forked from lijiext/lammps
648 lines
61 KiB
Groff
648 lines
61 KiB
Groff
LAMMPS (2 Jun 2020)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# 3d EAM surface for local HD
|
|
|
|
# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92
|
|
# hop event on (100) surface is same distance
|
|
# exchange event is 2 atoms moving same distance
|
|
|
|
variable Tequil index 400.0
|
|
variable Vmax index 0.4
|
|
variable qfactor index 0.3
|
|
variable cutbond index 3.2
|
|
variable Dcut index 10.0
|
|
variable cutevent index 1.1
|
|
variable alpha index 200.0
|
|
variable boost index 4000.0
|
|
variable ghostcut index 12.0
|
|
variable steps index 2000
|
|
variable nevent index 100
|
|
variable nx index 2
|
|
variable ny index 2
|
|
variable zoom index 1.8
|
|
variable seed index 3875984
|
|
variable tol index 1.0e-15
|
|
variable add index 50
|
|
|
|
units metal
|
|
atom_style atomic
|
|
atom_modify map array
|
|
boundary p p p
|
|
comm_modify cutoff ${ghostcut}
|
|
comm_modify cutoff 12.0
|
|
|
|
lattice fcc 3.92
|
|
Lattice spacing in x,y,z = 3.92 3.92 3.92
|
|
region box block 0 6 0 6 0 4
|
|
create_box 2 box
|
|
Created orthogonal box = (0.0 0.0 0.0) to (23.52 23.52 15.68)
|
|
2 by 2 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 576 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
mass * 1.0
|
|
|
|
change_box all z final -0.1 5.0 boundary p p f
|
|
orthogonal box = (0.0 0.0 -0.392) to (23.52 23.52 19.6)
|
|
WARNING: Reset image flags for non-periodic boundary (src/domain.cpp:1909)
|
|
|
|
# replicate in xy
|
|
|
|
replicate ${nx} ${ny} 1
|
|
replicate 2 ${ny} 1
|
|
replicate 2 2 1
|
|
orthogonal box = (0.0 0.0 -0.392) to (47.04 47.04 19.6)
|
|
2 by 2 by 1 MPI processor grid
|
|
2304 atoms
|
|
replicate CPU = 0.000324488 secs
|
|
|
|
# add adatoms
|
|
|
|
include adatoms.list.${add}
|
|
include adatoms.list.50
|
|
create_atoms 1 single 5 9 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 4.5 7.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 6 6 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 5 6 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 4.5 1.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 6.5 7.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 10.5 5.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 2.5 1.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 3.5 4.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 0 10 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 11 10 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 6.5 10.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 3.5 5.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 7.5 10.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 1.5 1.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 1.5 6.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 7 2 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 4 0 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 9 0 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 4 9 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 10 7 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 4 4 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 9.5 2.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 1 5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 7 10 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 0 4 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 1 10 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 7.5 6.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 4 10 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 6.5 3.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 3 6 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 8.5 4.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 6.5 0.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 1 4 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 8.5 11.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 3 9 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 2 3 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 6.5 8.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 1 0 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 0.5 10.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 4 11 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 3 5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 0 1 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 2 11 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 2 0 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 7.5 11.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 1 7 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 3.5 10.5 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 0 2 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
create_atoms 1 single 8 4 4
|
|
Created 1 atoms
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
# define frozen substrate and mobile atoms
|
|
|
|
region base block INF INF INF INF 0 1.8
|
|
set region base type 2
|
|
1152 settings made for typegroup base type 2
|
|
1152 atoms in group base
|
|
group mobile type 1
|
|
1202 atoms in group mobile
|
|
|
|
# pair style
|
|
|
|
pair_style eam/alloy
|
|
pair_coeff * * ptvoterlammps.eam Pt Pt
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify every 1 delay 5 check yes
|
|
|
|
fix 1 mobile nve
|
|
fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes
|
|
fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes
|
|
fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes
|
|
fix 2 mobile langevin 400.0 400.0 1.0 3875984 zero yes
|
|
|
|
timestep 0.005
|
|
|
|
compute tmobile mobile temp
|
|
|
|
thermo 100
|
|
thermo_modify temp tmobile
|
|
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486)
|
|
|
|
# thermal equilibration
|
|
|
|
run 1000
