LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -50.0998 0) to (16.6986 50.0998 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91135 4.91135 4.05 Created 206 atoms 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91135 4.91135 4.05 Created 206 atoms 206 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 4 23 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 8 atoms, new total = 404 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 4 23 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 Per MPI rank memory allocation (min/avg/max) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1348.6848 0 -1348.6848 2.8072726 167 0 -1353.4945 0 -1353.4945 -2048.0428 Loop time of 0.414168 on 1 procs for 167 steps with 404 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1348.68477071 -1353.49453908 -1353.49453908 Force two-norm initial, final = 7.91762 3.6646e-06 Force max component initial, final = 2.4822 3.38484e-07 Final line search alpha, max atom move = 1 3.38484e-07 Iterations, force evaluations = 167 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40738 | 0.40738 | 0.40738 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040164 | 0.0040164 | 0.0040164 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002772 | | | 0.67 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61318 ave 61318 max 61318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61318 Ave neighs/atom = 151.777 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -1353.4945 0 -1353.4945 -2048.0428 6776.4203 1167 0 -1353.5113 0 -1353.5113 251.05589 6756.5542 Loop time of 2.67299 on 1 procs for 1000 steps with 404 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1353.49453908 -1353.51133211 -1353.51133211 Force two-norm initial, final = 15.5507 0.000341902 Force max component initial, final = 12.1936 0.000269678 Final line search alpha, max atom move = 1 0.000269678 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5579 | 2.5579 | 2.5579 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023119 | 0.023119 | 0.023119 | 0.0 | 0.86 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09197 | | | 3.44 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4386 ave 4386 max 4386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61240 ave 61240 max 61240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61240 Ave neighs/atom = 151.584 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 4 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1353.5113 0 -1353.5113 251.05589 Loop time of 0 on 1 procs for 0 steps with 404 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4386 ave 4386 max 4386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61240 ave 61240 max 61240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61240 Ave neighs/atom = 151.584 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.564 | 4.564 | 4.564 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1353.5113 16.683671 100.19957 4.0417348 251.05589 0.063891412 753.081 0.022764604 -1353.5113 2.6640904 249.68693 Loop time of 0 on 1 procs for 0 steps with 404 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4386 ave 4386 max 4386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61240 ave 61240 max 61240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70096 ave 70096 max 70096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70096 Ave neighs/atom = 173.505 Neighbor list builds = 0 Dangerous builds = 0 -1353.51133210807 404 2.66409041946463 This indicates that LAMMPS ran successfully Total wall time: 0:00:03