LAMMPS (18 Jun 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
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
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 -25 -25) to (25 25 25)
orthogonal box = (-25 -25 -25) to (25 25 25)
orthogonal box = (-25 -25 -25) to (25 25 25)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 20.5307
ghost atom cutoff = 20.5307
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 20.5307
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) = 6.155 | 6.155 | 6.155 Mbytes
v_pe_metal
-12.838434
-19.027265
Loop time of 0.000386953 on 1 procs for 18 steps with 4 atoms
0.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-12.8384343762 -19.0272647857 -19.0272647862
Force two-norm initial, final = 36.2242 7.94115e-05
Force max component initial, final = 18.4073 4.74034e-05
Final line search alpha, max atom move = 1 4.74034e-05
Iterations, force evaluations = 18 32
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 18.05
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 5.48
Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 63.09
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 5.174e-05 | | | 13.37
Nlocal: 4 ave 4 max 4 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: 12 ave 12 max 12 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 12
Ave neighs/atom = 3
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00