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 5 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 6.07583
|
|
ghost atom cutoff = 12
|
|
binsize = 3.03792, bins = 16 16 7
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair eam/alloy, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -13067.188 0 -13067.188 -53763.139
|
|
100 216.49187 -13065.694 0 -13032.085 -24077.115
|
|
200 285.11905 -13057.047 0 -13012.785 -38815.844
|
|
300 321.67264 -13048.005 0 -12998.068 -29296.124
|
|
400 352.90893 -13045.707 0 -12990.92 -34630.884
|
|
500 371.9393 -13041.234 0 -12983.494 -28913.827
|
|
600 379.08135 -13040.06 0 -12981.211 -33399.8
|
|
700 388.73836 -13039.691 0 -12979.343 -29446.954
|
|
800 402.13628 -13040.606 0 -12978.178 -33026.861
|
|
900 389.43806 -13036.884 0 -12976.427 -30328.658
|
|
1000 388.66198 -13037.479 0 -12977.142 -30859.145
|
|
Loop time of 0.572404 on 4 procs for 1000 steps with 2354 atoms
|
|
|
|
Performance: 754.712 ns/day, 0.032 hours/ns, 1747.018 timesteps/s
|
|
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.45189 | 0.4594 | 0.46833 | 0.9 | 80.26
|
|
Neigh | 0.039092 | 0.039772 | 0.040386 | 0.3 | 6.95
|
|
Comm | 0.040249 | 0.051709 | 0.060548 | 3.4 | 9.03
|
|
Output | 0.00014281 | 0.0002625 | 0.00061965 | 0.0 | 0.05
|
|
Modify | 0.017148 | 0.017244 | 0.017364 | 0.1 | 3.01
|
|
Other | | 0.004017 | | | 0.70
|
|
|
|
Nlocal: 588.5 ave 592 max 581 min
|
|
Histogram: 1 0 0 0 0 0 0 1 0 2
|
|
Nghost: 1964 ave 1973 max 1959 min
|
|
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
Neighs: 14148.8 ave 14283 max 13931 min
|
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
|
|
Total # of neighbors = 56595
|
|
Ave neighs/atom = 24.0421
|
|
Neighbor list builds = 91
|
|
Dangerous builds = 0
|
|
reset_timestep 0
|
|
|
|
# pin base so will not move during quenches
|
|
|
|
fix freeze base setforce 0.0 0.0 0.0
|
|
|
|
# event detection
|
|
|
|
compute event all event/displace ${cutevent}
|
|
compute event all event/displace 1.1
|
|
|
|
# hyper/local
|
|
|
|
fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
|
fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
|
fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
|
fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost}
|
|
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost}
|
|
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost}
|
|
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost}
|
|
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0
|
|
|
|
# thermo output
|
|
|
|
thermo_style custom step temp pe f_HL f_HL[*]
|
|
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:709)
|
|
|
|
thermo_modify lost ignore
|
|
thermo_modify temp tmobile
|
|
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486)
|
|
|
|
thermo ${nevent}
|
|
thermo 100
|
|
|
|
# dump
|
|
|
|
region substrate block INF INF INF INF 1.8 3.8
|
|
region adatoms block INF INF INF INF 3.8 INF
|
|
variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
|
|
|
|
dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
|
dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
|
dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
|
|
|
|
# run
|
|
|
|
hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
|
hyper 2000 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
|
hyper 2000 100 HL event min ${tol} ${tol} 1000 1000 dump 1
|
|
hyper 2000 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1
|
|
hyper 2000 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1
|
|
WARNING: Resetting reneighboring criteria during hyper (src/REPLICA/hyper.cpp:131)
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 6.07583
|
|
ghost atom cutoff = 12
|
|
binsize = 3.03792, bins = 16 16 7
|
|
3 neighbor lists, perpetual/occasional/extra = 1 2 0
|
|
(1) pair eam/alloy, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
(2) fix hyper/local, occasional
|
|
attributes: full, newton on, cut 10
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
(3) fix hyper/local, occasional, copy from (1)
|
|
attributes: half, newton on
|
|
pair build: copy
|
|
stencil: none
|
|
bin: none
|
|
Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
0 388.66198 -13037.479 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0 1 0
|
|
68 388.66198 -13101.057 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 1360 0 0 0 1 0
|
|
Loop time of 0.078882 on 4 procs for 68 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
0 388.66198 -13037.479 2.1560986 0 7 0.19075505 0.4 0 0 0 5.9276206 1380.4406 0 0 0 0 3.2725891 0 1e+20 0 0 0 0 0 0 0 0 0 0 10345.213 0
|
|
100 388.08547 -13035.803 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4811.1645 0
|
|
Loop time of 0.0768972 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
100 388.08547 -13035.803 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4811.1645 0
|
|
171 388.08547 -13101.057 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 3.0584795 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 3420 0 0 0 4811.1645 0
|
|
Loop time of 0.0822812 on 4 procs for 71 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
100 388.08547 -13035.803 1.9458309 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4806.677 0
|
|
200 401.00579 -13036.475 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5975.1486 1
|
|
Loop time of 0.0801389 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
200 401.00579 -13036.475 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5975.1486 1
|
|
270 401.00579 -13101.057 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 4.2962963 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 5400 0 0 0 5975.1486 1
|
|
Loop time of 0.0823423 on 4 procs for 70 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
200 401.00579 -13036.475 1.7412451 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5960.9703 1
