LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -38.282688 0.0000000) to (19.139771 38.282688 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6210377 3.6210377 3.1465590 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -38.282688 0.0000000) to (19.139771 38.282688 3.1465590) create_atoms CPU = 0.001 seconds 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6210377 3.6210377 3.1465590 Created 149 atoms using lattice units in orthogonal box = (0.0000000 -38.282688 0.0000000) to (19.139771 38.282688 3.1465590) create_atoms CPU = 0.001 seconds 149 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 27 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 294 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_805823015127_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1976.4077 0 -1976.4077 9929.4042 28 0 -1990.1826 0 -1990.1826 -5791.9012 Loop time of 0.875186 on 1 procs for 28 steps with 294 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1976.40770681635 -1990.18120291185 -1990.18255127903 Force two-norm initial, final = 20.232685 0.11187481 Force max component initial, final = 6.4059302 0.015243126 Final line search alpha, max atom move = 1.0000000 0.015243126 Iterations, force evaluations = 28 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8698 | 0.8698 | 0.8698 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00285 | 0.00285 | 0.00285 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002539 | | | 0.29 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2416.00 ave 2416 max 2416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16816.0 ave 16816 max 16816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16816 Ave neighs/atom = 57.197279 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1990.1826 0 -1990.1826 -5791.9012 4611.1052 32 0 -1990.2453 0 -1990.2453 3445.036 4594.8539 Loop time of 0.124188 on 1 procs for 4 steps with 294 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1990.18255127903 -1990.244901863 -1990.24531339886 Force two-norm initial, final = 45.469586 0.13568782 Force max component initial, final = 39.096765 0.020806194 Final line search alpha, max atom move = 0.00034513579 7.1809623e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1225 | 0.1225 | 0.1225 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036533 | 0.00036533 | 0.00036533 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001323 | | | 1.07 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2421.00 ave 2421 max 2421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16916.0 ave 16916 max 16916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16916 Ave neighs/atom = 57.537415 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1990.2453 0 -1990.2453 3445.036 Loop time of 6.144e-06 on 1 procs for 0 steps with 294 atoms 162.8% 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 | | 6.144e-06 | | |100.00 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2421.00 ave 2421 max 2421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16920.0 ave 16920 max 16920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16920 Ave neighs/atom = 57.551020 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 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 -1990.2453 -1990.2453 19.124312 76.565377 3.1380037 3445.036 3445.036 -6.6239651 10344.935 -3.2027419 2.3728301 136.78155 Loop time of 6.736e-06 on 1 procs for 0 steps with 294 atoms 252.4% 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 | | 6.736e-06 | | |100.00 Nlocal: 294.000 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2421.00 ave 2421 max 2421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8460.00 ave 8460 max 8460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16920.0 ave 16920 max 16920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16920 Ave neighs/atom = 57.551020 Neighbor list builds = 0 Dangerous builds = 0 294 -1990.24531339886 eV 2.37283012497022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01