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 = 10.15
ghost atom cutoff = 10.15
binsize = 5.075, 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 -0.37364497 -775.13255 -775.13255 -775.13255 -775.13255 0 -5.8339543e-15 1.9835445e-14
10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.37384975 -695.19333 -695.19333 -695.19333 -695.19333 -3.8619842e-14 1.1937042e-13 1.0474169e-13
20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.37403165 -613.47846 -613.47846 -613.47846 -613.47846 -5.2821887e-14 3.873605e-14 4.3431329e-14
30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.37419028 -529.9648 -529.9648 -529.9648 -529.9648 2.8256527e-14 2.8256527e-14 9.9486524e-14
40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.37432521 -444.62904 -444.62904 -444.62904 -444.62904 4.7236205e-15 2.1256292e-14 2.5979913e-14
50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.37443605 -357.44766 -357.44766 -357.44766 -357.44766 -7.3437092e-14 -3.5534077e-15 -4.1456423e-15
60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.37452237 -268.39692 -268.39692 -268.39692 -268.39692 5.3699755e-13 4.8709955e-13 4.7937724e-13
70 4 0.01855 5.28145 0.01855 5.28145 0.01855 5.28145 -0.37458376 -177.45289 -177.45289 -177.45289 -177.45289 4.6354818e-13 4.8738099e-13 4.5222759e-13
80 4 0.0212 5.2788 0.0212 5.2788 0.0212 5.2788 -0.37461979 -84.591429 -84.591429 -84.591429 -84.591429 5.9762397e-14 1.1593905e-13 7.2312501e-14
90 4 0.02356716 5.2764328 0.02356716 5.2764328 0.02356716 5.2764328 -0.37463018 -5.3966035e-10 -5.3959044e-10 -5.395437e-10 -5.3984691e-10 -1.5100881e-13 -1.7138302e-13 -1.8576481e-13
92 4 0.02356716 5.2764328 0.02356716 5.2764328 0.02356716 5.2764328 -0.37463018 2.1035368e-12 2.0997416e-12 2.2825102e-12 1.9283586e-12 -2.3969653e-14 3.2359031e-14 7.1309716e-14
Loop time of 0.00163507 on 1 procs for 92 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 =
-0.373644967498 -0.374630177874 -0.374630177874
Force two-norm initial, final = 0.21608 5.76009e-16
Force max component initial, final = 0.21608 5.76009e-16
Final line search alpha, max atom move = 1 5.76009e-16
Iterations, force evaluations = 92 96
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 63.50
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 5.98
Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 9.86
Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.61
Other | | 0.0003278 | | | 20.05
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 = 2.10353676142651e-12 bar
Cohesive energy = 0.0936575444684738 eV/atom
Equilibrium lattice constant = 5.25286567900972 angstrom
Total wall time: 0:00:00