|
|
300 393.06665 -13036.447 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2438.7867 0
|
|
Loop time of 0.07828 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
300 393.06665 -13036.447 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2438.7867 0
|
|
371 393.06665 -13101.057 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 4.7061995 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 7420 0 0 0 2438.7867 0
|
|
Loop time of 0.0849175 on 4 procs for 71 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
300 393.06665 -13036.447 1.210401 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2432.9129 0
|
|
400 395.31214 -13036.548 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1494.721 0
|
|
Loop time of 0.0789399 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
400 395.31214 -13036.548 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1494.721 0
|
|
472 395.31214 -13101.057 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 4.9597458 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 9440 0 0 0 1494.721 0
|
|
Loop time of 0.0826263 on 4 procs for 72 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
400 395.31214 -13036.548 0.97546459 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1495.2683 0
|
|
500 407.51943 -13034.684 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2846.6451 1
|
|
Loop time of 0.0785343 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
500 407.51943 -13034.684 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2846.6451 1
|
|
570 407.51943 -13101.057 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.0859649 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 11400 0 0 0 2846.6451 1
|
|
Loop time of 0.0831875 on 4 procs for 70 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
500 407.51943 -13034.684 1.5129263 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2845.3486 1
|
|
600 403.68879 -13034.437 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4550.0103 1
|
|
Loop time of 0.0778956 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
600 403.68879 -13034.437 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4550.0103 1
|
|
673 403.68879 -13101.057 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.1753343 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 13460 0 0 0 4550.0103 1
|
|
Loop time of 0.0866084 on 4 procs for 73 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
600 403.68879 -13034.437 1.6118577 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4540.524 1
|
|
700 402.40951 -13034.611 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2433.3681 2
|
|
Loop time of 0.0783963 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
700 402.40951 -13034.611 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2433.3681 2
|
|
773 402.40951 -13101.057 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.221216 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 15460 0 0 0 2433.3681 2
|
|
Loop time of 0.0879632 on 4 procs for 73 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
700 402.40951 -13034.611 0.8145522 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2429.4864 2
|
|
800 404.0219 -13035.35 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3341.5414 0
|
|
Loop time of 0.0830372 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
800 404.0219 -13035.35 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3341.5414 0
|
|
875 404.0219 -13101.057 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.2571429 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 17500 0 0 0 3341.5414 0
|
|
Loop time of 0.106053 on 4 procs for 75 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
800 404.0219 -13035.35 2.0280349 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3339.579 0
|
|
900 399.91074 -13034.973 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 18000 0 0 0 1628.7316 2
|
|
Loop time of 0.0954949 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
900 399.91074 -13034.973 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 18000 0 0 0 1628.7316 2
|
|
976 399.91074 -13102.244 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.272541 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 19520 0 0 0 1628.7316 2
|
|
Loop time of 0.0902783 on 4 procs for 76 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
900 399.91074 -13034.973 0.95307991 3160.9514 5 0.42271366 0.4 0.99267641 0.93909912 1.0481595 5.9292845 1379.4982 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 2.7471779 0 0 0 0 18000 1 1 4 1627.8857 2
|
|
1000 417.82316 -13039.554 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10750.027 0
|
|
Loop time of 0.0780252 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1000 417.82316 -13039.554 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10750.027 0
|
|
1069 417.82316 -13102.244 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.4013096 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 21380 1 1 4 10750.027 0
|
|
Loop time of 0.0806106 on 4 procs for 69 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1000 417.82316 -13039.554 1.4087876 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10700.259 0
|
|
1100 388.96194 -13034.299 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3842.8412 1
|
|
Loop time of 0.078698 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1100 388.96194 -13034.299 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3842.8412 1
|
|
1169 388.96194 -13102.244 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.4559453 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 23380 1 1 4 3842.8412 1
|
|
Loop time of 0.0793428 on 4 procs for 69 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1100 388.96194 -13034.299 1.2536216 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3837.378 1
