79 lines
2.7 KiB
Groff
79 lines
2.7 KiB
Groff
LAMMPS (9 Oct 2020)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# EIM benchmark
|
|
# if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single
|
|
# crystal can be annealed to the correct NaCl type of NaCl polycrystals
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
read_data data.eim
|
|
Reading data file ...
|
|
orthogonal box = (-0.5 -0.5 -0.5) to (71.580002 143.66000 71.580002)
|
|
1 by 4 by 1 MPI processor grid
|
|
reading atoms ...
|
|
32000 atoms
|
|
reading velocities ...
|
|
32000 velocities
|
|
read_data CPU = 0.023 seconds
|
|
|
|
pair_style eim
|
|
pair_coeff * * Na Cl ffield.eim Na Cl
|
|
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 0 every 1
|
|
|
|
timestep 0.0005
|
|
thermo_style custom step pe pxx pyy pzz temp
|
|
|
|
velocity all create 1400.0 43454 dist gaussian mom yes
|
|
|
|
fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1
|
|
# anneal in much longer run
|
|
#fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
|
|
|
run 100
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 7.906
|
|
ghost atom cutoff = 7.906
|
|
binsize = 3.953, bins = 19 37 19
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair eim, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 7.460 | 7.460 | 7.460 Mbytes
|
|
Step PotEng Pxx Pyy Pzz Temp
|
|
0 -90567.58 -117883.6 -118039.81 -117894.07 1400
|
|
100 -91997.39 -4127.237 -4160.9799 -4169.0581 944.09785
|
|
Loop time of 3.14457 on 4 procs for 100 steps with 32000 atoms
|
|
|
|
Performance: 1.374 ns/day, 17.470 hours/ns, 31.801 timesteps/s
|
|
95.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 2.6017 | 2.6264 | 2.6758 | 1.8 | 83.52
|
|
Neigh | 0.34384 | 0.35308 | 0.36784 | 1.6 | 11.23
|
|
Comm | 0.039635 | 0.099661 | 0.15326 | 15.0 | 3.17
|
|
Output | 6.485e-05 | 9.656e-05 | 0.0001905 | 0.0 | 0.00
|
|
Modify | 0.035666 | 0.055446 | 0.098401 | 10.6 | 1.76
|
|
Other | | 0.009939 | | | 0.32
|
|
|
|
Nlocal: 8000.00 ave 8000 max 8000 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 9460.25 ave 9469 max 9449 min
|
|
Histogram: 1 0 0 0 0 1 0 1 0 1
|
|
Neighs: 395968.0 ave 397233 max 394606 min
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
|
|
|
Total # of neighbors = 1583871
|
|
Ave neighs/atom = 49.495969
|
|
Neighbor list builds = 37
|
|
Dangerous builds = 12
|
|
Total wall time: 0:00:03
|