LAMMPS (8 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (-25 -25 -25) to (25 25 25)
1 by 1 by 1 MPI processor grid
reading atoms ...
7 atoms
Reading potential file ./SM_184524061456_000-files/Si.tersoff.modc with DATE: 2016-11-09
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 = 5.20569
ghost atom cutoff = 5.20569
binsize = 2.60285, bins = 20 20 20
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/mod/c, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up cg style minimization ...
Unit style : metal
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 5.093 | 5.093 | 5.093 Mbytes
PotEng
-19.833724
-21.957551
Loop time of 0.000931978 on 1 procs for 13 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 =
-19.8337240783 -21.9575395928 -21.9575505899
Force two-norm initial, final = 7.24716 0.00965652
Force max component initial, final = 3.9105 0.00494258
Final line search alpha, max atom move = 1 0.00494258
Iterations, force evaluations = 13 22
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 72.32
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 2.23
Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 21.16
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 4.005e-05 | | | 4.30
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