|
|
1200 416.13133 -13039.115 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2979.741 3
|
|
Loop time of 0.0783656 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1200 416.13133 -13039.115 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2979.741 3
|
|
1273 416.13133 -13102.244 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.470542 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 25460 1 1 4 2979.741 3
|
|
Loop time of 0.0876518 on 4 procs for 73 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1200 416.13133 -13039.115 1.1361057 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2976.9031 3
|
|
1300 410.00168 -13035.264 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3571.3217 2
|
|
Loop time of 0.0806069 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1300 410.00168 -13035.264 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3571.3217 2
|
|
1372 410.00168 -13102.244 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.4737609 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 27440 1 1 4 3571.3217 2
|
|
Loop time of 0.101343 on 4 procs for 72 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1300 410.00168 -13035.264 0.69104928 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3567.5136 2
|
|
1400 423.4606 -13036.225 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2627.7529 0
|
|
Loop time of 0.0779268 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1400 423.4606 -13036.225 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2627.7529 0
|
|
1472 423.4606 -13102.244 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.4898098 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 29440 1 1 4 2627.7529 0
|
|
Loop time of 0.0863118 on 4 procs for 72 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1400 423.4606 -13036.225 1.7031193 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2626.4636 0
|
|
1500 417.42191 -13035.425 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.864 0
|
|
Loop time of 0.078608 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1500 417.42191 -13035.425 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.864 0
|
|
1575 417.42191 -13102.244 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.5314286 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 31500 1 1 4 1469.864 0
|
|
Loop time of 0.0875254 on 4 procs for 75 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1500 417.42191 -13035.425 0.63881053 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.1489 0
|
|
1600 401.08407 -13036.858 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5228.0098 0
|
|
Loop time of 0.0780517 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1600 401.08407 -13036.858 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5228.0098 0
|
|
1667 401.08407 -13102.244 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.6016797 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 33340 1 1 4 5228.0098 0
|
|
Loop time of 0.0795826 on 4 procs for 67 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1600 401.08407 -13036.858 2.3069745 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5216.9826 0
|
|
1700 390.57304 -13035.592 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.12853 0
|
|
Loop time of 0.0782826 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1700 390.57304 -13035.592 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.12853 0
|
|
1769 390.57304 -13102.244 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.5992086 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 35380 1 1 4 400.12853 0
|
|
Loop time of 0.0823042 on 4 procs for 69 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1700 390.57304 -13035.592 0.75783515 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.32271 0
|
|
1800 398.05229 -13039.968 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5377.4056 0
|
|
Loop time of 0.07784 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1800 398.05229 -13039.968 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5377.4056 0
|
|
1870 398.05229 -13102.244 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.6048128 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 37400 1 1 4 5377.4056 0
|
|
Loop time of 0.0836493 on 4 procs for 70 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1800 398.05229 -13039.968 1.4993215 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5369.6279 0
|
|
1900 413.06274 -13039.873 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10818.73 0
|
|
Loop time of 0.0805019 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1900 413.06274 -13039.873 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10818.73 0
|
|
1969 413.06274 -13102.244 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.6267141 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 39380 1 1 4 10818.73 0
|
|
Loop time of 0.0814294 on 4 procs for 69 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
1900 413.06274 -13039.873 1.3825572 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10781.258 0
|
|
2000 399.72382 -13038.217 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.811 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 40000 1 1 4 2622.0819 1
|
|
Loop time of 0.0794099 on 4 procs for 100 steps with 2354 atoms
|
|
|
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28]
|
|
2000 399.72382 -13038.217 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.811 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 40000 1 1 4 2622.0819 1
|
|
2071 399.72382 -13102.244 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.6117817 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 41420 1 1 4 2622.0819 1
|
|
Loop time of 0.0837786 on 4 procs for 71 steps with 2354 atoms
|
|
|
|
Final hyper stats ...
