forked from lijiext/lammps
76 lines
2.1 KiB
Groff
76 lines
2.1 KiB
Groff
LAMMPS (18 Feb 2013)
|
|
# GI-System
|
|
|
|
units metal
|
|
newton off
|
|
package gpu force/neigh 0 1 1
|
|
|
|
atom_style charge
|
|
read_data data.phosphate
|
|
orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799)
|
|
1 by 1 by 1 MPI processor grid
|
|
10950 atoms
|
|
10950 velocities
|
|
|
|
replicate 3 3 3
|
|
orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899)
|
|
1 by 1 by 1 MPI processor grid
|
|
295650 atoms
|
|
|
|
pair_style lj/cut/coul/long/gpu 15.0
|
|
|
|
pair_coeff 1 1 0.0 0.29
|
|
pair_coeff 1 2 0.0 0.29
|
|
pair_coeff 1 3 0.000668 2.5738064
|
|
pair_coeff 2 2 0.0 0.29
|
|
pair_coeff 2 3 0.004251 1.91988674
|
|
pair_coeff 3 3 0.012185 2.91706967
|
|
|
|
kspace_style pppm/gpu 1e-5
|
|
|
|
neighbor 2.0 bin
|
|
|
|
thermo 100
|
|
|
|
timestep 0.001
|
|
|
|
fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
|
|
run 200
|
|
PPPM initialization ...
|
|
G vector (1/distance) = 0.210051
|
|
grid = 108 108 108
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.000178801
|
|
estimated relative force accuracy = 1.24171e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 1520875 1259712
|
|
Memory usage per processor = 266.927 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 400.30257 -2381941.6 0 -2366643.8 -449.97088 4242016.4
|
|
100 411.69681 -2392428.5 0 -2376695.3 7046.6795 4308883.5
|
|
200 401.284 -2394152.5 0 -2378817.2 3243.274 4334284.4
|
|
Loop time of 156.48 on 1 procs for 200 steps with 295650 atoms
|
|
|
|
Pair time (%) = 12.2461 (7.82602)
|
|
Kspce time (%) = 81.8041 (52.2777)
|
|
Neigh time (%) = 0.0129185 (0.00825567)
|
|
Comm time (%) = 0.346706 (0.221566)
|
|
Outpt time (%) = 0.00171018 (0.0010929)
|
|
Other time (%) = 62.0683 (39.6654)
|
|
|
|
FFT time (% of Kspce) = 57.1943 (69.9162)
|
|
FFT Gflps 3d (1d only) = 1.23749 2.95335
|
|
|
|
Nlocal: 295650 ave 295650 max 295650 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 226982 ave 226982 max 226982 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 0
|
|
Ave neighs/atom = 0
|
|
Neighbor list builds = 6
|
|
Dangerous builds = 0
|
|
unfix 1
|