LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -43.9443 0) to (25.3693 43.9443 5.87185) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43628 5.23106 5.87185 Created 340 atoms create_atoms CPU = 0.000285864 secs 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43628 5.23106 5.87185 Created 340 atoms create_atoms CPU = 0.000203133 secs 340 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 9 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: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 679 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 9 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 58594.326 0 58594.326 41963669 180 0 -24778.178 0 -24778.178 10896.477 Loop time of 2.14643 on 1 procs for 180 steps with 679 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 58594.325687 -24778.1532209 -24778.177669 Force two-norm initial, final = 214790 2.81348 Force max component initial, final = 24993.9 0.756436 Final line search alpha, max atom move = 0.100752 0.0762122 Iterations, force evaluations = 180 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9617 | 1.9617 | 1.9617 | 0.0 | 91.39 Neigh | 0.13837 | 0.13837 | 0.13837 | 0.0 | 6.45 Comm | 0.03804 | 0.03804 | 0.03804 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008319 | | | 0.39 Nlocal: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20299 ave 20299 max 20299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27611e+06 ave 1.27611e+06 max 1.27611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276114 Ave neighs/atom = 1879.4 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180 0 -24778.178 0 -24778.178 10896.477 13092.323 193 0 -24807.467 0 -24807.467 -214452.89 13204.456 Loop time of 0.109148 on 1 procs for 13 steps with 679 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -24778.177669 -24807.4652847 -24807.4668183 Force two-norm initial, final = 5148.91 29.2044 Force max component initial, final = 5145.38 17.552 Final line search alpha, max atom move = 7.382e-05 0.00129569 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10315 | 0.10315 | 0.10315 | 0.0 | 94.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004286 | | | 3.93 Nlocal: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20303 ave 20303 max 20303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27612e+06 ave 1.27612e+06 max 1.27612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276116 Ave neighs/atom = 1879.41 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 9 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d 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) = 12.86 | 12.86 | 12.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24807.467 0 -24807.467 -214452.89 Loop time of 9.53674e-07 on 1 procs for 0 steps with 679 atoms 0.0% CPU use with 1 MPI tasks x 1 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 | | 9.537e-07 | | |100.00 Nlocal: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19709 ave 19709 max 19709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263938 Ave neighs/atom = 1861.47 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -24807.467 -24807.467 25.291565 87.888648 5.94035 -214452.89 -214452.89 2123.1683 -647078.73 1596.8806 2.8104899 5372.1886 Loop time of 2.14577e-06 on 1 procs for 0 steps with 679 atoms 0.0% CPU use with 1 MPI tasks x 1 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 | | 2.146e-06 | | |100.00 Nlocal: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19709 ave 19709 max 19709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631969 ave 631969 max 631969 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26394e+06 ave 1.26394e+06 max 1.26394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263938 Ave neighs/atom = 1861.47 Neighbor list builds = 0 Dangerous builds = 0 679 -24807.4668183445 eV 2.81048985634482 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02