/energy drift too large 6.07300016531791
- 11.8798780638794 split increased to 2 itime 634219
- itsplit 1
- acceleration/energy drift too large 1.75790944113087
- 10.2202055527658 split increased to 2 itime 637515
- itsplit 1
- acceleration/energy drift too large 5.91197094579359
- 27.0840891531874 split increased to 2 itime 638799
- itsplit 1
- acceleration/energy drift too large 5.37636385990829
- 13.8509445515420 split increased to 2 itime 639464
- itsplit 1
-Velocities reset to random values, time 127999.80
- acceleration/energy drift too large 6.29067827563317
- 24.7435043157680 split increased to 2 itime 640033
- itsplit 1
- acceleration/energy drift too large 4.45349336807577
- 11.8027979354510 split increased to 2 itime 640551
- itsplit 1
- acceleration/energy drift too large 5.99693024591215
- 17.6223487934020 split increased to 2 itime 641881
- itsplit 1
- acceleration/energy drift too large 5.75123438901773
- 15.5573152573780 split increased to 2 itime 642826
- itsplit 1
- acceleration/energy drift too large 2.69926910764448
- 10.3392180444648 split increased to 2 itime 642922
- itsplit 1
- acceleration/energy drift too large 4.49392739045279
- 29.4366097203193 split increased to 2 itime 642995
- itsplit 1
- acceleration/energy drift too large 3.16721991791287
- 11.1410140085252 split increased to 2 itime 643016
- itsplit 1
- acceleration/energy drift too large 2.47282930351708
- 10.6233173102080 split increased to 2 itime 643028
- itsplit 1
- acceleration/energy drift too large 2.62115225978156
- 10.9304599449762 split increased to 2 itime 643060
- itsplit 1
- acceleration/energy drift too large 6.10173235570320
- 12.7519050632937 split increased to 2 itime 645166
- itsplit 1
- acceleration/energy drift too large 1.70767457692884
- 10.2461804222472 split increased to 2 itime 645553
- itsplit 1
- acceleration/energy drift too large 2.62147763356911
- 10.6693131113800 split increased to 2 itime 645584
- itsplit 1
- acceleration/energy drift too large 3.28611972242092
- 10.8060499568916 split increased to 2 itime 645594
- itsplit 1
- acceleration/energy drift too large 3.04980893856563
- 15.0518134298067 split increased to 2 itime 645595
- itsplit 1
- acceleration/energy drift too large 4.08482546857459
- 16.6776685314898 split increased to 2 itime 647400
- itsplit 1
- acceleration/energy drift too large 6.74064000101903
- 18.7386337247554 split increased to 2 itime 647449
- itsplit 1
- acceleration/energy drift too large 7.24494145620149
- 24.0197299659072 split increased to 2 itime 648336
- itsplit 1
- acceleration/energy drift too large 6.37578608765211
- 14.1170294530328 split increased to 2 itime 649172
- itsplit 1
-Velocities reset to random values, time 129999.80
- acceleration/energy drift too large 7.05603828445552
- 13.0816390658427 split increased to 2 itime 653429
- itsplit 1
- acceleration/energy drift too large 6.75793990386597
- 14.1884845126677 split increased to 2 itime 653479
- itsplit 1
- acceleration/energy drift too large 8.27310550670955
- 17.6617784907215 split increased to 2 itime 654646
- itsplit 1
- acceleration/energy drift too large 5.05637649327615
- 12.0506782209388 split increased to 2 itime 655164
- itsplit 1
- acceleration/energy drift too large 7.76722876060624
- 21.3713041337327 split increased to 2 itime 655982
- itsplit 1
- acceleration/energy drift too large 2.11558271992769
- 10.9135824522643 split increased to 2 itime 656624
- itsplit 1
- acceleration/energy drift too large 5.63841662647707
- 12.6340853812411 split increased to 2 itime 657227
- itsplit 1
-Velocities reset to random values, time 131999.80
- acceleration/energy drift too large 7.10981221770267
- 10.6719660492955 split increased to 2 itime 660687
- itsplit 1
- acceleration/energy drift too large 5.25255662550628
- 10.4791949685477 split increased to 2 itime 661942
- itsplit 1
- acceleration/energy drift too large 4.90670554098452
- 14.8997497934871 split increased to 2 itime 662623
- itsplit 1
- acceleration/energy drift too large 6.65732779979351
- 16.6644131896240 split increased to 2 itime 663198
- itsplit 1
- acceleration/energy drift too large 5.22191922386254
- 11.2544790171099 split increased to 2 itime 663577
- itsplit 1
- acceleration/energy drift too large 2.51332347644796
- 10.4001107014571 split increased to 2 itime 665119
- itsplit 1
- acceleration/energy drift too large 2.43833879666690
- 13.8247967054443 split increased to 2 itime 669735
- itsplit 1
-Velocities reset to random values, time 133999.80
- acceleration/energy drift too large 5.96793203464628
- 14.4827336571532 split increased to 2 itime 671289
- itsplit 1
- acceleration/energy drift too large 5.71587947456280
- 14.7745597113328 split increased to 2 itime 672408
- itsplit 1
- acceleration/energy drift too large 5.48497438921223
- 12.1568427051958 split increased to 2 itime 676680
- itsplit 1
- acceleration/energy drift too large 2.15692391202057
- 10.7919052767619 split increased to 2 itime 677075
- itsplit 1
- acceleration/energy drift too large 5.32841318713589
- 18.0599331053517 split increased to 2 itime 678075
- itsplit 1
- acceleration/energy drift too large 10.4983782829775
- 57.2214990313819 split increased to 2 itime 678749
- itsplit 1
- acceleration/energy drift too large 6.75292451703138
- 13.8930163231851 split increased to 2 itime 678894
- itsplit 1
- acceleration/energy drift too large 2.59487793515253
- 12.3356631865565 split increased to 2 itime 678983
- itsplit 1
- acceleration/energy drift too large 2.66464124140996
- 17.1202670755749 split increased to 2 itime 679490
- itsplit 1
-Velocities reset to random values, time 135999.80
- acceleration/energy drift too large 8.98112518027019
- 27.4521750157633 split increased to 2 itime 683676
- itsplit 1
- acceleration/energy drift too large 5.32368642990992
- 16.4878339869579 split increased to 2 itime 684357
- itsplit 1
- acceleration/energy drift too large 13.5157746278577
- 74.0054818361155 split increased to 2 itime 684621
- itsplit 1
- acceleration/energy drift too large 3.11641451014671
- 15.3328965898951 split increased to 4 itime 684621
- itsplit 2
- acceleration/energy drift too large 3.83946781163305
- 10.1157683026041 split increased to 2 itime 684843
- itsplit 1
- acceleration/energy drift too large 7.37229988676769
- 20.9688926608233 split increased to 2 itime 685060
- itsplit 1
- acceleration/energy drift too large 6.05549116788822
- 12.4171605308774 split increased to 2 itime 686331
