+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1L2Y_REMD.inp
- Output file : 1L2Y_REMD.out_GB000
-
- Sidechain potential file :
- /users/czarek/UNRES/export_v3/PARAM/scinter_GB.parm
- SCp potential file : /users/czarek/UNRES/export_v3/PARAM/scp.parm
- Electrostatic potential file :
- /users/czarek/UNRES/export_v3/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/czarek/UNRES/export_v3/PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file :
- /users/czarek/UNRES/export_v3/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/czarek/UNRES/export_v3/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/czarek/UNRES/export_v3/PARAM/rotcorr_AM1.parm
- Bond & inertia constant file : /users/czarek/UNRES/export_v3/PARAM/bond.parm
- Bending parameter file :
- /users/czarek/UNRES/export_v3/PARAM/thetaml.5parm
- Rotamer parameter file :
- /users/czarek/UNRES/export_v3/PARAM/scgauss.parm
- Threading database :
- /users/czarek/UNRES/export_v3/PARAM/patterns.cart
---------------------------------------------------------------------------------
-********************************************************************************
-United-residue force field calculation - parallel job.
-********************************************************************************
- ### LAST MODIFIED 04/08/11 11:00AM by czarek
- ++++ Compile info ++++
- Version 2.5 build 36
- compiled Thu Dec 1 05:12:23 2011
- compiled by czarek@matrix.chem.cornell.edu
- OS name: Linux
- OS release: 2.6.34.8-68.fc13.x86_64
- OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011
- flags:
- CPPFLAGS = -DCRYST_BOND -DCRYST_THETA -DCRYST_S...
- 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 ...
- BIN = ../bin/unres_120111_mpich1_oldparm.exe
- LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
- ARCH = LINUX
- PP = /lib/cpp -P
- object = unres.o arcos.o cartprint.o chainbuild...
- ++++ 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= -3059742
- ran_num 0.273754117333397
-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
-
-Langevin dynamics calculation with direct integration of Langevin equations
-
- Temperature: 300.00000
- Viscosity of the solvent: 0.89040
- Radius of solvent molecule: 1.40000
- Scaling factor of the friction forces: 0.02000
- Eta of the solvent in natural units: 49.27846
-
-Radii of site types and friction coefficients and std's of stochastic forces of fully exposed sites
-
- p 5.00 6.30764 6.13033
- CYS 5.00 6.30764 6.13033
- MET 6.20 7.49033 6.68037
- PHE 6.80 8.08167 6.93906
- ILE 6.20 7.49033 6.68037
- LEU 6.30 7.58888 6.72418
- VAL 5.80 7.09610 6.50220
- TRP 7.20 8.47589 7.10629
- TYR 6.90 8.18022 6.98124
- ALA 4.60 5.91342 5.93567
- GLY 3.80 5.12496 5.52580
- THR 5.60 6.89898 6.41125
- SER 4.80 6.11053 6.03378
- GLN 6.10 7.39177 6.63628
- ASN 5.70 6.99754 6.45688
- GLU 6.10 7.39177 6.63628
- ASP 5.60 6.89898 6.41125
- HIS 6.20 7.49033 6.68037
- ARG 6.80 8.08167 6.93906
- LYS 6.30 7.58888 6.72418
- PRO 5.60 6.89898 6.41125
-
-============================== 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 1.562500000000000E-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 0.12886 0.05495 0.00594 0.00000 0.00000 0.00000
- 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 -0.15678 -0.01140 -0.13996 -0.01907 -0.05287 -0.09020
- 3 0.13945 0.00982 0.14258 -0.00794 -0.01506 0.13649
- 4 0.08867 0.20048 -0.00070 -0.12014 0.00095 -0.12042
- 5 -0.26468 -0.26163 -0.04016 -0.18982 -0.08866 0.05577
- 6 0.02379 -0.08578 0.00111 0.01956 0.02164 0.06186
- 7 0.12819 0.09785 0.10098 0.02754 0.11147 0.13591
- 8 -0.14509 0.04829 -0.04514 -0.08097 -0.05546 0.05046
- 9 0.00076 -0.06136 -0.11724 0.10533 -0.04728 -0.13041
- 10 0.26677 -0.07152 0.11926 0.06679 0.00076 0.10353
- 11 -0.37573 0.13788 -0.01625 0.00000 0.00000 0.00000
- 12 0.25693 -0.01210 0.07525 0.00000 0.00000 0.00000
- 13 -0.30693 0.08532 -0.09866 -0.02731 0.02783 -0.12092
- 14 0.37412 0.00837 -0.02785 0.22008 -0.17506 -0.02567
- 15 -0.12997 -0.03897 0.10342 -0.05840 -0.13283 -0.09576
- 16 -0.10187 -0.01487 0.01414 0.00000 0.00000 0.00000
- 17 0.07953 -0.04324 0.04216 0.02274 -0.12698 -0.03734
- 18 -0.15697 -0.13183 -0.12179 0.12163 -0.01552 -0.05818
- 19 0.12232 0.08896 -0.00534 0.01069 0.09294 -0.02183
- 20 -0.07573 -0.15222 0.15039 0.06752 -0.08884 -0.20281
- 21 0.00000 0.00000 0.00000 0.05227 0.09999 -0.05798
