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
7 atoms in snapshot
0 atoms purged
0 atoms replaced
0 atoms trimmed
7 atoms added
7 atoms after read
7 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: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 = 5.77118
ghost atom cutoff = 5.77118
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 5.77118
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
-19.685158
-24.005399
Loop time of 0.0035069 on 1 procs for 29 steps with 7 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 =
-19.6851582035 -24.0053990402 -24.0053990417
Force two-norm initial, final = 17.7663 0.000120943
Force max component initial, final = 8.80424 4.58283e-05
Final line search alpha, max atom move = 1 4.58283e-05
Iterations, force evaluations = 29 53
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0027466 | 0.0027466 | 0.0027466 | 0.0 | 78.32
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 1.31
Output | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 17.75
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.179e-05 | | | 2.62
Nlocal: 7 ave 7 max 7 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: 42 ave 42 max 42 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 42
Ave neighs/atom = 6
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00