83 lines
2.6 KiB
Groff
83 lines
2.6 KiB
Groff
LAMMPS (9 Nov 2016)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
|
|
units metal
|
|
boundary p p p
|
|
read_data vac.data
|
|
orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
|
|
1 by 2 by 2 MPI processor grid
|
|
reading atoms ...
|
|
31 atoms
|
|
|
|
pair_style agni
|
|
pair_coeff * * Al_prb.agni Al
|
|
Reading potential file Al_prb.agni with DATE: 2016-11-11
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 2 check yes
|
|
|
|
|
|
timestep 0.0005
|
|
velocity all create 1000 12345
|
|
fix 1 all nvt temp 900 900 200
|
|
fix 5 all momentum 1 linear 1 1 1
|
|
|
|
|
|
thermo 100
|
|
thermo_style custom step ke etotal temp
|
|
|
|
# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
|
|
|
|
run 1000
|
|
Neighbor list info ...
|
|
1 neighbor list requests
|
|
update every 1 steps, delay 2 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 8.3
|
|
ghost atom cutoff = 8.3
|
|
binsize = 4.15 -> bins = 2 2 2
|
|
Memory usage per processor = 2.3974 Mbytes
|
|
Step KinEng TotEng Temp
|
|
0 3.8778044 3.8778044 1000
|
|
100 2.8126642 2.8126642 725.32391
|
|
200 3.7110413 3.7110413 956.99549
|
|
300 3.2361084 3.2361084 834.52081
|
|
400 3.4625769 3.4625769 892.92201
|
|
500 3.4563307 3.4563307 891.31126
|
|
600 2.8486343 2.8486343 734.59981
|
|
700 3.1183057 3.1183057 804.14208
|
|
800 2.9164819 2.9164819 752.09618
|
|
900 3.4644161 3.4644161 893.39631
|
|
1000 3.5954546 3.5954546 927.18824
|
|
Loop time of 1.11007 on 4 procs for 1000 steps with 31 atoms
|
|
|
|
Performance: 38.916 ns/day, 0.617 hours/ns, 900.843 timesteps/s
|
|
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.906 | 0.99469 | 1.0291 | 5.1 | 89.61
|
|
Neigh | 0.0026186 | 0.0027665 | 0.0028622 | 0.2 | 0.25
|
|
Comm | 0.066125 | 0.10079 | 0.1896 | 16.2 | 9.08
|
|
Output | 0.00012875 | 0.00014615 | 0.00018787 | 0.2 | 0.01
|
|
Modify | 0.0080338 | 0.0083079 | 0.00861 | 0.2 | 0.75
|
|
Other | | 0.003372 | | | 0.30
|
|
|
|
Nlocal: 7.75 ave 8 max 7 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
Nghost: 623.5 ave 630 max 616 min
|
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 1083.5 ave 1131 max 988 min
|
|
Histogram: 1 0 0 0 0 0 0 1 1 1
|
|
|
|
Total # of neighbors = 4334
|
|
Ave neighs/atom = 139.806
|
|
Neighbor list builds = 51
|
|
Dangerous builds = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:00:01
|