|
|
|
|
Cummulative quantities for fix hyper:
|
|
hyper time = 40000
|
|
time boost factor = 4000
|
|
event timesteps = 1
|
|
# of atoms in events = 1
|
|
Quantities for this hyper run:
|
|
event timesteps = 1
|
|
# of atoms in events = 1
|
|
max length of any bond = 4.04752
|
|
max drift distance of any atom = 2.74718
|
|
fraction of biased bonds with zero bias = 0.108415
|
|
fraction of biased bonds with negative strain = 0.00309757
|
|
Current quantities:
|
|
ave bonds/atom = 5.92928
|
|
Cummulative quantities specific to fix hyper/local:
|
|
# of new bonds formed = 4
|
|
max bonds/atom = 12
|
|
Quantities for this hyper run specific to fix hyper/local:
|
|
ave boost for all bonds/step = 4045
|
|
ave biased bonds/step = 5.811
|
|
ave bias coeff of all bonds = 0.99572
|
|
min bias coeff of any bond = 0.922532
|
|
max bias coeff of any bond = 1.08949
|
|
max dist from my subbox of any non-maxstrain bond ghost atom = 0
|
|
max dist from my box of any bond ghost atom = 0
|
|
count of bond ghost neighbors not found on reneighbor steps = 0
|
|
bias overlaps = 0
|
|
CPU time for bond builds = 0.00247526
|
|
Current quantities specific to fix hyper/local:
|
|
neighbor bonds/bond = 1379.5
|
|
ave boost coeff for all bonds = 0.998588
|
|
|
|
Loop time of 3.52992 on 4 procs for 2000 steps with 2354 atoms
|
|
|
|
Performance: 244.765 ns/day, 0.098 hours/ns, 566.585 timesteps/s
|
|
114.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
Hyper stats:
|
|
Dynamics time (%) = 1.59393 (45.1549)
|
|
Quench time (%) = 1.71979 (48.7203)
|
|
Other time (%) = 0.219256 (6.21136)
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 2.4735 | 2.4914 | 2.5135 | 1.0 | 70.58
|
|
Neigh | 0.11535 | 0.11805 | 0.12056 | 0.7 | 3.34
|
|
Comm | 0.20734 | 0.21636 | 0.22119 | 1.1 | 6.13
|
|
Output | 0.00089145 | 0.0014108 | 0.0029645 | 2.4 | 0.04
|
|
Modify | 0.47314 | 0.48343 | 0.49869 | 1.4 | 13.70
|
|
Other | | 0.2193 | | | 6.21
|
|
|
|
Nlocal: 588.5 ave 607 max 577 min
|
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
Nghost: 1965.75 ave 1977 max 1947 min
|
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
|
Neighs: 13775.8 ave 14221 max 13511 min
|
|
Histogram: 1 1 0 1 0 0 0 0 0 1
|
|
FullNghs: 136920 ave 139934 max 133922 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 547678
|
|
Ave neighs/atom = 232.658
|
|
Neighbor list builds = 193
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:04
|