- 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
- Calling the zero-angular momentum subroutine
- vcm right after adjustment:
- -1.398625787343875E-017 -2.031580523222126E-017 -5.717010517610002E-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= -1.947821E+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)
-EHBP= 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= 2.138049E+01 (total)
-
-Initial:
- Kinetic energy 2.17187E+01
- potential energy 2.13805E+01
- total energy 4.30992E+01
-
- maximum acceleration 9.38160E-01
-
- Setup time 2.343750000000000E-002
- 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= 35.6445312500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- REMD exchange temp,ene
- 1 250.00000 -47.72112
- -45.28467 36.49890 -55.69137 -38.10953 0.00000 0.00000
- -0.39474 11.47348 -4.11253 0.00000 -27.63380 66.59361
- 6.20586 -0.96646 0.00000 -34.34480 14.12708 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 260.00000 -51.21402
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- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 14 nupa(0,i) 1
- i 14 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 1.00000 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 1.00000 1
-ACC 7 310.00000 1.00000 1
-ACC 8 320.00000 0.00000 1
-ACC 9 330.00000 0.00000 1
-ACC 10 340.00000 1.00000 1
-ACC 11 350.00000 1.00000 1
-ACC 12 360.00000 1.00000 1
-ACC 13 370.00000 0.00000 1
-ACC 14 380.00000 1.00000 1
-ACC 15 390.00000 1.00000 1
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- 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= 72.9882812500000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 320.00000 -36.09026
- -35.57380 30.12143 -58.02354 -40.96965 0.00000 0.00000
- -0.18858 14.34337 -3.13612 0.00000 -31.57124 52.45834
- 7.44949 0.26982 0.00000 -24.92748 14.47054 0.00000
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- 2 250.00000 -70.88157
- -48.37331 56.69413 -105.72916 -80.68222 0.00000 0.00000
- -5.11453 17.75485 -1.78070 0.00000 -32.56096 55.83646
- 8.60584 0.07982 0.00000 -24.14402 11.91265 0.00000
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- -42.34618 49.67494 -97.60782 -72.00674 0.00000 0.00000
- 0.33982 18.69638 -3.55492 0.00000 -32.23302 64.03553
- 8.82407 0.74522 0.00000 -13.00850 11.28532 0.00000
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- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 2
- i 2 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 15 nupa(0,i) 1
- i 15 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 0.50000 2
-ACC 2 260.00000 1.00000 2
-ACC 3 270.00000 1.00000 2
-ACC 4 280.00000 0.50000 2
-ACC 5 290.00000 1.00000 2
-ACC 6 300.00000 1.00000 2
-ACC 7 310.00000 1.00000 2
-ACC 8 320.00000 0.00000 2
-ACC 9 330.00000 0.50000 2
-ACC 10 340.00000 0.50000 2
-ACC 11 350.00000 1.00000 2
-ACC 12 360.00000 1.00000 2
-ACC 13 370.00000 0.00000 2
-ACC 14 380.00000 1.00000 2
-ACC 15 390.00000 1.00000 2
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- 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= 111.316406250000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 310.00000 -39.24211
- -39.43016 27.98494 -47.40913 -31.59799 0.00000 0.00000
- -3.19939 11.69099 -6.18331 0.00000 -32.86392 85.25792
- 4.76914 2.84134 0.00000 -33.15652 14.59360 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 250.00000 -65.59230
- -41.86304 53.26537 -106.31719 -79.30779 0.00000 0.00000
- -7.90163 19.17148 -4.30680 0.00000 -32.00657 74.27941
- 8.41001 0.60678 0.00000 -14.64087 8.08146 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 280.00000 -49.69058
- -41.42689 45.20250 -94.38876 -70.60143 0.00000 0.00000
- -2.78132 18.68136 0.14037 0.00000 -32.18680 63.00085
- 9.20751 -2.71424 0.00000 15.86188 15.46655 0.00000
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- 4 260.00000 -59.66430
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- 9.03949 -0.45385 0.00000 18.13918 14.70931 0.00000
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- 6.01354 3.42487 2.44538 0.00000 -26.86842 130.89486
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- 13 350.00000 -27.39640
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- 15 400.00000 -13.49620
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- 7.37756 3.07752 4.02718 0.00000 -22.00708 83.67112
