73 lines
2.0 KiB
Plaintext
73 lines
2.0 KiB
Plaintext
LAMMPS (7 Jan 2012)
|
|
using 4 OpenMP thread(s) per MPI task
|
|
# Cu ring
|
|
|
|
newton off
|
|
|
|
|
|
units metal
|
|
boundary p p p
|
|
|
|
atom_style atomic
|
|
|
|
read_data ring.data
|
|
orthogonal box = (97.4376 97.5604 73.5248) to (857.438 857.56 123.384)
|
|
3 by 1 by 1 MPI processor grid
|
|
15602 atoms
|
|
|
|
mass 1 12.0107
|
|
|
|
pair_style eam
|
|
pair_coeff * * ../potentials/Cu_u3.eam
|
|
pair_modify shift yes
|
|
|
|
group particles type 1
|
|
15602 atoms in group particles
|
|
|
|
velocity particles create 1500 102932
|
|
|
|
fix 1 particles nve
|
|
|
|
neighbor 5.0 bin
|
|
neigh_modify delay 0 every 20 check no
|
|
|
|
thermo 10
|
|
|
|
thermo_style custom step pe etotal temp press
|
|
|
|
timestep 0.001
|
|
|
|
run 100
|
|
Memory usage per processor = 3.16116 Mbytes
|
|
Step PotEng TotEng Temp Press
|
|
0 -44795.244 -41770.363 1500 -203.12047
|
|
10 -44801.673 -41770.368 1503.1856 -196.34591
|
|
20 -44822.257 -41770.384 1513.3847 -182.76359
|
|
30 -44835.804 -41770.392 1520.0991 -161.36869
|
|
40 -44835.719 -41770.379 1520.0627 -135.12342
|
|
50 -44842.826 -41770.375 1523.589 -108.59463
|
|
60 -44867.53 -41770.388 1535.833 -85.641893
|
|
70 -44900.613 -41770.398 1552.2338 -66.97709
|
|
80 -44935.633 -41770.402 1569.598 -52.736713
|
|
90 -44971.459 -41770.408 1587.3601 -42.882732
|
|
100 -45003.971 -41770.409 1603.4824 -37.422025
|
|
Loop time of 2.06241 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 15602 atoms
|
|
|
|
Pair time (%) = 1.53093 (74.2298)
|
|
Neigh time (%) = 0.0746647 (3.62026)
|
|
Comm time (%) = 0.391467 (18.981)
|
|
Outpt time (%) = 0.0520021 (2.52142)
|
|
Other time (%) = 0.013354 (0.647493)
|
|
|
|
Nlocal: 5200.67 ave 8353 max 3620 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 1
|
|
Nghost: 587 ave 921 max 412 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 1
|
|
Neighs: 403155 ave 646535 max 280821 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 1209465
|
|
Ave neighs/atom = 77.5199
|
|
Neighbor list builds = 5
|
|
Dangerous builds = 0
|