81 lines
2.8 KiB
Groff
81 lines
2.8 KiB
Groff
LAMMPS (9 Oct 2020)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# bulk CdTe via BOP
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
|
|
Lattice spacing in x,y,z = 6.8288400 6.8288400 6.8288400
|
|
region box block 0 20 0 20 0 10
|
|
create_box 2 box
|
|
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (136.57680 136.57680 68.288400)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
|
|
Created 32000 atoms
|
|
create_atoms CPU = 0.002 seconds
|
|
|
|
pair_style bop
|
|
pair_coeff * * CdTe.bop.table Cd Te
|
|
Reading bop potential file CdTe.bop.table with DATE: 2012-06-25
|
|
mass 1 112.4
|
|
mass 2 127.6
|
|
|
|
comm_modify cutoff 14.7
|
|
|
|
velocity all create 1000.0 376847 loop geom
|
|
|
|
neighbor 0.1 bin
|
|
neigh_modify delay 5 every 1
|
|
|
|
fix 1 all nve
|
|
|
|
timestep 0.001
|
|
|
|
run 100
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 5 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 5
|
|
ghost atom cutoff = 14.7
|
|
binsize = 2.5, bins = 55 55 28
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair bop, perpetual
|
|
attributes: full, newton on, ghost
|
|
pair build: full/bin/ghost
|
|
stencil: full/ghost/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 19.39 | 19.39 | 19.39 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1000 -69539.487 0 -65403.292 3473.2595
|
|
100 572.16481 -67769.936 0 -65403.35 1838.6993
|
|
Loop time of 36.0284 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Performance: 0.240 ns/day, 100.079 hours/ns, 2.776 timesteps/s
|
|
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 35.306 | 35.306 | 35.306 | 0.0 | 97.99
|
|
Neigh | 0.66375 | 0.66375 | 0.66375 | 0.0 | 1.84
|
|
Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 0.08
|
|
Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00
|
|
Modify | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.06
|
|
Other | | 0.008374 | | | 0.02
|
|
|
|
Nlocal: 32000.0 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 35071.0 ave 35071 max 35071 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0.00000 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 141288.0 ave 141288 max 141288 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 141288
|
|
Ave neighs/atom = 4.4152500
|
|
Neighbor list builds = 14
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:36
|