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 = 3.8903558 3.8903558 3.8903558 Created orthogonal box = (0 -77.025116 0) to (47.168058 77.025116 9.5293867) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4548094 5.501794 6.3529245 Created 2352 atoms using lattice units in orthogonal box = (0 -77.025116 0) to (47.168058 77.025116 9.5293867) create_atoms CPU = 0.002 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4548094 5.501794 6.3529245 Created 2358 atoms using lattice units in orthogonal box = (0 -77.025116 0) to (47.168058 77.025116 9.5293867) create_atoms CPU = 0.001 seconds 2358 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 12 38 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 8.15119269110024 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 4680 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_993644691224_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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17659.813 0 -17659.813 20598.576 93 0 -18244.296 0 -18244.296 -2351.3881 Loop time of 2.49277 on 1 procs for 93 steps with 4680 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 = -17659.8131827474 -18244.2793970994 -18244.2962215499 Force two-norm initial, final = 651.87717 0.45288341 Force max component initial, final = 119.09182 0.064289621 Final line search alpha, max atom move = 1 0.064289621 Iterations, force evaluations = 93 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4278 | 2.4278 | 2.4278 | 0.0 | 97.39 Neigh | 0.044012 | 0.044012 | 0.044012 | 0.0 | 1.77 Comm | 0.0092624 | 0.0092624 | 0.0092624 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01169 | | | 0.47 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14456 ave 14456 max 14456 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: 658788 ave 658788 max 658788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658788 Ave neighs/atom = 140.76667 Neighbor list builds = 2 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -18244.296 0 -18244.296 -2351.3881 69242.908 96 0 -18244.43 0 -18244.43 -99.64601 69162.673 Loop time of 0.0858869 on 1 procs for 3 steps with 4680 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18244.2962215503 -18244.4286316236 -18244.4298029331 Force two-norm initial, final = 191.85687 7.6622785 Force max component initial, final = 151.39258 5.0847845 Final line search alpha, max atom move = 0.00014084404 0.0007161616 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084153 | 0.084153 | 0.084153 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028282 | 0.00028282 | 0.00028282 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001451 | | | 1.69 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13803 ave 13803 max 13803 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: 657540 ave 657540 max 657540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657540 Ave neighs/atom = 140.5 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18244.43 0 -18244.43 -99.64601 Loop time of 5.91e-07 on 1 procs for 0 steps with 4680 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13808 ave 13808 max 13808 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: 657708 ave 657708 max 657708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657708 Ave neighs/atom = 140.5359 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 11.23 | 11.23 | 11.23 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 -18244.43 -18244.43 47.132148 154.19433 9.5166945 -99.64601 -99.64601 -117.70106 -67.564209 -113.67276 2.4397313 2047.8725 Loop time of 8.22e-07 on 1 procs for 0 steps with 4680 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13808 ave 13808 max 13808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328854 ave 328854 max 328854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 657708 ave 657708 max 657708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657708 Ave neighs/atom = 140.5359 Neighbor list builds = 0 Dangerous builds = 0 4680 -18244.4298029331 eV 2.43973130483816 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02