forked from lijiext/lammps
84 lines
2.5 KiB
Groff
84 lines
2.5 KiB
Groff
LAMMPS (15 Feb 2016)
|
|
# bulk Cu lattice
|
|
|
|
variable x index 1
|
|
variable y index 1
|
|
variable z index 1
|
|
|
|
variable xx equal 20*$x
|
|
variable xx equal 20*1
|
|
variable yy equal 20*$y
|
|
variable yy equal 20*1
|
|
variable zz equal 20*$z
|
|
variable zz equal 20*1
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
lattice fcc 3.615
|
|
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
region box block 0 20 0 ${yy} 0 ${zz}
|
|
region box block 0 20 0 20 0 ${zz}
|
|
region box block 0 20 0 20 0 20
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 32000 atoms
|
|
|
|
pair_style eam
|
|
pair_coeff 1 1 Cu_u3.eam
|
|
Reading potential file Cu_u3.eam with DATE: 2007-06-11
|
|
|
|
velocity all create 1600.0 376847 loop geom
|
|
|
|
neighbor 1.0 bin
|
|
neigh_modify every 1 delay 5 check yes
|
|
|
|
fix 1 all nve
|
|
|
|
timestep 0.005
|
|
thermo 50
|
|
|
|
run 100
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 1 steps, delay 5 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 5.95
|
|
ghost atom cutoff = 5.95
|
|
binsize = 2.975 -> bins = 25 25 25
|
|
Memory usage per processor = 10.2238 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1600 -113280 0 -106662.09 18703.573
|
|
50 781.69049 -109873.35 0 -106640.13 52273.088
|
|
100 801.832 -109957.3 0 -106640.77 51322.821
|
|
Loop time of 5.90097 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Performance: 7.321 ns/day, 3.278 hours/ns, 16.946 timesteps/s
|
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 5.2121 | 5.2121 | 5.2121 | 0.0 | 88.33
|
|
Neigh | 0.58212 | 0.58212 | 0.58212 | 0.0 | 9.86
|
|
Comm | 0.030392 | 0.030392 | 0.030392 | 0.0 | 0.52
|
|
Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00
|
|
Modify | 0.060871 | 0.060871 | 0.060871 | 0.0 | 1.03
|
|
Other | | 0.01527 | | | 0.26
|
|
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 19909 ave 19909 max 19909 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1207784
|
|
Ave neighs/atom = 37.7433
|
|
Neighbor list builds = 13
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:06
|