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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -33.149230 0.0000000) to (23.440045 33.149230 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5480685 4.9476463 4.0498230 Created 268 atoms using lattice units in orthogonal box = (0.0000000 -33.149230 0.0000000) to (23.440045 33.149230 4.0498230) create_atoms CPU = 0.001 seconds 268 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5480685 4.9476463 4.0498230 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -33.149230 0.0000000) to (23.440045 33.149230 4.0498230) create_atoms CPU = 0.001 seconds 270 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 ghost atom cutoff = 6 binsize = 3, bins = 8 23 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 536 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_179158257180_001#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 ghost atom cutoff = 6 binsize = 3, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1610.3794 0 -1610.3794 167234.06 81 0 -2286.0033 0 -2286.0033 9804.4752 Loop time of 2.02507 on 1 procs for 81 steps with 536 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 = -1610.37944535414 -2286.00142452892 -2286.00332998845 Force two-norm initial, final = 1206.9363 0.15837297 Force max component initial, final = 298.71926 0.036094181 Final line search alpha, max atom move = 1.0000000 0.036094181 Iterations, force evaluations = 81 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0129 | 2.0129 | 2.0129 | 0.0 | 99.40 Neigh | 0.0052754 | 0.0052754 | 0.0052754 | 0.0 | 0.26 Comm | 0.003325 | 0.003325 | 0.003325 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003538 | | | 0.17 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2792.00 ave 2792 max 2792 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: 34776.0 ave 34776 max 34776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34776 Ave neighs/atom = 64.880597 Neighbor list builds = 2 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 ghost atom cutoff = 6 binsize = 3, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.465 | 4.465 | 4.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -2286.0033 0 -2286.0033 9804.4752 6293.5825 89 0 -2286.2701 0 -2286.2701 -48.395206 6329.18 Loop time of 0.152583 on 1 procs for 8 steps with 536 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 = -2286.00332998845 -2286.27000265583 -2286.27006390138 Force two-norm initial, final = 86.303034 0.58265508 Force max component initial, final = 82.690022 0.34670280 Final line search alpha, max atom move = 0.00085162847 0.00029526198 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15121 | 0.15121 | 0.15121 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023089 | 0.00023089 | 0.00023089 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001138 | | | 0.75 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812.00 ave 2812 max 2812 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: 34608.0 ave 34608 max 34608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34608 Ave neighs/atom = 64.567164 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 ghost atom cutoff = 6 binsize = 3, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2286.2701 0 -2286.2701 -48.395206 Loop time of 1.695e-06 on 1 procs for 0 steps with 536 atoms 177.0% 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 | | 1.695e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788.00 ave 2788 max 2788 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: 34472.0 ave 34472 max 34472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34472 Ave neighs/atom = 64.313433 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 ghost atom cutoff = 6 binsize = 3, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.603 | 4.603 | 4.603 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 -2286.2701 -2286.2701 23.406527 66.734892 4.0518887 -48.395206 -48.395206 -87.183676 -88.34252 30.340579 2.2755504 510.12898 Loop time of 1.576e-06 on 1 procs for 0 steps with 536 atoms 126.9% 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 | | 1.576e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788.00 ave 2788 max 2788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17236.0 ave 17236 max 17236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34472.0 ave 34472 max 34472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34472 Ave neighs/atom = 64.313433 Neighbor list builds = 0 Dangerous builds = 0 536 -2286.27006390138 eV 2.27555039139601 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02