- itsplit 1
- acceleration/energy drift too large 4.50860242713658
- 10.7451491400415 split increased to 2 itime 686855
- itsplit 1
- acceleration/energy drift too large 7.67206357961921
- 21.9534349853498 split increased to 2 itime 687130
- itsplit 1
- acceleration/energy drift too large 4.67960302617472
- 10.3945718470318 split increased to 2 itime 687406
- itsplit 1
- acceleration/energy drift too large 5.37410928380272
- 16.5280981260831 split increased to 2 itime 687978
- itsplit 1
- acceleration/energy drift too large 6.58378268465171
- 32.4602177741036 split increased to 2 itime 688139
- itsplit 1
- acceleration/energy drift too large 10.5213741684151
- 51.3532308630975 split increased to 2 itime 688945
- itsplit 1
-Velocities reset to random values, time 137999.80
- acceleration/energy drift too large 7.15818315439346
- 14.7711098991745 split increased to 2 itime 690123
- itsplit 1
- acceleration/energy drift too large 5.13345826735310
- 12.9154423939417 split increased to 2 itime 690452
- itsplit 1
- acceleration/energy drift too large 3.69828575920798
- 13.7984282146694 split increased to 2 itime 690759
- itsplit 1
- acceleration/energy drift too large 12.9113759021292
- 57.1071362044076 split increased to 2 itime 690869
- itsplit 1
- acceleration/energy drift too large 4.03032808784480
- 10.1613099293257 split increased to 2 itime 692840
- itsplit 1
- acceleration/energy drift too large 2.66692454099747
- 18.1850064454467 split increased to 2 itime 694427
- itsplit 1
- acceleration/energy drift too large 5.85125477896762
- 16.9846206804245 split increased to 2 itime 696768
- itsplit 1
- acceleration/energy drift too large 8.86495403644284
- 30.0966871554674 split increased to 2 itime 697025
- itsplit 1
- acceleration/energy drift too large 5.57468537830864
- 20.3692042181053 split increased to 2 itime 697139
- itsplit 1
- acceleration/energy drift too large 4.46260172527485
- 12.2672786320640 split increased to 2 itime 697501
- 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= 227.496093750000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- NREP 16
-ACC 1 250.00000 0.28571 7
-ACC 2 260.00000 0.28571 7
-ACC 3 270.00000 0.14286 7
-ACC 4 280.00000 0.57143 7
-ACC 5 290.00000 0.28571 7
-ACC 6 300.00000 0.71429 7
-ACC 7 310.00000 0.85714 7
-ACC 8 320.00000 0.42857 7
-ACC 9 330.00000 0.57143 7
-ACC 10 340.00000 0.57143 7
-ACC 11 350.00000 0.71429 7
-ACC 12 360.00000 1.00000 7
-ACC 13 370.00000 1.00000 7
-ACC 14 380.00000 0.71429 7
-ACC 15 390.00000 1.00000 7
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 9.48111853840265
- 37.3554901747500 split increased to 2 itime 700269
- itsplit 1
- acceleration/energy drift too large 5.92652634184808
- 15.1625569006554 split increased to 2 itime 700670
- itsplit 1
- acceleration/energy drift too large 5.79815268365684
- 15.3208988252801 split increased to 2 itime 701066
- itsplit 1
- acceleration/energy drift too large 6.06539827063121
- 10.0975632460788 split increased to 2 itime 701439
- itsplit 1
- acceleration/energy drift too large 4.41167682862143
- 11.2960213307414 split increased to 2 itime 708298
- itsplit 1
- acceleration/energy drift too large 5.83749424212255
- 14.4170464613483 split increased to 2 itime 708807
- itsplit 1
-Velocities reset to random values, time 141999.80
- acceleration/energy drift too large 3.11628270111409
- 10.9421282167708 split increased to 2 itime 710015
- itsplit 1
- acceleration/energy drift too large 2.48428420081342
- 10.7218168860647 split increased to 2 itime 710021
- itsplit 1
- acceleration/energy drift too large 3.38403592328471
- 10.5988596696206 split increased to 2 itime 710023
- itsplit 1
- acceleration/energy drift too large 3.64632714394122
- 24.9674676452095 split increased to 2 itime 710024
- itsplit 1
- acceleration/energy drift too large 2.53849806155195
- 11.7576421358898 split increased to 2 itime 710026
- itsplit 1
- acceleration/energy drift too large 3.58350553417218
- 11.4437948159201 split increased to 2 itime 711659
- itsplit 1
- acceleration/energy drift too large 2.32418304338524
- 12.0403672971422 split increased to 2 itime 711660
- itsplit 1
- acceleration/energy drift too large 2.42805959448394
- 14.8632007111289 split increased to 2 itime 712797
- itsplit 1
- acceleration/energy drift too large 5.68015846820261
- 11.2926593529828 split increased to 2 itime 713572
- itsplit 1
- acceleration/energy drift too large 9.21396852521451
- 37.1458138780936 split increased to 2 itime 713787
- itsplit 1
- acceleration/energy drift too large 0.106769918407327
- 22.8161695510620 split increased to 2 itime 713788
- itsplit 1
- acceleration/energy drift too large 8.90049746501867
- 40.0440672197960 split increased to 2 itime 713944
- itsplit 1
- acceleration/energy drift too large 4.41848576780768
- 11.8317790664630 split increased to 2 itime 713974
- itsplit 1
- acceleration/energy drift too large 7.80451541812845
- 30.8602288486198 split increased to 2 itime 714514
- itsplit 1
- acceleration/energy drift too large 7.24656117993099
- 21.2015267390908 split increased to 2 itime 715696
- itsplit 1
- acceleration/energy drift too large 4.29602244471840
- 12.4356127685082 split increased to 2 itime 716071
- itsplit 1
- acceleration/energy drift too large 4.74158122281652
- 15.3361576590736 split increased to 2 itime 717477
- itsplit 1
- acceleration/energy drift too large 7.24162757349097
- 24.4939566977319 split increased to 2 itime 717937
- itsplit 1
- acceleration/energy drift too large 3.80194827027654
- 11.2278036453757 split increased to 2 itime 719828
- itsplit 1
-Velocities reset to random values, time 143999.80
- acceleration/energy drift too large 5.72782673065057
- 12.1612164922536 split increased to 2 itime 721340
- itsplit 1
- acceleration/energy drift too large 2.80136494818698
- 13.4546088191659 split increased to 2 itime 722273
- itsplit 1
- acceleration/energy drift too large 5.21377529799895
- 16.4543503622877 split increased to 2 itime 722921
- itsplit 1
- acceleration/energy drift too large 6.74337265247742
- 13.5768408818075 split increased to 2 itime 723012
- itsplit 1
- acceleration/energy drift too large 7.06799873558812
- 13.1597107220358 split increased to 2 itime 723684
- itsplit 1
- acceleration/energy drift too large 2.46886350127129
- 12.2605346794587 split increased to 2 itime 727665
- itsplit 1
- acceleration/energy drift too large 2.74879152809633
