Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/bench-nsf/lj/log.lj-cpu-3m1t-kraken
4d6eaa7c83feefficient_neuronet

Last Change
Raw File

log.lj-cpu-3m1t-kraken
View Options

LAMMPS (19 Nov 2010-ICMS)
# 3d Lennard-Jones melt using lj/cut
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 8 by 6 processor grid
create_atoms 1 box
Created 1149984 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 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 = 3.3317 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733681 1.44 -6.7733681 0
500 -5.7453038 0.74861098 -5.7453038 22.210702
1000 -5.7056929 0.7228418 -5.7056929 25.280508
1500 -5.6811575 0.70709837 -5.6811575 53.475203
2000 -5.6707474 0.70047018 -5.6707474 91.765178
2500 -5.666697 0.69788636 -5.666697 95.227284
3000 -5.6662842 0.69761054 -5.6662842 90.888682
3500 -5.6675437 0.69849685 -5.6675437 49.18185
4000 -5.6675182 0.69844495 -5.6675182 22.981326
4500 -5.6669269 0.69805928 -5.6669269 22.824657
5000 -5.666392 0.69768968 -5.666392 91.653602
5500 -5.6684695 0.69906216 -5.6684695 92.529293
6000 -5.6673622 0.69835179 -5.6673622 92.297429
6500 -5.6677989 0.69866673 -5.6677989 91.716513
7000 -5.6664494 0.69774534 -5.6664494 90.36738
7500 -5.6664325 0.69776243 -5.6664325 91.290571
8000 -5.6668404 0.69799916 -5.6668404 60.916038
8500 -5.6673713 0.69836403 -5.6673713 31.626207
9000 -5.6664742 0.69777497 -5.6664742 18.797783
9500 -5.6667277 0.69791523 -5.6667277 28.318504
10000 -5.6668771 0.69800979 -5.6668771 39.848017
Loop time of 235.228 on 192 procs for 10000 steps with 1149984 atoms
Pair time (%) = 72.0983 (30.6504)
Neigh time (%) = 7.20102 (3.06129)
Comm time (%) = 152.607 (64.8761)
Outpt time (%) = 0.214072 (0.091006)
Other time (%) = 3.10806 (1.3213)
Nlocal: 5989.5 ave 6040 max 5923 min
Histogram: 2 1 10 14 35 47 42 27 8 6
Nghost: 7182.96 ave 7252 max 7109 min
Histogram: 2 9 9 27 36 48 30 22 6 3
Neighs: 224626 ave 228311 max 220659 min
Histogram: 3 5 16 23 35 44 40 18 6 2
Total # of neighbors = 43128282
Ave neighs/atom = 37.5034
Neighbor list builds = 500
Dangerous builds = 0
c4science · Help