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lammps/examples/gpu/log.gpu.phosphate.18Feb13.linux.4
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log.gpu.phosphate.18Feb13.linux.4
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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 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 (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 = 427915 314928
Memory usage per processor = 80.0769 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 400.30257 -2381941.6 0 -2366643.8 -449.971 4242016.4
100 411.6968 -2392428.5 0 -2376695.3 7046.6956 4308883.5
200 401.28397 -2394152.5 0 -2378817.2 3243.2753 4334284.4
Loop time of 64.6184 on 4 procs for 200 steps with 295650 atoms
Pair time (%) = 5.24801 (8.12154)
Kspce time (%) = 42.7106 (66.0967)
Neigh time (%) = 0.00641513 (0.00992772)
Comm time (%) = 0.553393 (0.856402)
Outpt time (%) = 0.000457346 (0.000707766)
Other time (%) = 16.0995 (24.9147)
FFT time (% of Kspce) = 22.695 (53.1367)
FFT Gflps 3d (1d only) = 3.11864 11.5832
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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