- 16.6596768449764 split increased to 2 itime 728113
- itsplit 1
- acceleration/energy drift too large 3.70222923334393
- 10.4206060728096 split increased to 2 itime 728578
- itsplit 1
- acceleration/energy drift too large 8.38697111084772
- 24.5520288677278 split increased to 2 itime 728653
- itsplit 1
- acceleration/energy drift too large 6.55300226654904
- 12.4839620131983 split increased to 2 itime 729798
- itsplit 1
-Velocities reset to random values, time 145999.80
- acceleration/energy drift too large 4.52688412267505
- 12.1778120722852 split increased to 2 itime 730127
- itsplit 1
- acceleration/energy drift too large 7.27002570163120
- 22.9496763352238 split increased to 2 itime 730293
- itsplit 1
- acceleration/energy drift too large 5.80078824337604
- 24.1179240500528 split increased to 2 itime 731025
- itsplit 1
- acceleration/energy drift too large 3.01841900597338
- 17.0827045480764 split increased to 2 itime 733316
- itsplit 1
- acceleration/energy drift too large 3.83421158293151
- 10.6573951084954 split increased to 2 itime 733722
- itsplit 1
- acceleration/energy drift too large 3.84568400644585
- 25.6246692571675 split increased to 2 itime 738162
- itsplit 1
- acceleration/energy drift too large 9.65148432617272
- 22.9353514656327 split increased to 2 itime 738372
- itsplit 1
- acceleration/energy drift too large 2.30351365362488
- 11.5766459543138 split increased to 2 itime 738373
- itsplit 1
- acceleration/energy drift too large 2.41568109968673
- 11.0806841100755 split increased to 2 itime 739768
- itsplit 1
- acceleration/energy drift too large 6.17649060267068
- 12.4134296819427 split increased to 2 itime 739869
- itsplit 1
-Velocities reset to random values, time 147999.80
- acceleration/energy drift too large 3.19419989383782
- 29.0491254496017 split increased to 2 itime 740275
- itsplit 1
- acceleration/energy drift too large 4.53932184219639
- 18.9125153316458 split increased to 2 itime 741257
- itsplit 1
- acceleration/energy drift too large 6.66409989160522
- 15.7527220510082 split increased to 2 itime 742923
- itsplit 1
- acceleration/energy drift too large 5.08549409274227
- 18.8842862760581 split increased to 2 itime 743152
- itsplit 1
- acceleration/energy drift too large 2.83180760254276
- 12.1885186578404 split increased to 2 itime 743430
- itsplit 1
- acceleration/energy drift too large 5.46420460685356
- 11.1275707592010 split increased to 2 itime 744439
- itsplit 1
- acceleration/energy drift too large 2.81758019912195
- 20.4492849189267 split increased to 2 itime 748415
- itsplit 1
- acceleration/energy drift too large 5.85048355646658
- 11.1839991700051 split increased to 2 itime 749296
- itsplit 1
-Velocities reset to random values, time 149999.80
- acceleration/energy drift too large 4.88684548539567
- 11.4767290070410 split increased to 2 itime 751536
- itsplit 1
- acceleration/energy drift too large 2.59072324024931
- 16.4373749369956 split increased to 2 itime 752066
- itsplit 1
- acceleration/energy drift too large 7.35073203984059
- 33.7807795980702 split increased to 2 itime 754963
- itsplit 1
- acceleration/energy drift too large 3.79253420111213
- 10.1516805137794 split increased to 2 itime 754964
- itsplit 1
- acceleration/energy drift too large 6.33588535096383
- 18.1585955158809 split increased to 2 itime 755746
- itsplit 1
- acceleration/energy drift too large 4.25126564387823
- 16.4272801868394 split increased to 2 itime 756601
- itsplit 1
- acceleration/energy drift too large 3.99524059314491
- 12.2937256147512 split increased to 2 itime 757595
- itsplit 1
- acceleration/energy drift too large 2.31570157723142
- 10.3463154443897 split increased to 2 itime 757890
- itsplit 1
- acceleration/energy drift too large 7.07350324380949
- 22.9036457575273 split increased to 2 itime 758372
- itsplit 1
- acceleration/energy drift too large 6.92149712332671
- 18.7065658373756 split increased to 2 itime 759045
- itsplit 1
- acceleration/energy drift too large 3.75418468437547
- 11.2267907412702 split increased to 2 itime 759422
- itsplit 1
-Velocities reset to random values, time 151999.80
- acceleration/energy drift too large 6.55590958378466
- 19.4943107855686 split increased to 2 itime 760130
- itsplit 1
- acceleration/energy drift too large 4.96341022660263
- 10.4796238965439 split increased to 2 itime 760609
- itsplit 1
- acceleration/energy drift too large 4.28685045772715
- 17.2542038365198 split increased to 2 itime 762225
- itsplit 1
- acceleration/energy drift too large 4.79139054576949
- 21.1929841889114 split increased to 2 itime 762332
- itsplit 1
- acceleration/energy drift too large 2.19567166863080
- 19.6078390539336 split increased to 2 itime 762442
- itsplit 1
- acceleration/energy drift too large 4.15562192183137
- 12.4052280101841 split increased to 2 itime 763270
- itsplit 1
- acceleration/energy drift too large 6.67800779274290
- 10.8542006922579 split increased to 2 itime 763739
- itsplit 1
- acceleration/energy drift too large 5.48945576396763
- 12.8426320077445 split increased to 2 itime 764978
- itsplit 1
- acceleration/energy drift too large 2.41550070219384
- 10.4457610483471 split increased to 2 itime 765126
- itsplit 1
- acceleration/energy drift too large 8.30488215313361
- 20.5712218028977 split increased to 2 itime 765938
- itsplit 1
- acceleration/energy drift too large 2.68655262335729
- 14.5031465966545 split increased to 2 itime 769068
- itsplit 1
- acceleration/energy drift too large 14.3202262639808
- 74.1945645100843 split increased to 2 itime 769149
- itsplit 1
- acceleration/energy drift too large 6.37265317434364
- 10.3835483532290 split increased to 2 itime 769812
- itsplit 1
- acceleration/energy drift too large 5.41705913040113
- 19.2727135608556 split increased to 2 itime 769936
- itsplit 1
-Velocities reset to random values, time 153999.80
- acceleration/energy drift too large 2.65338508012329
- 18.2283304069230 split increased to 2 itime 770664
- itsplit 1
- acceleration/energy drift too large 7.78750398107057
- 23.4268212675427 split increased to 2 itime 771560
- itsplit 1
- acceleration/energy drift too large 4.02270381472729
- 11.5911587335225 split increased to 2 itime 771572
- itsplit 1
- acceleration/energy drift too large 7.24443763098898
- 17.3157345279854 split increased to 2 itime 772444
- itsplit 1
- acceleration/energy drift too large 3.62766204619302
- 23.3847550239658 split increased to 2 itime 773643
- itsplit 1
- acceleration/energy drift too large 7.73110985048388
