forked from lijiext/lammps
54 lines
1.6 KiB
Groff
54 lines
1.6 KiB
Groff
|
LAMMPS (29 Jun 2012)
|
||
|
|
# 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
|
||
|
|
orthogonal box = (-0.5 -0.5 -0.5) to (71.58 143.66 71.58)
|
||
|
|
1 by 4 by 1 MPI processor grid
|
||
|
|
32000 atoms
|
||
|
|
32000 velocities
|
||
|
|
|
||
|
|
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
|
||
|
|
Memory usage per processor = 4.81914 Mbytes
|
||
|
|
Step PotEng Pxx Pyy Pzz Temp
|
||
|
|
0 -90567.58 -117883.6 -118039.81 -117894.07 1400
|
||
|
|
100 -91997.012 -4104.7052 -4138.276 -4145.8936 944.10136
|
||
|
|
Loop time of 4.64014 on 4 procs for 100 steps with 32000 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 4.00505 (86.3132)
|
||
|
|
Neigh time (%) = 0.510816 (11.0086)
|
||
|
|
Comm time (%) = 0.0515542 (1.11105)
|
||
|
|
Outpt time (%) = 0.000117719 (0.00253697)
|
||
|
|
Other time (%) = 0.0726004 (1.56462)
|
||
|
|
|
||
|
|
Nlocal: 8000 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: 395975 ave 397239 max 394616 min
|
||
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 1583901
|
||
|
|
Ave neighs/atom = 49.4969
|
||
|
|
Neighbor list builds = 37
|
||
|
|
Dangerous builds = 12
|