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- 16 380.00000 3.64522
- -28.16321 17.88617 -18.90892 -10.91707 0.00000 0.00000
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- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 2
- i 2 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 0.66667 3
-ACC 2 260.00000 0.66667 3
-ACC 3 270.00000 1.00000 3
-ACC 4 280.00000 0.66667 3
-ACC 5 290.00000 1.00000 3
-ACC 6 300.00000 0.66667 3
-ACC 7 310.00000 1.00000 3
-ACC 8 320.00000 0.00000 3
-ACC 9 330.00000 0.66667 3
-ACC 10 340.00000 0.66667 3
-ACC 11 350.00000 1.00000 3
-ACC 12 360.00000 1.00000 3
-ACC 13 370.00000 0.00000 3
-ACC 14 380.00000 1.00000 3
-ACC 15 390.00000 1.00000 3
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- 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= 148.046875000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- REMD exchange temp,ene
- 1 320.00000 -33.32207
- -43.78033 36.24307 -61.80857 -45.04384 0.00000 0.00000
- 1.29290 14.40348 -0.70201 0.00000 -26.58513 70.66385
- 6.24324 -0.53137 0.00000 -30.35816 16.40366 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 260.00000 -60.28110
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- -0.93210 17.59150 -5.01886 0.00000 -30.22021 89.09698
- 8.75113 0.05498 0.00000 -14.40434 11.93969 0.00000
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- 12.02585 -1.82099 0.00000 6.26081 10.20899 0.00000
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- 11 370.00000 -16.29611
- -37.98408 24.92962 -37.10986 -22.12604 0.00000 0.00000
- 5.55178 9.39783 2.64289 0.00000 -26.02877 59.45596
- 6.49546 -0.59710 0.00000 -22.44724 22.82502 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 360.00000 -8.34890
- -28.24829 19.16684 -22.88570 -14.51931 0.00000 0.00000
- 6.45801 5.84816 2.23918 0.00000 -26.84159 112.21634
- 4.95674 0.29825 0.00000 -25.24437 14.70455 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 340.00000 -20.74267
- -36.02456 25.02826 -36.09360 -23.94926 0.00000 0.00000
- -0.67315 7.64965 -1.06001 0.00000 -33.40257 94.11565
- 7.75705 0.16025 0.00000 -29.38466 21.09135 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 380.00000 -13.35805
- -30.83822 25.40645 -37.60224 -24.23862 0.00000 0.00000
- 1.94550 9.30819 1.26901 0.00000 -21.98505 76.86640
- 4.64099 -1.77883 0.00000 -32.91453 15.19330 0.00000
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- 15 390.00000 -10.57066
- -30.78995 21.11210 -26.22946 -14.99758 0.00000 0.00000
- 3.54625 8.26257 3.60538 0.00000 -24.94586 104.10098
- 3.41418 0.34044 0.00000 -28.13352 14.20081 0.00000
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- 16 400.00000 4.67315
- -24.88181 13.51934 -9.02630 -4.36188 0.00000 0.00000
- 13.53701 4.50214 3.13020 0.00000 -19.96293 108.47750
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- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- i 10 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 0.50000 4
-ACC 2 260.00000 0.75000 4
-ACC 3 270.00000 0.75000 4
-ACC 4 280.00000 0.75000 4
-ACC 5 290.00000 0.75000 4
-ACC 6 300.00000 0.75000 4
-ACC 7 310.00000 1.00000 4
-ACC 8 320.00000 0.00000 4
-ACC 9 330.00000 0.75000 4
-ACC 10 340.00000 0.50000 4
-ACC 11 350.00000 1.00000 4
-ACC 12 360.00000 1.00000 4
-ACC 13 370.00000 0.25000 4
-ACC 14 380.00000 1.00000 4
-ACC 15 390.00000 1.00000 4
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- 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= 184.902343750000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 310.00000 -22.95287
- -37.84036 31.11192 -56.04894 -40.93099 0.00000 0.00000
- 4.43499 14.22469 0.30094 0.00000 -32.32954 66.71617
- 9.42706 -1.77200 0.00000 -34.12508 24.66176 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 270.00000 -60.40464
- -40.45816 49.92260 -106.34886 -78.79906 0.00000 0.00000
- -7.29181 19.52764 -2.12792 0.00000 -33.85381 73.50910
- 9.34126 -0.05628 0.00000 2.52665 8.90691 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 260.00000 -49.59287
- -43.62665 53.78242 -111.96135 -83.56831 0.00000 0.00000
- -0.28055 20.63014 -3.95672 0.00000 -27.58141 60.46984
- 9.07713 -1.66288 0.00000 23.38277 21.17032 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 250.00000 -59.91067
- -43.59519 63.92255 -134.40879 -98.46938 0.00000 0.00000
- -7.29141 19.55003 -8.77481 0.00000 -19.52444 73.89718
