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lammps/bench-nsf/lj/log.lj-gpu-longhorn
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LAMMPS (19 Nov 2010-ICMS)
# 3d Lennard-Jones melt using lj/cut/gpu
units lj
atom_style atomic
newton off
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)
2 by 4 by 4 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/gpu 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.2 bin
neigh_modify delay 0 every 20 check no
fix 0 all gpu force/neigh 0 1 1.0
fix 1 all nve
timestep 0.003
thermo_style custom step pe temp evdwl spcpu
thermo 500
run 10000
Memory usage per processor = 14.0038 Mbytes
Step PotEng Temp E_vdwl S/CPU
0 -6.7733678 1.44 -6.7733678 0
500 -5.7453154 0.74860447 -5.7453154 187.7514
1000 -5.70601 0.72300935 -5.70601 186.3682
1500 -5.6811283 0.70706092 -5.6811283 197.00754
2000 -5.6711942 0.70071858 -5.6711942 190.52554
2500 -5.6681642 0.69881444 -5.6681642 192.57575
3000 -5.6675354 0.69842234 -5.6675354 194.74984
3500 -5.6669431 0.69799132 -5.6669431 191.39768
4000 -5.6669985 0.69800011 -5.6669985 196.44876
4500 -5.6673107 0.6982275 -5.6673107 191.34888
5000 -5.6672505 0.69816036 -5.6672505 196.7202
5500 -5.6678848 0.6985895 -5.6678848 191.51461
6000 -5.6670203 0.69799738 -5.6670203 190.1565
6500 -5.6660676 0.69735805 -5.6660676 197.44718
7000 -5.6674361 0.69824807 -5.6674361 190.12723
7500 -5.6673736 0.69820002 -5.6673736 198.03172
8000 -5.6671935 0.69809259 -5.6671935 189.84885
8500 -5.6675302 0.69829329 -5.6675302 192.96987
9000 -5.6671955 0.698055 -5.6671955 194.94849
9500 -5.66654 0.69760446 -5.66654 191.08446
10000 -5.6680811 0.69863584 -5.6680811 196.44992
Loop time of 51.8628 on 32 procs for 10000 steps with 1149984 atoms
Pair time (%) = 31.5587 (60.8503)
Neigh time (%) = 0.000282146 (0.000544024)
Comm time (%) = 13.6159 (26.2537)
Outpt time (%) = 0.0442037 (0.0852319)
Other time (%) = 6.64375 (12.8102)
Nlocal: 35937 ave 36028 max 35861 min
Histogram: 1 5 7 3 1 2 6 4 1 2
Nghost: 20357.1 ave 20424 max 20278 min
Histogram: 2 2 2 5 4 2 4 6 1 4
Neighs: 0 ave 0 max 0 min
Histogram: 32 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 500
Dangerous builds = 0
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