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
Lattice spacing in x,y,z = 2.5 2.16506 1000
Created triclinic box = (0 0 0) to (2.5 2.16506 1000) with tilt (-1.25 0 0)
1 by 1 by 1 MPI processor grid
Created 2 atoms
Time spent = 0.000188112 secs
Reading potential file ./SM_469631949122_000-files/C.lcbop with DATE: 2012-05-22
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 = 8.6
ghost atom cutoff = 8.6
binsize = 4.3, bins = 1 1 233
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lcbop, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Setting up cg style minimization ...
Unit style : metal
Current step : 0
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 6.537 | 6.537 | 6.537 Mbytes
Step Atoms Lx PotEng Press Pxx Pyy Pxy
0 2 2.5 -14.66608 -397.4586 -596.18789 -596.18789 1.1741536e-12
100 2 2.475 -14.694719 -164.44081 -246.66122 -246.66122 5.894675e-11
164 2 2.4593193 -14.69996 -3.4633147e-09 -5.0058167e-09 -5.3841275e-09 1.0325548e-10
Loop time of 0.00729299 on 1 procs for 164 steps with 2 atoms
137.1% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-14.6660803934 -14.6999604261 -14.6999604261
Force two-norm initial, final = 2.84838 2.44159e-11
Force max component initial, final = 2.01411 1.72647e-11
Final line search alpha, max atom move = 1 1.72647e-11
Iterations, force evaluations = 164 166
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0057361 | 0.0057361 | 0.0057361 | 0.0 | 78.65
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 5.91
Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.48
Modify | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.96
Other | | 0.001021 | | | 14.00
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 322 ave 322 max 322 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: 156 ave 156 max 156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 156
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
Final surface pressure = -5.00581670925159e-06 bar*angstrom
Cohesive energy = 7.34998021303686 eV/atom
Equilibrium lattice constant = 2.45931934901003 angstrom
Total wall time: 0:00:00