- 8.36062 1.05986 0.00000 41.31443 14.23143 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 320.00000 -26.92779
- -34.99024 33.78621 -57.85594 -37.60531 0.00000 0.00000
- -5.09147 12.12786 -3.55265 0.00000 -30.24517 94.52995
- 5.44977 0.92001 0.00000 -25.25128 14.55689 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 300.00000 -40.46581
- -43.32357 42.74727 -80.55608 -60.72142 0.00000 0.00000
- 0.95775 17.17315 -2.01612 0.00000 -33.87851 85.10705
- 8.70482 0.07530 0.00000 -20.49048 15.58294 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 290.00000 -45.64814
- -42.93956 32.58962 -55.72545 -36.67552 0.00000 0.00000
- 4.02899 11.42389 -2.67572 0.00000 -33.76195 64.04015
- 6.12643 2.43149 0.00000 -27.47976 13.87960 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 8 280.00000 -48.94857
- -44.67611 47.97446 -91.67703 -66.74920 0.00000 0.00000
- -2.88460 18.71016 -4.41357 0.00000 -33.65829 93.46131
- 7.63654 -0.14951 0.00000 -8.17336 13.99605 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 340.00000 -24.20072
- -42.34942 27.61121 -41.44962 -29.73056 0.00000 0.00000
- 2.43399 9.90477 1.73588 0.00000 -29.15541 90.04918
- 6.54119 -0.34608 0.00000 -30.25547 21.27056 0.00000
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- 10 400.00000 -5.00110
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- 10.20192 2.50576 5.74364 0.00000 -21.25952 97.99785
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- 11 360.00000 -19.76051
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- 1.15473 4.60011 3.63612 0.00000 -24.74180 86.07590
- 5.13682 -1.12147 0.00000 -26.33678 12.00541 0.00000
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- 12 350.00000 -23.53171
- -36.84224 25.97535 -36.22958 -22.84578 0.00000 0.00000
- 1.87174 8.74918 0.25154 0.00000 -26.92866 69.93576
- 3.74620 -0.62302 0.00000 -32.84098 20.01648 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 330.00000 -19.08322
- -34.63109 22.02880 -25.94498 -15.81873 0.00000 0.00000
- 4.34688 6.05709 1.64904 0.00000 -23.62877 60.44533
- 5.11610 -2.55393 0.00000 -31.98614 19.82215 0.00000
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- 14 370.00000 -22.48789
- -36.82832 21.03139 -21.20493 -12.84048 0.00000 0.00000
- 1.62628 5.65011 3.39300 0.00000 -27.85725 69.75333
- 3.24569 -0.84488 0.00000 -28.93421 20.82531 0.00000
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- 15 380.00000 -13.07844
- -33.35002 21.76398 -28.79411 -17.82894 0.00000 0.00000
- 5.62967 7.15664 2.79481 0.00000 -23.15512 69.81190
- 4.13867 -1.06239 0.00000 -23.79723 20.91093 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 390.00000 5.04340
- -21.53189 14.65297 -10.94897 -6.26161 0.00000 0.00000
- 12.64140 4.48583 4.17256 0.00000 -15.11365 67.69753
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- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- i 13 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 0.40000 5
-ACC 2 260.00000 0.80000 5
-ACC 3 270.00000 0.60000 5
-ACC 4 280.00000 0.60000 5
-ACC 5 290.00000 0.80000 5
-ACC 6 300.00000 0.60000 5
-ACC 7 310.00000 1.00000 5
-ACC 8 320.00000 0.00000 5
-ACC 9 330.00000 0.80000 5
-ACC 10 340.00000 0.60000 5
-ACC 11 350.00000 1.00000 5
-ACC 12 360.00000 1.00000 5
-ACC 13 370.00000 0.40000 5
-ACC 14 380.00000 1.00000 5
-ACC 15 390.00000 0.80000 5
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- 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= 223.453125000000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 7.812500000000000E-003
- REMD exchange temp,ene
- 1 320.00000 -29.48477
- -36.52666 31.94333 -61.22262 -44.09779 0.00000 0.00000
- 2.37741 14.11744 -3.80325 0.00000 -31.72708 80.83570
- 7.01537 0.19329 0.00000 -27.05699 19.91128 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 260.00000 -54.26223
- -46.96860 50.10074 -98.25793 -72.75355 0.00000 0.00000
- -4.58176 18.28506 -6.08678 0.00000 -29.85893 81.37371
- 8.58771 0.84902 0.00000 -34.39823 19.73499 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 270.00000 -52.97749
- -46.10165 42.04555 -79.17813 -57.65507 0.00000 0.00000
- 0.21906 16.35009 -2.98889 0.00000 -29.56936 65.00011
- 7.35726 -0.82398 0.00000 -25.26260 15.49073 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 250.00000 -56.91604
- -49.45542 59.41398 -117.78642 -85.80870 0.00000 0.00000
- -5.15665 20.44757 -1.23662 0.00000 -32.83238 82.25546
