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 = 3.6582963 3.6582963 3.6582963 Created orthogonal box = (0.0000000 -73.348614 0.0000000) to (42.347842 73.348614 6.3363551) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6885161 5.8386956 6.3363551 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -73.348614 0.0000000) to (42.347842 73.348614 6.3363551) create_atoms CPU = 0.004 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6885161 5.8386956 6.3363551 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -73.348614 0.0000000) to (42.347842 73.348614 6.3363551) create_atoms CPU = 0.004 seconds 1610 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 ghost atom cutoff = 8 binsize = 4, bins = 11 37 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 3212 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_942420706858_005#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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.057 | 7.057 | 7.057 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12269.611 0 -12269.611 45321.774 450 0 -12998.89 0 -12998.89 -60018.608 Loop time of 25.3226 on 1 procs for 450 steps with 3212 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12269.6111514132 -12998.8782478297 -12998.8902343643 Force two-norm initial, final = 568.68508 0.29473768 Force max component initial, final = 103.87922 0.056760607 Final line search alpha, max atom move = 1.0000000 0.056760607 Iterations, force evaluations = 450 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.639 | 24.639 | 24.639 | 0.0 | 97.30 Neigh | 0.36343 | 0.36343 | 0.36343 | 0.0 | 1.44 Comm | 0.17093 | 0.17093 | 0.17093 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1488 | | | 0.59 Nlocal: 3212.00 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14085.0 ave 14085 max 14085 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: 541172.0 ave 541172 max 541172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541172 Ave neighs/atom = 168.48443 Neighbor list builds = 10 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 37 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.82 | 10.82 | 10.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 450 0 -12998.89 0 -12998.89 -60018.608 39363.409 479 0 -13038.517 0 -13038.517 -11.681468 37738.885 Loop time of 0.952034 on 1 procs for 29 steps with 3212 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 = -12998.8902343643 -13038.5146876721 -13038.516674611 Force two-norm initial, final = 2650.0657 7.7366697 Force max component initial, final = 1868.6575 4.3094720 Final line search alpha, max atom move = 0.00018216378 0.00078502971 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85546 | 0.85546 | 0.85546 | 0.0 | 89.86 Neigh | 0.070554 | 0.070554 | 0.070554 | 0.0 | 7.41 Comm | 0.0045406 | 0.0045406 | 0.0045406 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02148 | | | 2.26 Nlocal: 3212.00 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14242.0 ave 14242 max 14242 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: 553484.0 ave 553484 max 553484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553484 Ave neighs/atom = 172.31756 Neighbor list builds = 2 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 10.33 | 10.33 | 10.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13038.517 0 -13038.517 -11.681468 Loop time of 2.206e-06 on 1 procs for 0 steps with 3212 atoms 226.7% 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 | | 2.206e-06 | | |100.00 Nlocal: 3212.00 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14204.0 ave 14204 max 14204 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: 556964.0 ave 556964 max 556964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556964 Ave neighs/atom = 173.40100 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 37 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 10.33 | 10.33 | 10.33 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 -13038.517 -13038.517 41.188501 144.05864 6.360244 -11.681468 -11.681468 99.758663 48.842148 -183.64522 2.1998548 7446.0065 Loop time of 2.548e-06 on 1 procs for 0 steps with 3212 atoms 392.5% 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 | | 2.548e-06 | | |100.00 Nlocal: 3212.00 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14204.0 ave 14204 max 14204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278482.0 ave 278482 max 278482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 556964.0 ave 556964 max 556964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556964 Ave neighs/atom = 173.40100 Neighbor list builds = 0 Dangerous builds = 0 3212 -13038.516674611 eV 2.1998548188644 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26