LAMMPS (11 Aug 2017)
Lattice spacing in x,y,z = 5.3 5.3 5.3
Created orthogonal box = (0 0 0) to (5.3 5.3 5.3)
1 by 1 by 1 MPI processor grid
Created 4 atoms
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../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 = 10.5
ghost atom cutoff = 10.5
binsize = 5.25, bins = 2 2 2
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: half, newton off
pair build: half/bin/newtoff
stencil: half/bin/3d/newtoff
bin: standard
Setting up cg style minimization ...
Unit style : metal
Current step : 0
WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes
Step Atoms Xlo Xhi Ylo Yhi Zlo Zhi PotEng Press Pxx Pyy Pzz Pxy Pxz Pyz
0 4 0 5.3 0 5.3 0 5.3 -0.28300668 -116.11038 -116.11038 -116.11038 -116.11038 3.8321788e-14 -1.6189223e-14 -7.7008197e-14
10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.2830282 -38.097092 -38.097092 -38.097092 -38.097092 -6.2709127e-14 2.3367465e-14 2.8855166e-14
20 4 0.0039198192 5.2960802 0.0039198192 5.2960802 0.0039198192 5.2960802 -0.28303075 -1.7339093e-11 -1.7375586e-11 -1.7330172e-11 -1.7311521e-11 -2.6856332e-13 -2.1475375e-13 -3.0134636e-13
25 4 0.0039198192 5.2960802 0.0039198192 5.2960802 0.0039198192 5.2960802 -0.28303075 -7.4673686e-12 -7.5395921e-12 -7.3944859e-12 -7.4680279e-12 -3.2167261e-13 -2.7524125e-13 -2.3619138e-13
Loop time of 0.0012691 on 1 procs for 25 steps with 4 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = quadratic factors are zero
Energy initial, next-to-last, final =
-0.283006680007 -0.283030746231 -0.283030746231
Force two-norm initial, final = 0.0323675 2.07549e-15
Force max component initial, final = 0.0323675 2.07549e-15
Final line search alpha, max atom move = 1 2.07549e-15
Iterations, force evaluations = 25 36
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 82.19
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 3.8624e-05 | 3.8624e-05 | 3.8624e-05 | 0.0 | 3.04
Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 2.91
Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.49
Other | | 0.0001442 | | | 11.37
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 530 ave 530 max 530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 530
Ave neighs/atom = 132.5
Neighbor list builds = 0
Dangerous builds = 0
Final pressure = -7.46736863670149e-12 bar
Cohesive energy = 0.070757686557709 eV/atom
Equilibrium lattice constant = 5.29216036151419 angstrom
Total wall time: 0:00:00