- 8.97273 0.43862 0.00000 21.99849 18.78316 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 310.00000 -30.31740
- -40.42527 25.86496 -36.16179 -24.93121 0.00000 0.00000
- 0.49238 9.31588 -0.82691 0.00000 -30.78222 70.50821
- 3.19817 0.40274 0.00000 -31.65778 24.22747 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 290.00000 -32.02804
- -35.90065 36.98446 -73.56563 -53.48945 0.00000 0.00000
- -1.34140 16.44279 -4.98472 0.00000 -31.29515 91.18206
- 5.85931 1.12318 0.00000 -26.71063 20.79180 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 300.00000 -26.29053
- -31.76069 24.60316 -39.66943 -25.53503 0.00000 0.00000
- 2.22108 9.04003 -1.18656 0.00000 -28.92052 82.06419
- 6.98241 -0.17639 0.00000 -25.90128 10.93265 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 8 280.00000 -46.99474
- -39.87279 43.21948 -87.50633 -65.85565 0.00000 0.00000
- -0.79862 17.33690 -0.92139 0.00000 -33.93619 102.97589
- 9.43469 -2.08056 0.00000 -3.49661 10.82034 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 330.00000 -27.60859
- -40.35113 22.53113 -26.67770 -18.09045 0.00000 0.00000
- 5.99092 7.71043 4.25260 0.00000 -27.22312 79.54487
- 5.23779 -1.99884 0.00000 -32.78154 15.55739 0.00000
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- 11 350.00000 -35.26255
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- 1.14271 8.98484 0.11531 0.00000 -24.53130 63.26367
- 4.83295 -1.45856 0.00000 -27.56324 12.52383 0.00000
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- 12 340.00000 -17.29825
- -34.83266 22.64181 -23.25224 -14.77692 0.00000 0.00000
- 7.81488 6.20572 5.32749 0.00000 -21.68140 80.77137
- 2.16072 -0.96321 0.00000 -31.59187 13.81993 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 390.00000 -13.28680
- -32.79510 16.64566 -11.69613 -7.60199 0.00000 0.00000
- 5.23489 2.95949 5.61024 0.00000 -23.42163 82.53349
- 2.88590 1.81088 0.00000 -22.66147 16.64952 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 360.00000 -13.30640
- -36.29057 23.26581 -20.93494 -11.50562 0.00000 0.00000
- 10.26055 2.03859 7.91089 0.00000 -22.19198 96.95821
- 2.46786 -1.99204 0.00000 -26.98316 18.45157 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 370.00000 -16.11788
- -31.70443 22.83022 -30.00856 -18.03166 0.00000 0.00000
- 0.36895 8.52664 3.15549 0.00000 -28.20804 67.50380
- 4.26876 0.12271 0.00000 -25.11169 18.36307 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 380.00000 12.80397
- -23.92715 15.24858 -13.82821 -8.82677 0.00000 0.00000
- 6.26276 3.99388 3.71615 0.00000 -19.23178 119.92317
- 3.50524 0.82055 0.00000 -23.22241 22.92043 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 4 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 12 nupa(0,i) 1
- i 13 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 0.50000 6
-ACC 2 260.00000 0.66667 6
-ACC 3 270.00000 0.66667 6
-ACC 4 280.00000 0.50000 6
-ACC 5 290.00000 0.66667 6
-ACC 6 300.00000 0.66667 6
-ACC 7 310.00000 1.00000 6
-ACC 8 320.00000 0.16667 6
-ACC 9 330.00000 0.66667 6
-ACC 10 340.00000 0.66667 6
-ACC 11 350.00000 1.00000 6
-ACC 12 360.00000 1.00000 6
-ACC 13 370.00000 0.50000 6
-ACC 14 380.00000 0.83333 6
-ACC 15 390.00000 0.83333 6
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
- 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= 260.054687500000 0.000000000000000E+000
- REMD writing rst time= 7.812500000000000E-003
- REMD writing traj time= 0.000000000000000E+000
- REMD exchange temp,ene
- 1 310.00000 -33.42278
- -34.57132 26.29596 -47.10517 -32.72607 0.00000 0.00000
- 1.12648 11.54213 0.50164 0.00000 -29.68884 69.60084
- 5.28274 -1.97676 0.00000 -30.09344 17.03038 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 250.00000 -74.27546
- -49.80754 59.43776 -119.78657 -87.61707 0.00000 0.00000
- -5.63912 20.72624 -1.63075 0.00000 -29.85917 64.67974
- 8.67067 -1.15766 0.00000 5.93085 9.40441 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 280.00000 -46.71745
- -38.95490 44.65580 -95.36729 -70.31765 0.00000 0.00000
- -1.04239 19.33641 -5.25992 0.00000 -31.07810 69.56752
- 7.85250 -0.49196 0.00000 -3.03226 17.93464 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 260.00000 -66.05960
- -48.36138 52.78668 -100.21203 -73.03212 0.00000 0.00000
- -7.13729 15.66837 -5.20348 0.00000 -33.53070 78.97032
- 8.53241 2.84413 0.00000 -24.78521 12.08537 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 300.00000 -39.70552
