LAMMPS (23 Jun 2022) 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 = 4.0800534 4.0800534 4.0800534 Created orthogonal box = (0 -70.668598 0) to (28.850334 70.668598 9.994049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9240802 6.1246118 6.6626993 Created 1196 atoms using lattice units in orthogonal box = (0 -70.668598 0) to (28.850334 70.668598 9.994049) create_atoms CPU = 0.001 seconds 1196 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9240802 6.1246118 6.6626993 Created 1204 atoms using lattice units in orthogonal box = (0 -70.668598 0) to (28.850334 70.668598 9.994049) create_atoms CPU = 0.001 seconds 1204 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 7 34 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 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2400 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_684444719999_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.082 | 6.082 | 6.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8892.8678 0 -8892.8678 44078.811 58 0 -9416.9183 0 -9416.9183 4179.4084 Loop time of 0.731338 on 1 procs for 58 steps with 2400 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8892.86781993079 -9416.90903498456 -9416.9182811479 Force two-norm initial, final = 586.72915 0.23903352 Force max component initial, final = 214.31775 0.023303381 Final line search alpha, max atom move = 1 0.023303381 Iterations, force evaluations = 58 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69237 | 0.69237 | 0.69237 | 0.0 | 94.67 Neigh | 0.03249 | 0.03249 | 0.03249 | 0.0 | 4.44 Comm | 0.0031217 | 0.0031217 | 0.0031217 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00336 | | | 0.46 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9298 ave 9298 max 9298 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: 337678 ave 337678 max 337678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 337678 Ave neighs/atom = 140.69917 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.082 | 6.082 | 6.082 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -9416.9183 0 -9416.9183 4179.4084 40751.987 64 0 -9417.3153 0 -9417.3153 141.98872 40849.974 Loop time of 0.0688473 on 1 procs for 6 steps with 2400 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9416.91828114787 -9417.30689290693 -9417.3152988079 Force two-norm initial, final = 207.84584 6.6677307 Force max component initial, final = 184.7172 5.353864 Final line search alpha, max atom move = 1.9835586e-05 0.00010619703 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067236 | 0.067236 | 0.067236 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028018 | 0.00028018 | 0.00028018 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001331 | | | 1.93 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9293 ave 9293 max 9293 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: 338478 ave 338478 max 338478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338478 Ave neighs/atom = 141.0325 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 7 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.327 | 6.327 | 6.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9417.3153 0 -9417.3153 141.98872 Loop time of 4.81e-07 on 1 procs for 0 steps with 2400 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 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: 338446 ave 338446 max 338446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338446 Ave neighs/atom = 141.01917 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 7 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.327 | 6.327 | 6.327 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 -9417.3153 -9417.3153 28.822949 142.10465 9.9734424 141.98872 141.98872 209.78453 88.096679 128.08495 2.7281702 1308.5964 Loop time of 4.779e-06 on 1 procs for 0 steps with 2400 atoms 104.6% 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 | | 4.779e-06 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169223 ave 169223 max 169223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 338446 ave 338446 max 338446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338446 Ave neighs/atom = 141.01917 Neighbor list builds = 0 Dangerous builds = 0 2400 -9417.3152988079 eV 2.72817019823677 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00