- 22.3274899589543 split increased to 2 itime 774180
- itsplit 1
- acceleration/energy drift too large 1.81456262597225
- 10.2289470769982 split increased to 2 itime 774964
- itsplit 1
- acceleration/energy drift too large 4.77104751390150
- 24.4200863473633 split increased to 2 itime 777295
- itsplit 1
- acceleration/energy drift too large 8.23848280431424
- 16.7089880075257 split increased to 2 itime 778458
- itsplit 1
- acceleration/energy drift too large 1.96611316381944
- 13.3068889340193 split increased to 2 itime 779390
- itsplit 1
- acceleration/energy drift too large 2.68269098733308
- 15.4345310766816 split increased to 2 itime 779472
- itsplit 1
-Velocities reset to random values, time 155999.80
- acceleration/energy drift too large 6.08631073696335
- 14.1857149912418 split increased to 2 itime 781128
- itsplit 1
- acceleration/energy drift too large 7.64876551395536
- 28.2934275516627 split increased to 2 itime 781643
- itsplit 1
- acceleration/energy drift too large 1.65150666469985
- 11.3058518352293 split increased to 2 itime 781644
- itsplit 1
- acceleration/energy drift too large 3.19338093587230
- 15.8156283500549 split increased to 2 itime 781853
- itsplit 1
- acceleration/energy drift too large 7.51814928754246
- 15.3942026491305 split increased to 2 itime 782057
- itsplit 1
- acceleration/energy drift too large 11.1570385150250
- 52.8792077583558 split increased to 2 itime 784630
- itsplit 1
- acceleration/energy drift too large 2.47711238145094
- 11.1275614329443 split increased to 4 itime 784630
- itsplit 2
- acceleration/energy drift too large 6.67988208791786
- 17.2248826171143 split increased to 2 itime 784857
- itsplit 1
- acceleration/energy drift too large 6.57037342439842
- 14.0873436511116 split increased to 2 itime 784873
- itsplit 1
- acceleration/energy drift too large 7.13770580416722
- 13.6481273516105 split increased to 2 itime 785792
- itsplit 1
- acceleration/energy drift too large 4.41598008239338
- 14.7027053964525 split increased to 2 itime 786898
- itsplit 1
- acceleration/energy drift too large 3.01778004354443
- 13.5268941264796 split increased to 2 itime 787024
- itsplit 1
- acceleration/energy drift too large 3.82485347191422
- 15.2306172963860 split increased to 2 itime 787226
- itsplit 1
- acceleration/energy drift too large 2.39817914582185
- 10.1074315975894 split increased to 2 itime 787317
- itsplit 1
- acceleration/energy drift too large 6.27314072074063
- 18.3138941886135 split increased to 2 itime 788621
- itsplit 1
- acceleration/energy drift too large 4.99020487564879
- 12.5705552876649 split increased to 2 itime 788908
- itsplit 1
-Velocities reset to random values, time 157999.80
- acceleration/energy drift too large 11.1575314870851
- 50.4528009695359 split increased to 2 itime 792019
- itsplit 1
- acceleration/energy drift too large 9.19395571448687
- 43.3527902848097 split increased to 2 itime 793235
- itsplit 1
- acceleration/energy drift too large 9.62756534992418
- 47.5344506914747 split increased to 2 itime 793291
- itsplit 1
- acceleration/energy drift too large 3.76857428974905
- 13.8317456983157 split increased to 2 itime 793292
- itsplit 1
- acceleration/energy drift too large 2.99088901104746
- 14.5313187730571 split increased to 2 itime 793311
- itsplit 1
- acceleration/energy drift too large 5.62990680970384
- 11.0099656047654 split increased to 2 itime 794150
- itsplit 1
- acceleration/energy drift too large 7.25147605047218
- 25.1558180331533 split increased to 2 itime 795221
- itsplit 1
- acceleration/energy drift too large 12.8975509930814
- 68.4949057161906 split increased to 2 itime 795398
- itsplit 1
- acceleration/energy drift too large 7.37688326608030
- 12.4732805985511 split increased to 2 itime 796169
- itsplit 1
- acceleration/energy drift too large 3.04329912000243
- 16.4115087312489 split increased to 2 itime 798661
- itsplit 1
- acceleration/energy drift too large 7.21552859647106
- 19.8684592979951 split increased to 2 itime 799560
- itsplit 1
- acceleration/energy drift too large 7.13321694859787
- 13.1035511102310 split increased to 2 itime 799561
- itsplit 1
- acceleration/energy drift too large 2.53698696597176
- 13.2101962190522 split increased to 2 itime 799567
- 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= 260.140625000000 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 0.12500 8
-ACC 4 280.00000 0.50000 8
-ACC 5 290.00000 0.37500 8
-ACC 6 300.00000 0.75000 8
-ACC 7 310.00000 0.75000 8
-ACC 8 320.00000 0.50000 8
-ACC 9 330.00000 0.62500 8
-ACC 10 340.00000 0.50000 8
-ACC 11 350.00000 0.62500 8
-ACC 12 360.00000 1.00000 8
-ACC 13 370.00000 1.00000 8
-ACC 14 380.00000 0.75000 8
-ACC 15 390.00000 1.00000 8
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 2.49560117263529
- 12.3356114331076 split increased to 2 itime 801393
- itsplit 1
- acceleration/energy drift too large 2.68666226977592
- 14.1073489053055 split increased to 2 itime 801780
- itsplit 1
- acceleration/energy drift too large 6.28195659361892
- 15.1347694948240 split increased to 2 itime 801913
- itsplit 1
- acceleration/energy drift too large 3.33990698870006
- 16.2959306575547 split increased to 2 itime 802690
- itsplit 1
- acceleration/energy drift too large 2.25603803205069
- 11.2759948540232 split increased to 2 itime 802784
- itsplit 1
- acceleration/energy drift too large 6.06649723495989
- 27.1236674896159 split increased to 2 itime 803868
- itsplit 1
- acceleration/energy drift too large 1.76184697869429
- 12.5354068521887 split increased to 2 itime 803869
- itsplit 1
- acceleration/energy drift too large 13.7393612938053
- 105.314521051185 split increased to 2 itime 803954
- itsplit 1
- acceleration/energy drift too large 6.39829920904918
- 29.7066707076645 split increased to 2 itime 805716
- itsplit 1
- acceleration/energy drift too large 11.2809067376822
- 85.4809057346991 split increased to 2 itime 805965
- itsplit 1
- acceleration/energy drift too large 5.16315098747571
- 14.6334255936545 split increased to 2 itime 807126
- itsplit 1
- acceleration/energy drift too large 3.04202243189798
- 12.4034331407945 split increased to 2 itime 807813
- itsplit 1
- acceleration/energy drift too large 4.61196912165306
- 10.9756846369713 split increased to 2 itime 807903
- itsplit 1
- acceleration/energy drift too large 3.36725671702218
- 23.7278988386518 split increased to 2 itime 808414
- itsplit 1
- acceleration/energy drift too large 6.36914601316082