- -39.67331 43.34528 -94.76953 -65.31982 0.00000 0.00000
- 3.65237 20.05990 -2.65829 0.00000 -31.85232 68.81058
- 9.97967 0.35624 0.00000 -2.31222 13.01675 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 290.00000 -36.10482
- -35.75961 40.46675 -83.78131 -60.57093 0.00000 0.00000
- -2.35531 18.14423 -5.50392 0.00000 -33.31695 79.94796
- 7.16690 0.87259 0.00000 -24.66167 20.88140 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 330.00000 -32.43657
- -37.08832 25.80384 -42.05626 -27.74655 0.00000 0.00000
- 1.22560 9.39085 -3.44986 0.00000 -30.15427 103.92556
- 5.01838 1.29175 0.00000 -23.63020 11.27907 0.00000
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- 8 270.00000 -50.79075
- -41.92464 46.83160 -91.27008 -65.81932 0.00000 0.00000
- 0.17358 18.29421 -3.58093 0.00000 -31.60855 92.51940
- 8.80380 -1.80346 0.00000 -1.14053 8.39387 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 320.00000 -23.12542
- -36.95548 26.66483 -42.70125 -29.70161 0.00000 0.00000
- 6.46954 10.83705 -0.85992 0.00000 -29.87348 79.41444
- 5.91670 -0.69749 0.00000 -32.53428 22.09491 0.00000
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- 10 390.00000 -10.39076
- -28.39206 22.10234 -33.19604 -21.66665 0.00000 0.00000
- 7.05022 7.88183 3.37652 0.00000 -26.11627 87.31457
- 3.93672 -1.73189 0.00000 -13.50664 18.91706 0.00000
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- 11 340.00000 -22.84966
- -31.51291 14.84070 -12.75079 -7.64553 0.00000 0.00000
- 12.80574 3.02796 6.15698 0.00000 -21.47899 78.45195
- 1.09186 -1.76796 0.00000 -21.74482 12.44027 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 380.00000 -8.96085
- -35.11268 23.57802 -29.49570 -18.08907 0.00000 0.00000
- 2.83624 8.89263 5.33577 0.00000 -23.65664 88.23637
- 3.81455 -1.28464 0.00000 -32.00640 21.66806 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 400.00000 -1.00690
- -25.94394 14.13956 -13.32407 -8.87029 0.00000 0.00000
- 7.66559 5.51912 4.75844 0.00000 -19.42506 99.79172
- 3.45274 -0.82167 0.00000 -22.75130 16.73616 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 350.00000 -39.26803
- -39.44177 25.28443 -36.84983 -25.94241 0.00000 0.00000
- 0.31541 9.38087 -1.34761 0.00000 -32.79726 78.89528
- 5.26760 0.34628 0.00000 -30.55142 11.35798 0.00000
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- 15 360.00000 -9.26880
- -31.60158 22.30394 -21.54931 -13.30926 0.00000 0.00000
- 10.91911 5.20782 2.72838 0.00000 -22.86735 90.76368
- 2.53001 -2.97362 0.00000 -25.43123 19.30030 0.00000
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- 16 370.00000 -8.47838
- -30.03360 22.49718 -25.67648 -17.20331 0.00000 0.00000
- 2.96407 5.44771 3.36558 0.00000 -24.02249 70.92442
- 2.98779 -0.58449 0.00000 -28.78093 22.83226 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 2
- i 2 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 8 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 9 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- i 11 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 0.57143 7
-ACC 2 260.00000 0.57143 7
-ACC 3 270.00000 0.71429 7
-ACC 4 280.00000 0.57143 7
-ACC 5 290.00000 0.71429 7
-ACC 6 300.00000 0.57143 7
-ACC 7 310.00000 0.85714 7
-ACC 8 320.00000 0.28571 7
-ACC 9 330.00000 0.57143 7
-ACC 10 340.00000 0.71429 7
-ACC 11 350.00000 1.00000 7
-ACC 12 360.00000 1.00000 7
-ACC 13 370.00000 0.57143 7
-ACC 14 380.00000 0.85714 7
-ACC 15 390.00000 0.71429 7
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 1.171875000000000E-002
- 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= 296.742187500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 310.00000 -52.49833
- -48.37745 37.82871 -72.00472 -51.61994 0.00000 0.00000
- 0.23493 15.85599 -4.57230 0.00000 -31.74760 78.50573
- 7.57535 0.46560 0.00000 -32.05238 12.55596 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 260.00000 -59.29707
- -43.21135 54.38956 -116.10702 -86.88580 0.00000 0.00000
- -4.96415 19.71426 -0.74174 0.00000 -31.38887 77.87775
- 9.67441 -0.43111 0.00000 8.16927 14.65551 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 270.00000 -53.76897
- -42.97449 49.55885 -97.72094 -73.16096 0.00000 0.00000
- 0.06991 18.89783 -2.49466 0.00000 -31.82942 66.23884
- 9.09660 -1.86758 0.00000 -3.57471 13.50118 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 250.00000 -72.68176
