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lammps/bench-nsf/lj/log.lj-omp-2m3t-kraken
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LAMMPS (19 Nov 2010-ICMS)
# 3d Lennard-Jones melt using lj/cut/omp
units lj
atom_style atomic
newton on
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 ${len} 0 ${len} 0 ${len}
region box block 0 66.0 0 ${len} 0 ${len}
region box block 0 66.0 0 66.0 0 ${len}
region box block 0 66.0 0 66.0 0 66.0
create_box 1 box
Created orthogonal box = (0 0 0) to (110.853 110.853 110.853)
4 by 4 by 8 processor grid
using 3 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 1149984 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut/omp 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo_style custom step pe temp evdwl spcpu
thermo 500
run 10000
Memory usage per processor = 3.90686 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453037 0.74861096 -5.7453037 133.36711
1000 -5.7057051 0.72284965 -5.7057051 136.91938
1500 -5.6810749 0.7070424 -5.6810749 139.23256
2000 -5.6709243 0.70058336 -5.6709243 138.96524
2500 -5.6665723 0.69780874 -5.6665723 131.63708
3000 -5.6669726 0.69808129 -5.6669726 139.52419
3500 -5.6664475 0.69774323 -5.6664475 133.37359
4000 -5.6664999 0.69777553 -5.6664999 125.61684
4500 -5.6673323 0.69829834 -5.6673323 135.94319
5000 -5.6667871 0.69796981 -5.6667871 138.1541
5500 -5.6665968 0.69782433 -5.6665968 141.91141
6000 -5.6666538 0.69787759 -5.6666538 134.35378
6500 -5.6672353 0.69827831 -5.6672353 138.8549
7000 -5.6676811 0.69854296 -5.6676811 126.16962
7500 -5.6660503 0.69747978 -5.6660503 125.73479
8000 -5.6670768 0.69816692 -5.6670768 132.5451
8500 -5.6657629 0.69726279 -5.6657629 68.14938
9000 -5.6670803 0.69816442 -5.6670803 39.42921
9500 -5.6672371 0.69824136 -5.6672371 40.356728
10000 -5.6666327 0.6978561 -5.6666327 46.070262
Loop time of 102.816 on 384 procs (128 MPI x 3 OpenMP) for 10000 steps with 1149984 atoms
Pair time (%) = 36.0941 (35.1054)
Neigh time (%) = 10.7705 (10.4755)
Comm time (%) = 51.0555 (49.6571)
Outpt time (%) = 0.0593003 (0.0576761)
Other time (%) = 4.83681 (4.70433)
Nlocal: 8984.25 ave 9030 max 8896 min
Histogram: 1 2 3 4 14 18 30 28 18 10
Nghost: 9249.9 ave 9308 max 9172 min
Histogram: 2 4 6 14 21 23 18 19 16 5
Neighs: 336949 ave 341314 max 332692 min
Histogram: 4 7 15 15 19 25 25 12 5 1
Total # of neighbors = 43129425
Ave neighs/atom = 37.5044
Neighbor list builds = 500
Dangerous builds = 0
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