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lammps/test/morse.fix.log
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morse.fix.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 0.8
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10*$x
variable xx equal 10*1
variable yy equal 10*$y
variable yy equal 10*1
variable zz equal 10*$z
variable zz equal 10*1
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 ${xx} 0 ${yy} 0 ${zz}
region box block 0 10 0 ${yy} 0 ${zz}
region box block 0 10 0 10 0 ${zz}
region box block 0 10 0 10 0 10
create_box 1 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
1 by 1 by 3 MPI processor grid
create_atoms 1 box
Created 4000 atoms
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style morse/gpu 2.5
pair_coeff 1 1 2.5 2.0 1.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
timestep 0.003
thermo 100
run 400
Memory usage per processor = 4.35762 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -31.742119 0 -29.582659 9.6523666
100 0.64007228 -30.749402 0 -29.789533 9.7272799
200 0.6588175 -30.770265 0 -29.782285 9.7200672
300 0.68160152 -30.811971 0 -29.789824 9.7008807
400 0.67456169 -30.809009 0 -29.79742 9.6928431
Loop time of 0.644736 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
Pair time (%) = 0.472134 (73.229)
Neigh time (%) = 0.12246 (18.9939)
Comm time (%) = 0.0381478 (5.91682)
Outpt time (%) = 0.00127029 (0.197026)
Other time (%) = 0.0107237 (1.66327)
Nlocal: 1333.33 ave 1399 max 1297 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost: 3527.33 ave 3630 max 3341 min
Histogram: 1 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 101648 ave 106571 max 98570 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Total # of neighbors = 304944
Ave neighs/atom = 76.236
Neighbor list builds = 20
Dangerous builds = 0
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