LAMMPS (24 Dec 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.5000000 2.1650635 375.00000
Created triclinic box = (0.0000000 0.0000000 0.0000000) to (2.5000000 2.1650635 375.00000) with tilt (-1.2500000 0.0000000 0.0000000)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 0.000 seconds
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 2 1 125
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 6
pair build: full/bin/atomonly
stencil: full/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) = 6.381 | 6.381 | 6.381 Mbytes
Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal
0 2 -13.953021 2.5 375 270.21073 270.21073 405.3161 405.3161 2.2346981e-12
49 2 -13.955456 2.5119341 375 -1.7640199e-09 -1.7640199e-09 -2.7386725e-09 -2.5533871e-09 -2.8945762e-11
Loop time of 0.0025597 on 1 procs for 49 steps with 2 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-13.9530214082124 -13.9554557751327 -13.9554557751327
Force two-norm initial, final = 0.72617353 4.7633173e-12
Force max component initial, final = 0.51348223 3.3681740e-12
Final line search alpha, max atom move = 1.0000000 3.3681740e-12
Iterations, force evaluations = 49 51
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0021341 | 0.0021341 | 0.0021341 | 0.0 | 83.37
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0001026 | 0.0001026 | 0.0001026 | 0.0 | 4.01
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 6.3e-06 | 6.3e-06 | 6.3e-06 | 0.0 | 0.25
Other | | 0.0003167 | | | 12.37
Nlocal: 2.00000 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 194.000 ave 194 max 194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 78.0000 ave 78 max 78 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 78
Ave neighs/atom = 39.000000
Neighbor list builds = 0
Dangerous builds = 0
Final surface tension = -1.02700217071135e-06 bar*angstrom
Cohesive energy = 6.97772788756635 eV/atom
Equilibrium lattice constant = 2.5119340524889 angstrom
Total wall time: 0:00:00