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 = 21.9
ghost atom cutoff = 21.9
binsize = 10.95, 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) = 5.556 | 5.556 | 5.556 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 -0.35304835 -886.1312 -886.1312 -886.1312 -886.1312 -1.3462533e-15 -3.0114029e-13 -4.246418e-13
10 4 0.00265 5.29735 0.00265 5.29735 0.00265 5.29735 -0.35328487 -812.0746 -812.0746 -812.0746 -812.0746 4.679593e-14 -1.2650833e-12 -1.2332269e-12
20 4 0.0053 5.2947 0.0053 5.2947 0.0053 5.2947 -0.35350005 -736.03011 -736.03011 -736.03011 -736.03011 -1.9248093e-13 9.4548656e-13 8.6392844e-13
30 4 0.00795 5.29205 0.00795 5.29205 0.00795 5.29205 -0.35369343 -657.95562 -657.95562 -657.95562 -657.95562 -5.5309255e-14 -3.218756e-13 -4.7579584e-13
40 4 0.0106 5.2894 0.0106 5.2894 0.0106 5.2894 -0.35386452 -577.80815 -577.80815 -577.80815 -577.80815 -1.193138e-13 -5.7856278e-13 -5.6186405e-13
50 4 0.01325 5.28675 0.01325 5.28675 0.01325 5.28675 -0.35401283 -495.54386 -495.54386 -495.54386 -495.54386 -6.3702814e-14 2.9752618e-13 2.7414274e-13
60 4 0.0159 5.2841 0.0159 5.2841 0.0159 5.2841 -0.35413788 -411.11801 -411.11801 -411.11801 -411.11801 3.0789926e-13 1.3450022e-12 1.1962642e-12
70 4 0.01855 5.28145 0.01855 5.28145 0.01855 5.28145 -0.35423913 -324.48496 -324.48496 -324.48496 -324.48496 4.3971857e-13 8.8536682e-13 9.6443346e-13
80 4 0.0212 5.2788 0.0212 5.2788 0.0212 5.2788 -0.35431609 -235.59814 -235.59814 -235.59814 -235.59814 7.737392e-14 -1.4971111e-12 -1.4845598e-12
90 4 0.02385 5.27615 0.02385 5.27615 0.02385 5.27615 -0.35436821 -144.41003 -144.41003 -144.41003 -144.41003 4.8348644e-13 8.7240264e-13 8.8529167e-13
100 4 0.0265 5.2735 0.0265 5.2735 0.0265 5.2735 -0.35439498 -50.872155 -50.872155 -50.872155 -50.872155 -1.089064e-13 1.9817166e-13 -1.0486702e-14
110 4 0.027913539 5.2720865 0.027913539 5.2720865 0.027913539 5.2720865 -0.35439869 -1.1358422e-12 -6.7561484e-13 -1.0008127e-12 -1.7310991e-12 -4.0937559e-14 -5.452758e-13 -4.7769827e-13
Loop time of 0.041713 on 1 procs for 110 steps with 4 atoms
95.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.353048353159 -0.354398691542 -0.354398691542
Force two-norm initial, final = 0.247023 3.09998e-16
Force max component initial, final = 0.247023 3.09998e-16
Final line search alpha, max atom move = 1 3.09998e-16
Iterations, force evaluations = 110 115
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.036614 | 0.036614 | 0.036614 | 0.0 | 87.78
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.001169 | 0.001169 | 0.001169 | 0.0 | 2.80
Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.81
Modify | 1.7405e-05 | 1.7405e-05 | 1.7405e-05 | 0.0 | 0.04
Other | | 0.003574 | | | 8.57
Nlocal: 4 ave 4 max 4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3426 ave 3426 max 3426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4810 ave 4810 max 4810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4810
Ave neighs/atom = 1202.5
Neighbor list builds = 0
Dangerous builds = 0
Final pressure = -1.13584222293789e-12 bar
Cohesive energy = 0.0885996728855125 eV/atom
Equilibrium lattice constant = 5.24417292216779 angstrom
Total wall time: 0:00:00