- 14.6148477746338 split increased to 2 itime 808637
- itsplit 1
- acceleration/energy drift too large 7.51700144675740
- 24.3778459328923 split increased to 2 itime 808807
- itsplit 1
- acceleration/energy drift too large 8.15724043951756
- 18.2389594890401 split increased to 2 itime 808853
- itsplit 1
-Velocities reset to random values, time 161999.80
- acceleration/energy drift too large 5.05353758900526
- 19.9487190282516 split increased to 2 itime 811132
- itsplit 1
- acceleration/energy drift too large 7.35131152245022
- 17.9190768090841 split increased to 2 itime 811189
- itsplit 1
- acceleration/energy drift too large 13.6542022900821
- 82.5490042083586 split increased to 2 itime 811502
- itsplit 1
- acceleration/energy drift too large 2.26127983181184
- 10.1351707382094 split increased to 4 itime 811502
- itsplit 1
- acceleration/energy drift too large 6.75823790596674
- 22.1115011809634 split increased to 2 itime 811527
- itsplit 1
- acceleration/energy drift too large 4.57592671062124
- 12.9823309068691 split increased to 2 itime 813233
- itsplit 1
- acceleration/energy drift too large 2.68704486328404
- 10.5845754320962 split increased to 2 itime 813271
- itsplit 1
- acceleration/energy drift too large 7.25552506712819
- 17.5386551937626 split increased to 2 itime 813935
- itsplit 1
- acceleration/energy drift too large 3.11262022119854
- 15.4771516739353 split increased to 2 itime 815078
- itsplit 1
- acceleration/energy drift too large 3.96177052316574
- 28.4677161427700 split increased to 2 itime 815140
- itsplit 1
- acceleration/energy drift too large 6.77365741524387
- 16.9618594515644 split increased to 2 itime 815423
- itsplit 1
- acceleration/energy drift too large 3.19900949442022
- 16.7634629858129 split increased to 2 itime 815531
- itsplit 1
- acceleration/energy drift too large 3.15534061463786
- 19.3080814281077 split increased to 2 itime 816113
- itsplit 1
- acceleration/energy drift too large 7.07815234606879
- 13.0414904280456 split increased to 2 itime 816231
- itsplit 1
- acceleration/energy drift too large 2.98572674928343
- 11.1635088775362 split increased to 2 itime 817443
- itsplit 1
- acceleration/energy drift too large 2.60950069719954
- 14.5344310367469 split increased to 2 itime 817948
- itsplit 1
- acceleration/energy drift too large 2.42349725705244
- 14.0851445323885 split increased to 2 itime 818227
- itsplit 1
- acceleration/energy drift too large 2.40447030645576
- 16.3534444057961 split increased to 2 itime 818291
- itsplit 1
-Velocities reset to random values, time 163999.80
- acceleration/energy drift too large 5.57678277880079
- 11.5930884940148 split increased to 2 itime 820239
- itsplit 1
- acceleration/energy drift too large 5.61006805655581
- 20.8062583513205 split increased to 2 itime 820972
- itsplit 1
- acceleration/energy drift too large 5.42005527386467
- 20.2903746069282 split increased to 2 itime 821758
- itsplit 1
- acceleration/energy drift too large 3.45405024697185
- 10.6077908235409 split increased to 2 itime 829497
- itsplit 1
-Velocities reset to random values, time 165999.80
- acceleration/energy drift too large 8.00482423739271
- 26.3192330041714 split increased to 2 itime 830292
- itsplit 1
- acceleration/energy drift too large 0.000000000000000E+000
- 13.5358175515058 split increased to 2 itime 830293
- itsplit 1
- acceleration/energy drift too large 12.0501062965000
- 81.4965932294386 split increased to 2 itime 830648
- itsplit 1
- acceleration/energy drift too large 2.31833787539216
- 10.5441231759565 split increased to 4 itime 830648
- itsplit 1
- acceleration/energy drift too large 3.31284394493809
- 11.0974395059474 split increased to 2 itime 831492
- itsplit 1
- acceleration/energy drift too large 3.63920673154793
- 10.0184548310538 split increased to 2 itime 832199
- itsplit 1
- acceleration/energy drift too large 2.57965518295656
- 14.3993670495984 split increased to 2 itime 833330
- itsplit 1
- acceleration/energy drift too large 2.07787389788803
- 13.3300445432331 split increased to 2 itime 835341
- itsplit 1
- acceleration/energy drift too large 9.74331826026958
- 30.6450269273983 split increased to 2 itime 837863
- itsplit 1
- acceleration/energy drift too large 4.99620808438900
- 12.7355827298097 split increased to 2 itime 838757
- itsplit 1
- acceleration/energy drift too large 4.51809368883965
- 12.3987328136999 split increased to 2 itime 839247
- itsplit 1
- acceleration/energy drift too large 5.52602123070095
- 14.0929294820262 split increased to 2 itime 839818
- itsplit 1
-Velocities reset to random values, time 167999.80
- acceleration/energy drift too large 6.13721917571532
- 10.9127412760628 split increased to 2 itime 840724
- itsplit 1
- acceleration/energy drift too large 2.19293850530273
- 13.3015380609607 split increased to 2 itime 841636
- itsplit 1
- acceleration/energy drift too large 3.51122324319924
- 11.5525059454894 split increased to 2 itime 841751
- itsplit 1
- acceleration/energy drift too large 8.99381323759562
- 26.5463884010055 split increased to 2 itime 841853
- itsplit 1
- acceleration/energy drift too large 6.14269464578919
- 17.2473991214217 split increased to 2 itime 842424
- itsplit 1
- acceleration/energy drift too large 5.34783634740487
- 10.1598674632788 split increased to 2 itime 844168
- itsplit 1
- acceleration/energy drift too large 12.7826562028498
- 69.5226157271955 split increased to 2 itime 844537
- itsplit 1
- acceleration/energy drift too large 2.43764402148802
- 10.9300343302225 split increased to 4 itime 844537
- itsplit 2
- acceleration/energy drift too large 5.55946334607925
- 15.3345545672609 split increased to 2 itime 846078
- itsplit 1
- acceleration/energy drift too large 2.46314605679691
- 10.3122251663836 split increased to 2 itime 846131
- itsplit 1
- acceleration/energy drift too large 5.64913145729300
- 25.2146316283323 split increased to 2 itime 846287
- itsplit 1
- acceleration/energy drift too large 1.89346153186027
- 12.2863749401481 split increased to 2 itime 847228
- itsplit 1
- acceleration/energy drift too large 2.46105455798979
- 11.6410190704922 split increased to 2 itime 847229
- itsplit 1
- acceleration/energy drift too large 3.13434246794972
- 18.7878722362838 split increased to 2 itime 847920
- itsplit 1
-Velocities reset to random values, time 169999.80
- acceleration/energy drift too large 1.80665683133751
- 10.5079509668449 split increased to 2 itime 850025
