73 lines
2.2 KiB
Plaintext
73 lines
2.2 KiB
Plaintext
LAMMPS (7 Jan 2012)
|
|
using 4 OpenMP thread(s) per MPI task
|
|
package gpu force 0 0 0.8
|
|
newton off
|
|
units lj
|
|
atom_style ellipsoid
|
|
|
|
lattice sc 0.02
|
|
Lattice spacing in x,y,z = 3.68403 3.68403 3.68403
|
|
region box block 0 10 0 10 0 10
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (36.8403 36.8403 36.8403)
|
|
1 by 1 by 3 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 1000 atoms
|
|
|
|
set type 1 mass 1.5
|
|
1000 settings made for mass
|
|
set type 1 shape 1 1 3
|
|
1000 settings made for shape
|
|
set group all quat/random 982381
|
|
1000 settings made for quat/random
|
|
|
|
compute rot all temp/asphere
|
|
group spheroid type 1
|
|
1000 atoms in group spheroid
|
|
variable dof equal count(spheroid)+3
|
|
compute_modify rot extra ${dof}
|
|
compute_modify rot extra 1003
|
|
|
|
velocity all create 2.4 41787 loop geom
|
|
|
|
pair_style gayberne/gpu 1.0 3.0 1.0 7.0
|
|
pair_coeff 1 1 1.0 1.0 1.0 1.0 0.2 1.0 1.0 0.2
|
|
|
|
neighbor 0.8 bin
|
|
|
|
timestep 0.002
|
|
thermo 100
|
|
|
|
fix 1 all npt/asphere temp 2.4 2.4 0.5 iso 0.0 8.0 0.5
|
|
compute_modify 1_temp extra ${dof}
|
|
compute_modify 1_temp extra 1003
|
|
run 400
|
|
Memory usage per processor = 6.48969 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 2.4 -0.016278871 0 3.5801211 0.047117792 50000
|
|
100 3.5053901 -0.077143062 0 5.175684 0.11405457 30357.926
|
|
200 5.0673677 -0.30231261 0 7.2911379 0.45107945 16548.998
|
|
300 6.1161472 -0.48393736 0 8.6811092 1.4244436 9940.2548
|
|
400 7.306155 -0.60475361 0 10.34352 3.44235 6722.3033
|
|
Loop time of 3.38298 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 1000 atoms
|
|
|
|
Pair time (%) = 3.04288 (89.9467)
|
|
Neigh time (%) = 0.097508 (2.88231)
|
|
Comm time (%) = 0.0456512 (1.34944)
|
|
Outpt time (%) = 9.48906e-05 (0.00280494)
|
|
Other time (%) = 0.196848 (5.81877)
|
|
|
|
Nlocal: 333.333 ave 344 max 325 min
|
|
Histogram: 1 0 0 1 0 0 0 0 0 1
|
|
Nghost: 3500 ave 3513 max 3493 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 3 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 97954 ave 102231 max 93980 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 1
|
|
|
|
Total # of neighbors = 293862
|
|
Ave neighs/atom = 293.862
|
|
Neighbor list builds = 39
|
|
Dangerous builds = 38
|