- -50.03926 57.81799 -117.05389 -85.04568 0.00000 0.00000
- -6.73722 19.12879 -2.69983 0.00000 -31.01386 75.92890
- 9.65220 -0.40328 0.00000 -5.53452 11.85998 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 290.00000 -60.85591
- -46.62723 51.31358 -97.87794 -73.48270 0.00000 0.00000
- -3.04563 19.43540 -1.13641 0.00000 -33.97005 59.06330
- 9.40994 -2.03072 0.00000 -15.73724 7.86453 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 280.00000 -44.01388
- -41.92842 45.13767 -87.52059 -64.64334 0.00000 0.00000
- -4.31140 16.91594 -6.18912 0.00000 -33.94645 114.35557
- 8.82578 0.45439 0.00000 -33.19245 16.75537 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 320.00000 -24.59315
- -38.62707 31.39710 -43.04382 -29.60695 0.00000 0.00000
- 0.24817 10.27214 -2.42143 0.00000 -28.96968 81.22491
- 5.36197 -0.76295 0.00000 -36.47946 18.49806 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 8 300.00000 -48.43881
- -36.20358 35.98165 -74.98090 -53.94419 0.00000 0.00000
- -2.10876 14.95228 -2.81699 0.00000 -33.57096 74.96337
- 6.97557 0.57105 0.00000 -17.52302 10.24766 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 330.00000 -33.67005
- -43.34011 22.66659 -26.11090 -17.15574 0.00000 0.00000
- 2.29138 6.59472 2.95619 0.00000 -25.47026 78.10955
- 2.30244 -0.86801 0.00000 -31.98059 17.51968 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 380.00000 -24.60232
- -38.21119 26.83512 -43.10627 -29.94735 0.00000 0.00000
- -1.67108 11.64814 -0.21184 0.00000 -30.06568 95.53555
- 6.49576 0.93767 0.00000 -32.40274 14.62056 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 11 390.00000 -7.44293
- -28.52064 17.78334 -15.25472 -9.63419 0.00000 0.00000
- 9.58768 4.48583 5.85964 0.00000 -20.61842 64.38608
- 0.64848 -1.82127 0.00000 -25.27458 22.64652 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 370.00000 -21.33792
- -34.94474 20.06020 -24.11408 -15.93092 0.00000 0.00000
- 4.77495 6.29349 1.66720 0.00000 -31.31490 114.58734
- 4.94942 -0.34134 0.00000 -26.31570 15.96124 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 400.00000 -12.02457
- -31.23190 19.92443 -23.81837 -13.88831 0.00000 0.00000
- 0.25574 3.96865 1.40524 0.00000 -27.80764 67.96686
- 4.63725 1.56873 0.00000 -27.42387 25.15738 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 340.00000 -28.63071
- -40.36935 27.85752 -47.37034 -32.54372 0.00000 0.00000
- 1.99359 11.53253 -0.35031 0.00000 -25.86688 88.17472
- 6.30155 0.11180 0.00000 -24.34726 13.08387 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 350.00000 -14.09970
- -30.14658 14.35396 -10.07312 -6.43248 0.00000 0.00000
- 9.70050 4.03200 4.39393 0.00000 -22.38995 87.48430
- -0.61700 -3.19680 0.00000 -19.30418 22.08478 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 360.00000 -34.13228
- -42.18790 29.06076 -45.14172 -28.25711 0.00000 0.00000
- 0.72960 10.94698 -0.64706 0.00000 -31.89520 64.56453
- 4.76777 -0.49580 0.00000 -30.98457 20.58834 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 2 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 6 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 7 nupa(0,i) 1
- i 11 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 0.50000 8
-ACC 2 260.00000 0.62500 8
-ACC 3 270.00000 0.62500 8
-ACC 4 280.00000 0.62500 8
-ACC 5 290.00000 0.75000 8
-ACC 6 300.00000 0.62500 8
-ACC 7 310.00000 0.75000 8
-ACC 8 320.00000 0.37500 8
-ACC 9 330.00000 0.62500 8
-ACC 10 340.00000 0.75000 8
-ACC 11 350.00000 1.00000 8
-ACC 12 360.00000 1.00000 8
-ACC 13 370.00000 0.62500 8
-ACC 14 380.00000 0.75000 8
-ACC 15 390.00000 0.75000 8
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- 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= 333.421875000000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
- REMD writing traj time= 3.906250000000000E-003
- REMD exchange temp,ene
- 1 300.00000 -39.37142
- -37.70743 35.97951 -64.53458 -46.52604 0.00000 0.00000
- 1.29286 13.74948 -1.17868 0.00000 -33.06338 60.03777
- 9.35550 0.02174 0.00000 -28.83890 10.36921 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 2 270.00000 -59.99407
- -46.51840 56.13368 -111.72828 -84.80752 0.00000 0.00000
- -2.30849 19.62663 -3.53739 0.00000 -32.18469 66.00900
- 10.77934 0.61238 0.00000 -8.83552 11.21615 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 3 260.00000 -60.22198
- -47.14636 55.36500 -115.30851 -87.44252 0.00000 0.00000