- itsplit 1
- acceleration/energy drift too large 3.02107980669774
- 10.1033804329793 split increased to 2 itime 850086
- itsplit 1
- acceleration/energy drift too large 8.75749543216179
- 28.7155022072959 split increased to 2 itime 850329
- itsplit 1
- acceleration/energy drift too large 2.85367858335283
- 14.4938205479602 split increased to 2 itime 851849
- itsplit 1
- acceleration/energy drift too large 3.56805453760284
- 22.2771976078644 split increased to 2 itime 851925
- itsplit 1
- acceleration/energy drift too large 7.28857114627885
- 15.4024829004875 split increased to 2 itime 852313
- itsplit 1
- acceleration/energy drift too large 2.70678695026793
- 11.4999378146110 split increased to 2 itime 853037
- itsplit 1
- acceleration/energy drift too large 5.53770782910775
- 16.7776317738034 split increased to 2 itime 853099
- itsplit 1
- acceleration/energy drift too large 5.87758068250916
- 28.2471211020177 split increased to 2 itime 853219
- itsplit 1
- acceleration/energy drift too large 2.93007082503758
- 10.7187393085427 split increased to 2 itime 853338
- itsplit 1
- acceleration/energy drift too large 3.01268820383414
- 11.0407864892503 split increased to 2 itime 853376
- itsplit 1
- acceleration/energy drift too large 2.80156496969548
- 10.4013249854363 split increased to 2 itime 853394
- itsplit 1
- acceleration/energy drift too large 1.65122494094768
- 10.2113834343005 split increased to 2 itime 853403
- itsplit 1
- acceleration/energy drift too large 7.44527484528177
- 13.7841385879957 split increased to 2 itime 853429
- itsplit 1
- acceleration/energy drift too large 5.65629070818708
- 17.0458799462099 split increased to 2 itime 853439
- itsplit 1
- acceleration/energy drift too large 3.03459155706405
- 10.2246636921157 split increased to 2 itime 853457
- itsplit 1
- acceleration/energy drift too large 3.43975999929615
- 10.0735328082754 split increased to 2 itime 853465
- itsplit 1
- acceleration/energy drift too large 5.95949565467637
- 10.6248777300233 split increased to 2 itime 853884
- itsplit 1
- acceleration/energy drift too large 3.26235958616251
- 16.2382768100874 split increased to 2 itime 855866
- itsplit 1
- acceleration/energy drift too large 3.25510265633719
- 10.1902083423158 split increased to 2 itime 859189
- itsplit 1
- acceleration/energy drift too large 5.65513832043211
- 17.2685971855113 split increased to 2 itime 859699
- itsplit 1
-Velocities reset to random values, time 171999.80
- acceleration/energy drift too large 4.55273828947972
- 12.9405242204499 split increased to 2 itime 860026
- itsplit 1
- acceleration/energy drift too large 4.03859991980701
- 17.6384616027247 split increased to 2 itime 860805
- itsplit 1
- acceleration/energy drift too large 5.44533236395329
- 11.9900874412947 split increased to 2 itime 863611
- itsplit 1
- acceleration/energy drift too large 8.41220129370948
- 27.6507273707973 split increased to 2 itime 866267
- itsplit 1
- acceleration/energy drift too large 0.901120329823053
- 10.9070219855306 split increased to 2 itime 866934
- itsplit 1
- acceleration/energy drift too large 4.97754816713980
- 28.8852847503531 split increased to 2 itime 867373
- itsplit 1
-Velocities reset to random values, time 173999.80
- acceleration/energy drift too large 2.18828827910352
- 18.1507258758246 split increased to 2 itime 870319
- itsplit 1
- acceleration/energy drift too large 6.46640532644212
- 17.8239652571664 split increased to 2 itime 870430
- itsplit 1
- acceleration/energy drift too large 5.06817053721608
- 19.8416639824450 split increased to 2 itime 870780
- itsplit 1
- acceleration/energy drift too large 8.92245620926862
- 44.0746396569052 split increased to 2 itime 871450
- itsplit 1
- acceleration/energy drift too large 5.95504823482435
- 15.9788176144003 split increased to 2 itime 871749
- itsplit 1
- acceleration/energy drift too large 4.77300230775419
- 36.2175623199170 split increased to 2 itime 872939
- itsplit 1
- acceleration/energy drift too large 2.63602987384130
- 10.7759426883458 split increased to 2 itime 873242
- itsplit 1
- acceleration/energy drift too large 5.65448353432216
- 24.8240118446221 split increased to 2 itime 873345
- itsplit 1
- acceleration/energy drift too large 5.76813687672142
- 13.0981273794735 split increased to 2 itime 875134
- itsplit 1
- acceleration/energy drift too large 6.98649268730153
- 27.0308322258294 split increased to 2 itime 875734
- itsplit 1
- acceleration/energy drift too large 2.65805090178710
- 10.4209346179988 split increased to 2 itime 875735
- itsplit 1
- acceleration/energy drift too large 7.17093022152299
- 53.0458430838626 split increased to 2 itime 875766
- itsplit 1
- acceleration/energy drift too large 3.57869325422669
- 11.2243184077936 split increased to 2 itime 875835
- itsplit 1
- acceleration/energy drift too large 4.25936442577975
- 16.4397413493135 split increased to 2 itime 875841
- itsplit 1
- acceleration/energy drift too large 5.14059276487108
- 20.3488899269363 split increased to 2 itime 876135
- itsplit 1
- acceleration/energy drift too large 5.49959218092088
- 10.7763260335624 split increased to 2 itime 877620
- itsplit 1
- acceleration/energy drift too large 4.11430508825666
- 17.2593216404412 split increased to 2 itime 877960
- itsplit 1
- acceleration/energy drift too large 1.96618270978794
- 10.7548500267240 split increased to 2 itime 878944
- itsplit 1
-Velocities reset to random values, time 175999.80
- acceleration/energy drift too large 4.50085696255361
- 17.1931603173068 split increased to 2 itime 880039
- itsplit 1
- acceleration/energy drift too large 5.07920195263373
- 20.5566095602744 split increased to 2 itime 880612
- itsplit 1
- acceleration/energy drift too large 2.14885614361353
- 12.1712072961552 split increased to 2 itime 880613
- itsplit 1
- acceleration/energy drift too large 4.09490233827386
- 13.2227447597963 split increased to 2 itime 881297
- itsplit 1
- acceleration/energy drift too large 2.76121466136139
- 12.4162432832061 split increased to 2 itime 888117
- itsplit 1
- acceleration/energy drift too large 5.09152574597872
- 10.2458406228725 split increased to 2 itime 888138
- itsplit 1
- acceleration/energy drift too large 7.02118940801007
- 10.5035774001151 split increased to 2 itime 888140
- itsplit 1
- acceleration/energy drift too large 4.54600941673804
- 13.9277090465177 split increased to 2 itime 888141
- itsplit 1
- acceleration/energy drift too large 4.04621132710032
