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 = 17.3
ghost atom cutoff = 17.3
binsize = 8.65, bins = 1 1 1
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) = 5.484 | 5.484 | 5.484 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 -0.3475278 -820.38082 -820.38082 -820.38082 -820.38082 -3.0673838e-14 -1.423576e-13 -2.0575172e-13
10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.34774608 -746.87988 -746.87988 -746.87988 -746.87988 9.4778158e-14 3.5151005e-13 3.8334582e-13
20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.34794323 -671.41407 -671.41407 -671.41407 -671.41407 7.253839e-14 -3.015983e-13 -3.604727e-13
30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.34811876 -593.94181 -593.94181 -593.94181 -593.94181 7.6546491e-14 -5.6384282e-14 -1.4252898e-13
40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.34827222 -514.42066 -514.42066 -514.42066 -514.42066 -7.7201672e-14 7.6020767e-15 -2.9015208e-15
50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.34840312 -432.80735 -432.80735 -432.80735 -432.80735 1.2592388e-13 2.1656354e-13 7.4940812e-14
60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.34851095 -349.05771 -349.05771 -349.05771 -349.05771 3.3942893e-13 2.005573e-13 2.5967659e-13
70 4 0.01855 5.28145 0.01855 5.28145 0.01855 5.28145 -0.34859523 -263.12667 -263.12667 -263.12667 -263.12667 3.124449e-13 5.76242e-13 5.8307997e-13
80 4 0.0212 5.2788 0.0212 5.2788 0.0212 5.2788 -0.34865544 -174.96827 -174.96827 -174.96827 -174.96827 -7.1710208e-14 -2.436625e-13 -3.0065622e-13
90 4 0.02385 5.27615 0.02385 5.27615 0.02385 5.27615 -0.34869105 -84.535601 -84.535601 -84.535601 -84.535601 2.1857365e-13 2.098678e-13 1.5762329e-13
100 4 0.0265 5.2735 0.0265 5.2735 0.0265 5.2735 -0.34917615 -2.3073635 -2.3073635 -2.3073635 -2.3073635 1.2499104e-13 -7.9988005e-14 4.9565815e-14
106 4 0.026565141 5.2734349 0.026565141 5.2734349 0.026565141 5.2734349 -0.34917616 -9.2561222e-13 -7.0342006e-13 -8.1854515e-13 -1.2548714e-12 7.4460894e-14 -7.6504302e-13 -8.3545666e-13
Loop time of 0.0164621 on 1 procs for 106 steps with 4 atoms
97.2% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = quadratic factors are zero
Energy initial, next-to-last, final =
-0.347527804201 -0.349176156327 -0.349176156327
Force two-norm initial, final = 0.228694 2.52881e-16
Force max component initial, final = 0.228694 2.52881e-16
Final line search alpha, max atom move = 1 2.52881e-16
Iterations, force evaluations = 106 112
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.014178 | 0.014178 | 0.014178 | 0.0 | 86.13
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 3.19
Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 1.31
Modify | 1.1444e-05 | 1.1444e-05 | 1.1444e-05 | 0.0 | 0.07
Other | | 0.001531 | | | 9.30
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1684 ave 1684 max 1684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2402 ave 2402 max 2402 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2402
Ave neighs/atom = 600.5
Neighbor list builds = 0
Dangerous builds = 0
Final pressure = -9.25612219722466e-13 bar
Cohesive energy = 0.0872940390818003 eV/atom
Equilibrium lattice constant = 5.2468697175956 angstrom
Total wall time: 0:00:00