- -1.39650 19.16449 -3.32154 0.00000 -26.87632 68.22081
- 8.91515 0.35871 0.00000 27.49956 14.17266 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 4 250.00000 -66.60792
- -47.14550 70.51424 -145.06757 -107.50309 0.00000 0.00000
- -6.86011 19.66899 -2.65886 0.00000 -24.59398 76.78230
- 9.78391 -0.43590 0.00000 40.10315 14.97280 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 5 280.00000 -44.62438
- -43.39274 43.14454 -82.07037 -59.44897 0.00000 0.00000
- -0.89613 17.24032 -4.82265 0.00000 -31.10450 61.26654
- 8.72172 -0.21603 0.00000 -26.10431 18.42467 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 6 310.00000 -36.29501
- -34.08181 33.39759 -61.45942 -44.06265 0.00000 0.00000
- -2.74212 13.86343 -4.63733 0.00000 -33.31958 68.85867
- 6.70004 0.97698 0.00000 -34.12209 14.31384 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 7 380.00000 -30.04251
- -35.83508 28.82301 -41.68265 -26.15827 0.00000 0.00000
- -1.84102 8.63517 -5.30698 0.00000 -30.96290 74.29149
- 5.02413 1.89398 0.00000 -36.59666 12.78514 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 8 290.00000 -37.65409
- -40.97977 38.87837 -75.43905 -55.37660 0.00000 0.00000
- -6.91800 15.80309 -5.00627 0.00000 -31.40494 69.35885
- 10.03633 0.67851 0.00000 -36.91622 20.41196 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 9 320.00000 -35.56073
- -42.58778 39.83165 -75.75042 -51.54869 0.00000 0.00000
- -0.60470 15.52617 1.21130 0.00000 -29.23253 88.89973
- 6.77978 -1.00132 0.00000 -28.40509 15.72459 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 10 370.00000 -24.10867
- -39.33594 26.92437 -40.16423 -26.08765 0.00000 0.00000
- -0.08859 8.98205 0.71417 0.00000 -27.82999 73.88459
- 7.51033 -0.63041 0.00000 -29.13454 17.23255 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 11 400.00000 9.65384
- -16.60610 7.82531 -2.72664 -1.53386 0.00000 0.00000
- 9.66527 2.88500 3.94553 0.00000 -19.16994 84.61275
- 1.87987 -0.77138 0.00000 -10.51505 23.31166 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 12 360.00000 -24.65039
- -34.26701 21.67900 -26.41217 -16.97926 0.00000 0.00000
- 4.93458 6.51143 0.41039 0.00000 -28.98993 81.23595
- 3.44857 0.84510 0.00000 -30.33421 15.58189 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 13 390.00000 -24.27906
- -38.12628 18.94223 -17.51700 -12.19844 0.00000 0.00000
- 11.00079 5.72643 4.51815 0.00000 -22.62970 94.92972
- 1.74748 -2.90717 0.00000 -28.00462 14.74256 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 14 330.00000 -36.31559
- -42.01580 32.38496 -49.41460 -34.72714 0.00000 0.00000
- 2.13074 10.93802 -3.31719 0.00000 -33.07663 84.10453
- 5.59560 0.19097 0.00000 -33.13366 16.51154 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 15 340.00000 -17.09580
- -29.46708 14.80565 -11.12296 -7.72990 0.00000 0.00000
- 10.56236 4.14100 3.15088 0.00000 -24.57611 83.85839
- 0.93299 -2.34285 0.00000 -19.39945 18.09069 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- 16 350.00000 -4.57197
- -22.76420 12.23913 -7.68931 -4.68817 0.00000 0.00000
- 8.84310 3.56951 4.42786 0.00000 -20.37785 97.14405
- -1.10495 -1.85407 0.00000 -16.26399 18.65316 0.00000
- 0.00000 0.00000 0.00000 0.00000 0.00000
- Enter exchnge, remd_m 1 nodes 16
- remd_m(1) 1
- i 4
- i 4 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 3 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 5 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 1 nupa(0,i) 1
- i 15 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
- i 16 nupa(0,i) 1
- NREP 16
-ACC 1 250.00000 0.44444 9
-ACC 2 260.00000 0.66667 9
-ACC 3 270.00000 0.55556 9
-ACC 4 280.00000 0.66667 9
-ACC 5 290.00000 0.66667 9
-ACC 6 300.00000 0.66667 9
-ACC 7 310.00000 0.77778 9
-ACC 8 320.00000 0.44444 9
-ACC 9 330.00000 0.55556 9
-ACC 10 340.00000 0.66667 9
-ACC 11 350.00000 1.00000 9
-ACC 12 360.00000 1.00000 9
-ACC 13 370.00000 0.66667 9
-ACC 14 380.00000 0.77778 9
-ACC 15 390.00000 0.77778 9
- REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- 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: 3.11520E+02
- Stochastic MD setup: 3.90625E-03
- Stochastic MD step setup: 0.00000E+00
- MD steps: 3.70621E+02
-
-
-============================ End of MD calculation ===========================
-CG processor 0 is finishing work.
- Total wall clock time 370.644531250000 sec
projects / unres.git / blobdiff