- 11.0054131226153 split increased to 2 itime 888148
- itsplit 1
- acceleration/energy drift too large 5.71542332415581
- 10.8827154294570 split increased to 2 itime 888152
- itsplit 1
- acceleration/energy drift too large 5.75314403383777
- 10.5890996973347 split increased to 2 itime 888156
- itsplit 1
- acceleration/energy drift too large 3.75198758194863
- 12.0991477593957 split increased to 2 itime 888164
- itsplit 1
- acceleration/energy drift too large 4.98201572366295
- 10.3043516043652 split increased to 2 itime 888168
- itsplit 1
- acceleration/energy drift too large 2.95268066476644
- 11.1474938133876 split increased to 2 itime 888180
- itsplit 1
- acceleration/energy drift too large 5.12665800830734
- 11.7955945361376 split increased to 2 itime 888181
- itsplit 1
- acceleration/energy drift too large 3.83618216349276
- 17.8826854046009 split increased to 2 itime 888920
- itsplit 1
- acceleration/energy drift too large 5.72625734108303
- 16.5623128668462 split increased to 2 itime 889044
- itsplit 1
- acceleration/energy drift too large 4.35445521093365
- 13.4739248517020 split increased to 2 itime 889335
- itsplit 1
-Velocities reset to random values, time 177999.80
- acceleration/energy drift too large 7.97081285029943
- 20.2934538235427 split increased to 2 itime 890899
- itsplit 1
- acceleration/energy drift too large 14.1946885697873
- 79.8953940515239 split increased to 2 itime 890977
- itsplit 1
- acceleration/energy drift too large 6.59195788304317
- 15.1725048027940 split increased to 2 itime 893493
- itsplit 1
- acceleration/energy drift too large 3.61112281189922
- 23.1225582308175 split increased to 2 itime 894915
- itsplit 1
- acceleration/energy drift too large 5.15346064609156
- 11.9135346954492 split increased to 2 itime 895700
- itsplit 1
- acceleration/energy drift too large 11.0643854172652
- 46.9783643057636 split increased to 2 itime 896457
- itsplit 1
- acceleration/energy drift too large 7.90367358684655
- 20.7030618150979 split increased to 2 itime 896573
- itsplit 1
- acceleration/energy drift too large 4.47835540551316
- 16.2728575005891 split increased to 2 itime 896672
- itsplit 1
- acceleration/energy drift too large 2.68342279807970
- 10.1776027311715 split increased to 2 itime 896923
- itsplit 1
- acceleration/energy drift too large 5.86776394986179
- 18.0743341443649 split increased to 2 itime 898063
- 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= 292.386718750000 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 0.11111 9
-ACC 4 280.00000 0.44444 9
-ACC 5 290.00000 0.44444 9
-ACC 6 300.00000 0.77778 9
-ACC 7 310.00000 0.66667 9
-ACC 8 320.00000 0.55556 9
-ACC 9 330.00000 0.66667 9
-ACC 10 340.00000 0.55556 9
-ACC 11 350.00000 0.66667 9
-ACC 12 360.00000 1.00000 9
-ACC 13 370.00000 1.00000 9
-ACC 14 380.00000 0.77778 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 5.46795202394077
- 12.4053107604193 split increased to 2 itime 900433
- itsplit 1
- acceleration/energy drift too large 5.50109499622398
- 11.4962217826986 split increased to 2 itime 900968
- itsplit 1
- acceleration/energy drift too large 10.0442041840859
- 44.4184851121257 split increased to 2 itime 904487
- itsplit 1
- acceleration/energy drift too large 7.67413303359464
- 18.9150313032399 split increased to 2 itime 904606
- itsplit 1
- acceleration/energy drift too large 6.51226175435724
- 11.9513327865067 split increased to 2 itime 904973
- itsplit 1
- acceleration/energy drift too large 6.66077199516070
- 25.5556665753005 split increased to 2 itime 907507
- itsplit 1
- acceleration/energy drift too large 5.67642823651232
- 12.4686849709379 split increased to 2 itime 909063
- itsplit 1
- acceleration/energy drift too large 5.18693284879895
- 14.5965583171698 split increased to 2 itime 909471
- itsplit 1
- acceleration/energy drift too large 5.47728232916030
- 10.8508838339532 split increased to 2 itime 909558
- itsplit 1
- acceleration/energy drift too large 9.85406291183883
- 42.8358522754478 split increased to 2 itime 909676
- itsplit 1
-Velocities reset to random values, time 181999.80
- acceleration/energy drift too large 6.30436371066556
- 30.0892844964180 split increased to 2 itime 910447
- itsplit 1
- acceleration/energy drift too large 5.73693858360652
- 11.7229739097340 split increased to 2 itime 911884
- itsplit 1
- acceleration/energy drift too large 5.16232019272427
- 16.5271023396916 split increased to 2 itime 912425
- itsplit 1
- acceleration/energy drift too large 7.35318443512268
- 24.4559052197462 split increased to 2 itime 913148
- itsplit 1
- acceleration/energy drift too large 4.85116064547893
- 22.9025039623007 split increased to 2 itime 914518
- itsplit 1
- acceleration/energy drift too large 4.70781399946207
- 11.3487926243905 split increased to 2 itime 915527
- itsplit 1
- acceleration/energy drift too large 6.63713898189145
- 18.7681723616435 split increased to 2 itime 919191
- itsplit 1
-Velocities reset to random values, time 183999.80
- acceleration/energy drift too large 3.10581594273183
- 10.8007075949841 split increased to 2 itime 920254
- itsplit 1
- acceleration/energy drift too large 12.8789227743900
- 72.0207941837624 split increased to 2 itime 920479
- itsplit 1
- acceleration/energy drift too large 5.56570722995958
- 12.0881812892180 split increased to 2 itime 920581
- itsplit 1
- acceleration/energy drift too large 4.67246787522468
- 11.7478761321492 split increased to 2 itime 921108
- itsplit 1
- acceleration/energy drift too large 5.51087434466140
- 35.7468755102351 split increased to 2 itime 921134
- itsplit 1
- acceleration/energy drift too large 4.24961766761127
- 11.6203021960735 split increased to 2 itime 921167
- itsplit 1
- acceleration/energy drift too large 4.65288297463304
- 14.8450931629441 split increased to 2 itime 922733
- itsplit 1
- acceleration/energy drift too large 5.51132950579083
- 10.7816062217321 split increased to 2 itime 924729
- itsplit 1
- acceleration/energy drift too large 4.45155983053948
- 29.7470128534273 split increased to 2 itime 925076
- itsplit 1
- acceleration/energy drift too large 9.75664801627854
- 41.3883303482626 split increased to 2 itime 925972
- itsplit 1
- acceleration/energy drift too large 4.33451815599813
- 12.5405886707434 split increased to 2 itime 926710
- itsplit 1
- acceleration/energy drift too large 5.32582042388224
- 13.5872876149547 split increased to 2 itime 927327
- itsplit 1
