LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -38.5196 0) to (22.2372 38.5196 6.24812) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8519 5.40575 6.24812 Created 458 atoms create_atoms CPU = 0.000609159 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8519 5.40575 6.24812 Created 458 atoms create_atoms CPU = 0.000398159 secs 458 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 13 2 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.69 | 6.69 | 6.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3106.8836 0 -3106.8836 7706.2591 89 0 -3157.0263 0 -3157.0263 -11450.982 Loop time of 3.31052 on 1 procs for 89 steps with 900 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3106.88355367 -3157.02332794 -3157.02629659 Force two-norm initial, final = 41.4716 0.222019 Force max component initial, final = 10.6314 0.0240649 Final line search alpha, max atom move = 1 0.0240649 Iterations, force evaluations = 89 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2308 | 3.2308 | 3.2308 | 0.0 | 97.59 Neigh | 0.058742 | 0.058742 | 0.058742 | 0.0 | 1.77 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005831 | | | 0.18 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11456 ave 11456 max 11456 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: 563228 ave 563228 max 563228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563228 Ave neighs/atom = 625.809 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.69 | 6.69 | 6.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -3157.0263 0 -3157.0263 -11450.982 10703.883 91 0 -3157.0466 0 -3157.0466 -9046.1691 10684.78 Loop time of 0.09218 on 1 procs for 2 steps with 900 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3157.02629659 -3157.0457019 -3157.04658335 Force two-norm initial, final = 29.6197 1.13479 Force max component initial, final = 26.8759 1.10735 Final line search alpha, max atom move = 0.0001697 0.000187917 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090766 | 0.090766 | 0.090766 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001014 | | | 1.10 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11465 ave 11465 max 11465 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: 562924 ave 562924 max 562924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562924 Ave neighs/atom = 625.471 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.828 | 6.828 | 6.828 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3157.0466 0 -3157.0466 -9046.1691 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11495 ave 11495 max 11495 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: 563296 ave 563296 max 563296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563296 Ave neighs/atom = 625.884 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) = 6.828 | 6.828 | 6.828 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 -3157.0466 -3157.0466 22.226331 77.039189 6.2400215 -9046.1691 -9046.1691 165.96482 -27289.639 -14.833025 2.3380657 675.99024 Loop time of 2.14577e-06 on 1 procs for 0 steps with 900 atoms 139.8% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11495 ave 11495 max 11495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 281648 ave 281648 max 281648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563296 ave 563296 max 563296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563296 Ave neighs/atom = 625.884 Neighbor list builds = 0 Dangerous builds = 0 900 -3157.04658334665 eV 2.33806572638041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03