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 = 3.5242205 3.5242205 3.5242205 Created orthogonal box = (0.0000000 -55.499479 0.0000000) to (33.986351 55.499479 8.6325418) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4816696 5.3709173 5.7550279 Created 1483 atoms using lattice units in orthogonal box = (0.0000000 -55.499479 0.0000000) to (33.986351 55.499479 8.6325418) create_atoms CPU = 0.007 seconds 1483 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4816696 5.3709173 5.7550279 Created 1489 atoms using lattice units in orthogonal box = (0.0000000 -55.499479 0.0000000) to (33.986351 55.499479 8.6325418) create_atoms CPU = 0.006 seconds 1489 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 11 36 3 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 6.3171695 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 2965 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_769632475533_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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 11 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.3171695 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) = 5.617 | 5.617 | 5.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10604.183 0 -10604.183 182611.78 107 0 -13181.807 0 -13181.807 5947.3023 Loop time of 5.6629 on 1 procs for 107 steps with 2965 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10604.1827265362 -13181.7974331578 -13181.8069510569 Force two-norm initial, final = 3658.1481 0.39066895 Force max component initial, final = 526.58180 0.060248827 Final line search alpha, max atom move = 1.0000000 0.060248827 Iterations, force evaluations = 107 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4236 | 5.4236 | 5.4236 | 0.0 | 95.77 Neigh | 0.13885 | 0.13885 | 0.13885 | 0.0 | 2.45 Comm | 0.041123 | 0.041123 | 0.041123 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05934 | | | 1.05 Nlocal: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8352.00 ave 8352 max 8352 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: 254656.0 ave 254656 max 254656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254656 Ave neighs/atom = 85.887352 Neighbor list builds = 3 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 11 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.3171695 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.620 | 5.620 | 5.620 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -13181.807 0 -13181.807 5947.3023 32565.829 111 0 -13182.208 0 -13182.208 446.40808 32654.473 Loop time of 0.158287 on 1 procs for 4 steps with 2965 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 = -13181.8069510569 -13182.1960898653 -13182.208411346 Force two-norm initial, final = 252.66179 16.707078 Force max component initial, final = 232.06884 13.637461 Final line search alpha, max atom move = 4.3555246e-05 0.00059398295 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15217 | 0.15217 | 0.15217 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011732 | 0.0011732 | 0.0011732 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004941 | | | 3.12 Nlocal: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8317.00 ave 8317 max 8317 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: 254598.0 ave 254598 max 254598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254598 Ave neighs/atom = 85.867791 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 11 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.3171695 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) = 5.758 | 5.758 | 5.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13182.208 0 -13182.208 446.40808 Loop time of 6.685e-06 on 1 procs for 0 steps with 2965 atoms 179.5% 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 | | 6.685e-06 | | |100.00 Nlocal: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8317.00 ave 8317 max 8317 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: 254522.0 ave 254522 max 254522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254522 Ave neighs/atom = 85.842159 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 11 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.3171695 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) = 5.758 | 5.758 | 5.758 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 -13182.208 -13182.208 33.991589 111.37768 8.6252768 446.40808 446.40808 318.15483 671.39864 349.67078 2.2528482 954.84096 Loop time of 6.434e-06 on 1 procs for 0 steps with 2965 atoms 295.3% 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 | | 6.434e-06 | | |100.00 Nlocal: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8317.00 ave 8317 max 8317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127261.0 ave 127261 max 127261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254522.0 ave 254522 max 254522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254522 Ave neighs/atom = 85.842159 Neighbor list builds = 0 Dangerous builds = 0 2965 -13182.208411346 eV 2.25284816291849 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06