- acceleration/energy drift too large 6.39968685125883
- 14.5480442498535 split increased to 2 itime 927870
- itsplit 1
- acceleration/energy drift too large 1.74141356534464
- 10.8669114056156 split increased to 2 itime 927886
- itsplit 1
- acceleration/energy drift too large 4.94208842148299
- 18.0076923279581 split increased to 2 itime 929406
- itsplit 1
- acceleration/energy drift too large 6.05714344097599
- 14.6650248944933 split increased to 2 itime 929785
- itsplit 1
-Velocities reset to random values, time 185999.80
- acceleration/energy drift too large 5.56584724752194
- 10.8215121700184 split increased to 2 itime 930415
- itsplit 1
- acceleration/energy drift too large 5.48624404901165
- 12.3240871251260 split increased to 2 itime 933700
- itsplit 1
- acceleration/energy drift too large 5.06849934390924
- 11.3344859192855 split increased to 2 itime 935484
- itsplit 1
- acceleration/energy drift too large 2.93636987546305
- 17.3638401539236 split increased to 2 itime 935833
- itsplit 1
- acceleration/energy drift too large 5.01506072770740
- 12.1987550948904 split increased to 2 itime 939464
- itsplit 1
-Velocities reset to random values, time 187999.80
- acceleration/energy drift too large 7.74618902670613
- 28.9633187201744 split increased to 2 itime 941504
- itsplit 1
- acceleration/energy drift too large 5.59782282452616
- 22.1916551891740 split increased to 2 itime 945233
- itsplit 1
- acceleration/energy drift too large 4.50578472031163
- 11.9501961544706 split increased to 2 itime 946321
- itsplit 1
- acceleration/energy drift too large 10.7277829490960
- 36.9073502823179 split increased to 2 itime 946994
- itsplit 1
- acceleration/energy drift too large 6.92399126214235
- 19.6217862894734 split increased to 2 itime 947130
- itsplit 1
- acceleration/energy drift too large 4.44413427051592
- 11.1965624469534 split increased to 2 itime 947379
- itsplit 1
-Velocities reset to random values, time 189999.80
- acceleration/energy drift too large 7.95170900010183
- 16.0403857853207 split increased to 2 itime 956953
- itsplit 1
-Velocities reset to random values, time 191999.80
- acceleration/energy drift too large 3.88227067437058
- 12.3818961742087 split increased to 2 itime 962441
- itsplit 1
- acceleration/energy drift too large 1.91940650863044
- 10.9909115308605 split increased to 2 itime 962586
- itsplit 1
- acceleration/energy drift too large 5.07543071705197
- 17.9752152130500 split increased to 2 itime 963761
- itsplit 1
- acceleration/energy drift too large 7.32558398952722
- 24.1541787607772 split increased to 2 itime 965923
- itsplit 1
- acceleration/energy drift too large 6.29291139990231
- 14.9733999594814 split increased to 2 itime 967005
- itsplit 1
- acceleration/energy drift too large 5.42351278756249
- 11.8073304271930 split increased to 2 itime 968426
- itsplit 1
-Velocities reset to random values, time 193999.80
- acceleration/energy drift too large 5.26392357973576
- 14.3438652882825 split increased to 2 itime 970276
- itsplit 1
- acceleration/energy drift too large 7.10056378156876
- 21.0815361545108 split increased to 2 itime 971091
- itsplit 1
- acceleration/energy drift too large 7.00204377159050
- 33.9545951206751 split increased to 2 itime 971273
- itsplit 1
- acceleration/energy drift too large 5.09513342266119
- 11.7213418980924 split increased to 2 itime 971299
- itsplit 1
- acceleration/energy drift too large 4.30359656078966
- 14.0888901984776 split increased to 2 itime 971356
- itsplit 1
- acceleration/energy drift too large 2.58733577733941
- 10.1340104061563 split increased to 2 itime 972543
- itsplit 1
- acceleration/energy drift too large 7.04853762090654
- 21.7997432260659 split increased to 2 itime 973980
- itsplit 1
- acceleration/energy drift too large 2.54390496908168
- 15.2648117306652 split increased to 2 itime 974948
- itsplit 1
- acceleration/energy drift too large 5.22808569483512
- 20.0312195239320 split increased to 2 itime 975412
- itsplit 1
- acceleration/energy drift too large 12.8049007615437
- 76.6612572857203 split increased to 2 itime 975689
- itsplit 1
- acceleration/energy drift too large 9.75237524437588
- 40.9913114743635 split increased to 2 itime 977521
- itsplit 1
- acceleration/energy drift too large 5.55151145797565
- 10.5312927001477 split increased to 2 itime 978203
- itsplit 1
- acceleration/energy drift too large 2.93913685715332
- 17.6046835348518 split increased to 2 itime 979937
- itsplit 1
-Velocities reset to random values, time 195999.80
- acceleration/energy drift too large 7.54353338169035
- 22.8244577386226 split increased to 2 itime 981896
- itsplit 1
- acceleration/energy drift too large 4.13452104677707
- 10.1160485726259 split increased to 2 itime 986603
- itsplit 1
- acceleration/energy drift too large 6.03543947294234
- 23.2989464543245 split increased to 2 itime 986669
- itsplit 1
- acceleration/energy drift too large 7.92798677691667
- 30.0388009219789 split increased to 2 itime 988554
- itsplit 1
- acceleration/energy drift too large 5.31692501678335
- 13.8512760187820 split increased to 2 itime 989957
- itsplit 1
-Velocities reset to random values, time 197999.80
- acceleration/energy drift too large 7.15836158292127
- 25.7357034270101 split increased to 2 itime 991444
- itsplit 1
- acceleration/energy drift too large 5.74650167122276
- 10.9649190029274 split increased to 2 itime 992540
- itsplit 1
- acceleration/energy drift too large 8.74458295681060
- 33.2793340322996 split increased to 2 itime 993962
- itsplit 1
- acceleration/energy drift too large 12.8512992637313
- 65.7288487992138 split increased to 2 itime 994516
- itsplit 1
- acceleration/energy drift too large 4.81937959442598
- 12.5280390905933 split increased to 2 itime 994887
- itsplit 1
- acceleration/energy drift too large 6.33559315789479
- 28.5393789350739 split increased to 2 itime 995588
- itsplit 1
- acceleration/energy drift too large 4.72205985443675
- 12.6198064878400 split increased to 2 itime 996874
- itsplit 1
- acceleration/energy drift too large 7.47385327641237
- 22.6954561670628 split increased to 2 itime 998506
- itsplit 1
- acceleration/energy drift too large 3.91779725444293
- 23.2915438916753 split increased to 2 itime 998545
- 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: 3.08043E+02
- Stochastic MD setup: 0.00000E+00
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.25070E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 325.085937500000 sec