97 lines
3.8 KiB
Groff
97 lines
3.8 KiB
Groff
LAMMPS (9 Oct 2020)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
|
|
|
units real
|
|
atom_style charge
|
|
|
|
read_data data.reax
|
|
Reading data file ...
|
|
orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4910650 9.4910650 6.9912300)
|
|
2 by 2 by 1 MPI processor grid
|
|
reading atoms ...
|
|
58 atoms
|
|
read_data CPU = 0.000 seconds
|
|
|
|
replicate 7 8 10
|
|
Replicating atoms ...
|
|
orthogonal box = (0.0000000 0.0000000 0.0000000) to (66.437455 75.928520 69.912300)
|
|
1 by 2 by 2 MPI processor grid
|
|
32480 atoms
|
|
replicate CPU = 0.001 seconds
|
|
|
|
velocity all create 300.0 9999
|
|
|
|
pair_style reax/c NULL
|
|
pair_coeff * * ffield.reax C H O N
|
|
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxc_ffield.cpp:315)
|
|
|
|
timestep 0.1
|
|
fix 1 all nve
|
|
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
|
|
|
thermo 10
|
|
thermo_style custom step temp ke pe pxx pyy pzz etotal
|
|
|
|
run 100
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 12
|
|
ghost atom cutoff = 12
|
|
binsize = 6, bins = 12 13 12
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
(1) pair reax/c, perpetual
|
|
attributes: half, newton off, ghost
|
|
pair build: half/bin/newtoff/ghost
|
|
stencil: half/ghost/bin/3d/newtoff
|
|
bin: standard
|
|
(2) fix qeq/reax, perpetual, copy from (1)
|
|
attributes: half, newton off, ghost
|
|
pair build: copy
|
|
stencil: none
|
|
bin: none
|
|
Per MPI rank memory allocation (min/avg/max) = 647.0 | 647.0 | 647.0 Mbytes
|
|
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
|
|
0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5638 -3203096.6
|
|
10 299.37479 28983.59 -3232075.2 21746.771 -23987.411 7610.2901 -3203091.6
|
|
20 295.58551 28616.736 -3231710.1 18178.439 -10871.954 10603.303 -3203093.3
|
|
30 289.48844 28026.456 -3231123.2 12146.289 4985.5678 13364.519 -3203096.8
|
|
40 282.66406 27365.762 -3230467.4 4284.8179 18133.406 14134.156 -3203101.7
|
|
50 274.97009 26620.88 -3229730.3 -3718.6796 25520.338 12552.205 -3203109.5
|
|
60 266.11302 25763.394 -3228883.8 -9271.5644 27307.146 9753.1034 -3203120.4
|
|
70 259.32636 25106.352 -3228237.1 -11150.66 24238.705 6578.7141 -3203130.8
|
|
80 260.33966 25204.454 -3228344.1 -9576.2474 16737.753 3454.7607 -3203139.7
|
|
90 269.90207 26130.226 -3229275.5 -5905.8809 5246.1687 467.42114 -3203145.2
|
|
100 280.76722 27182.122 -3230330.6 -1363.4752 -8133.2096 -1689.5922 -3203148.5
|
|
Loop time of 69.1187 on 4 procs for 100 steps with 32480 atoms
|
|
|
|
Performance: 0.013 ns/day, 1919.965 hours/ns, 1.447 timesteps/s
|
|
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 45.964 | 48.533 | 51.423 | 29.3 | 70.22
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.19604 | 3.0913 | 5.6647 | 116.3 | 4.47
|
|
Output | 0.00074649 | 0.0011722 | 0.0023553 | 2.0 | 0.00
|
|
Modify | 17.48 | 17.485 | 17.489 | 0.1 | 25.30
|
|
Other | | 0.008528 | | | 0.01
|
|
|
|
Nlocal: 8120.00 ave 8120 max 8120 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 21992.0 ave 21992 max 21992 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 13930976
|
|
Ave neighs/atom = 428.90936
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|
|
Total wall time: 0:01:10
|