forked from lijiext/lammps
85 lines
2.7 KiB
Groff
85 lines
2.7 KiB
Groff
|
LAMMPS (16 Mar 2018)
|
||
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
|
||
|
|
using 1 OpenMP thread(s) per MPI task
|
||
|
|
# bulk Ni in MEAM
|
||
|
|
|
||
|
|
units metal
|
||
|
|
atom_style atomic
|
||
|
|
|
||
|
|
lattice fcc 3.52
|
||
|
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||
|
|
region box block 0 20 0 20 0 20
|
||
|
|
create_box 1 box
|
||
|
|
Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
|
||
|
|
1 by 2 by 2 MPI processor grid
|
||
|
|
create_atoms 1 box
|
||
|
|
Created 32000 atoms
|
||
|
|
Time spent = 0.000587463 secs
|
||
|
|
|
||
|
|
pair_style meam
|
||
|
|
WARNING: The pair_style meam command is unsupported. Please use pair_style meam/c instead (../pair_meam.cpp:51)
|
||
|
|
pair_coeff * * library.meam Ni4 Ni.meam Ni4
|
||
|
|
|
||
|
|
velocity all create 1600.0 376847 loop geom
|
||
|
|
|
||
|
|
neighbor 1.0 bin
|
||
|
|
neigh_modify delay 5 every 1
|
||
|
|
|
||
|
|
fix 1 all nve
|
||
|
|
|
||
|
|
timestep 0.005
|
||
|
|
thermo 50
|
||
|
|
|
||
|
|
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 = 5
|
||
|
|
binsize = 2.5, bins = 29 29 29
|
||
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||
|
|
(1) pair meam, perpetual
|
||
|
|
attributes: full, newton on
|
||
|
|
pair build: full/bin/atomonly
|
||
|
|
stencil: full/bin/3d
|
||
|
|
bin: standard
|
||
|
|
(2) pair meam, perpetual, half/full from (1)
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: halffull/newton
|
||
|
|
stencil: none
|
||
|
|
bin: none
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes
|
||
|
|
Step Temp E_pair E_mol TotEng Press
|
||
|
|
0 1600 -142400 0 -135782.09 20259.18
|
||
|
|
50 885.10702 -139411.51 0 -135750.54 32425.433
|
||
|
|
100 895.5097 -139454.3 0 -135750.3 31804.187
|
||
|
|
Loop time of 8.21941 on 4 procs for 100 steps with 32000 atoms
|
||
|
|
|
||
|
|
Performance: 5.256 ns/day, 4.566 hours/ns, 12.166 timesteps/s
|
||
|
|
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 8.0277 | 8.0384 | 8.0504 | 0.3 | 97.80
|
||
|
|
Neigh | 0.12555 | 0.12645 | 0.12713 | 0.2 | 1.54
|
||
|
|
Comm | 0.024279 | 0.036776 | 0.048389 | 4.5 | 0.45
|
||
|
|
Output | 9.4414e-05 | 0.00011903 | 0.00018597 | 0.0 | 0.00
|
||
|
|
Modify | 0.01252 | 0.012608 | 0.012795 | 0.1 | 0.15
|
||
|
|
Other | | 0.005028 | | | 0.06
|
||
|
|
|
||
|
|
Nlocal: 8000 ave 8045 max 7947 min
|
||
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||
|
|
Nghost: 6066.75 ave 6120 max 6021 min
|
||
|
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||
|
|
Neighs: 195090 ave 196403 max 193697 min
|
||
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||
|
|
FullNghs: 390180 ave 392616 max 387490 min
|
||
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 1560720
|
||
|
|
Ave neighs/atom = 48.7725
|
||
|
|
Neighbor list builds = 8
|
||
|
|
Dangerous builds = 0
|
||
|
|
Total wall time: 0:00:08
|