LAMMPS (23 Jun 2022)
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 -25 -25) to (25 25 25)
1 by 1 by 1 MPI processor grid
Scanning dump file ...
Reading snapshot from dump file ...
orthogonal box = (-25 -25 -25) to (25 25 25)
0 atoms before read
5 atoms in snapshot
0 atoms purged
0 atoms replaced
0 atoms trimmed
5 atoms added
5 atoms after read
5 atoms in group all
Changing box ...
orthogonal box = (-25 -25 -25) to (25 25 25)
orthogonal box = (-25 -25 -25) to (25 25 25)
orthogonal box = (-25 -25 -25) to (25 25 25)
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_557492625287_002#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:187)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6.8
ghost atom cutoff = 6.8
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6.8
pair build: full/nsq
stencil: none
bin: none
Setting up cg style minimization ...
Unit style : metal
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 6.156 | 6.156 | 6.156 Mbytes
v_pe_metal
5.1630065
-12.065358
Loop time of 0.0197081 on 1 procs for 35 steps with 5 atoms
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
5.16300646571388 -12.0653582229254 -12.0653582240446
Force two-norm initial, final = 67.406002 4.6531844e-05
Force max component initial, final = 44.056343 2.8022082e-05
Final line search alpha, max atom move = 1 2.8022082e-05
Iterations, force evaluations = 35 61
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.012345 | 0.012345 | 0.012345 | 0.0 | 62.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 5.8947e-05 | 5.8947e-05 | 5.8947e-05 | 0.0 | 0.30
Output | 0.0066112 | 0.0066112 | 0.0066112 | 0.0 | 33.55
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0006927 | | | 3.51
Nlocal: 5 ave 5 max 5 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 20 ave 20 max 20 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 20
Ave neighs/atom = 4
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00