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lammps/examples/gpu/log.gpu.phosphate.9Jan12.linux.4
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log.gpu.phosphate.9Jan12.linux.4
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LAMMPS (10 Jan 2012)
# 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 2 by 2 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)
2 by 1 by 2 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 = 0.210111
grid = 108 108 108
stencil order = 5
RMS precision = 8.76251e-06
using double precision FFTs
brick FFT buffer size/proc = 427915 314928 84180
Memory usage per processor = 80.0627 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 400.30257 -2381941.5 0 -2366643.7 -449.93522 4242016.4
100 411.69683 -2392428.5 0 -2376695.2 7046.7136 4308883.6
200 401.28395 -2394152.4 0 -2378817.1 3243.2713 4334284.6
Loop time of 62.4573 on 4 procs for 200 steps with 295650 atoms
Pair time (%) = 5.04743 (8.08141)
Kspce time (%) = 35.3904 (56.6633)
Neigh time (%) = 0.00620693 (0.00993788)
Comm time (%) = 0.473388 (0.757939)
Outpt time (%) = 0.000503302 (0.000805833)
Other time (%) = 21.5394 (34.4866)
FFT time (% of Kspce) = 22.1085 (62.4703)
FFT Gflps 3d (1d only) = 3.20138 11.8522
Nlocal: 73912.5 ave 74223 max 73638 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost: 105257 ave 105797 max 104698 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 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
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