LAMMPS (30 Jul 2021)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
Created orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000)
1 by 1 by 1 MPI processor grid
Scanning dump file ...
Reading snapshot from dump file ...
orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000)
0 atoms before read
4 atoms in snapshot
0 atoms purged
0 atoms replaced
0 atoms trimmed
4 atoms added
4 atoms after read
4 atoms in group all
Changing box ...
orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000)
orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000)
orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000)
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/MO_171585019474_004#item-citation
The log file lists these citations in BibTeX format.
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5
ghost atom cutoff = 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, ghost, cut 5
pair build: full/nsq/ghost
stencil: none
bin: none
Setting up cg style minimization ...
Unit style : metal
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 6.155 | 6.155 | 6.155 Mbytes
v_pe_metal
1.7818802
-5.3320335
Loop time of 0.00113233 on 1 procs for 9 steps with 4 atoms
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
1.78188022889378 -5.33203354235025 -5.33203354235052
Force two-norm initial, final = 44.935693 3.1234897e-11
Force max component initial, final = 23.004647 1.5075940e-11
Final line search alpha, max atom move = 1.0000000 1.5075940e-11
Iterations, force evaluations = 9 16
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00073302 | 0.00073302 | 0.00073302 | 0.0 | 64.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 4.48e-06 | 4.48e-06 | 4.48e-06 | 0.0 | 0.40
Output | 0.0002998 | 0.0002998 | 0.0002998 | 0.0 | 26.48
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.503e-05 | | | 8.39
Nlocal: 4.00000 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 12.0000 ave 12 max 12 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 12
Ave neighs/atom = 3.0000000
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00