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lammps/test/eam_hyb.gpu.log
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eam_hyb.gpu.log
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LAMMPS (7 Jan 2012)
using 4 OpenMP thread(s) per MPI task
# bulk Cu lattice
newton off
package gpu force 0 0 1
variable x index 1
variable y index 1
variable z index 1
variable xx equal 2*$x
variable xx equal 2*1
variable yy equal 2*$y
variable yy equal 2*1
variable zz equal 2*$z
variable zz equal 2*1
units metal
atom_style atomic
lattice fcc 5
Lattice spacing in x,y,z = 5 5 5
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 2 0 ${yy} 0 ${zz}
region box block 0 2 0 2 0 ${zz}
region box block 0 2 0 2 0 2
create_box 2 box
Created orthogonal box = (0 0 0) to (10 10 10)
1 by 1 by 3 MPI processor grid
create_atoms 1 box
Created 32 atoms
set group all type/fraction 2 0.5 95392
17 settings made for type/fraction
mass 2 12
pair_style hybrid eam/gpu lj/cut 11
pair_coeff 1 1 eam/gpu Cu_u3.eam
pair_coeff 1 2 lj/cut 0 3.2
pair_coeff 2 2 lj/cut 0 3.2
velocity all create 1600.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
timestep 0.005
thermo 50
run 200
Memory usage per processor = 5.57605 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -13.096892 0 -6.6855891 -30676.7
50 4444.8256 -24.517163 0 -6.7064603 -3129.5929
100 4174.7086 -23.411426 0 -6.6830992 14478.293
150 4311.6145 -24.008583 0 -6.7316654 -2216.846
200 5181.5274 -27.459862 0 -6.6971481 16275.428
Loop time of 0.152138 on 12 procs (3 MPI x 4 OpenMP) for 200 steps with 32 atoms
Pair time (%) = 0.127051 (83.5104)
Neigh time (%) = 0.00552543 (3.63185)
Comm time (%) = 0.0160161 (10.5273)
Outpt time (%) = 0.000355164 (0.233449)
Other time (%) = 0.00319028 (2.09696)
Nlocal: 10.6667 ave 15 max 8 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Nghost: 1030 ave 1092 max 964 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Neighs: 1928.33 ave 2517 max 1615 min
Histogram: 2 0 0 0 0 0 0 0 0 1
FullNghs: 1978 ave 2605 max 1643 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Total # of neighbors = 5934
Ave neighs/atom = 185.438
Neighbor list builds = 40
Dangerous builds = 40
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