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 = 4.097744 4.097744 4.097744 Created orthogonal box = (0 -44.888536 0) to (9.1628341 44.888536 10.037382) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4977004 5.9851382 6.6915879 Created 240 atoms using lattice units in orthogonal box = (0 -44.888536 0) to (9.1628341 44.888536 10.037382) create_atoms CPU = 0.000 seconds 240 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4977004 5.9851382 6.6915879 Created 242 atoms using lattice units in orthogonal box = (0 -44.888536 0) to (9.1628341 44.888536 10.037382) create_atoms CPU = 0.000 seconds 242 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 20 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 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 480 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_137719994600_004#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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1263.8974 0 -1263.8974 30856.416 51 0 -1341.7759 0 -1341.7759 7056.228 Loop time of 0.136547 on 1 procs for 51 steps with 480 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 = -1263.89743101306 -1341.77499581363 -1341.77592967487 Force two-norm initial, final = 136.2309 0.11783246 Force max component initial, final = 41.231169 0.025201019 Final line search alpha, max atom move = 1 0.025201019 Iterations, force evaluations = 51 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13425 | 0.13425 | 0.13425 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015131 | 0.0015131 | 0.0015131 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007845 | | | 0.57 Nlocal: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4434 ave 4434 max 4434 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: 84424 ave 84424 max 84424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84424 Ave neighs/atom = 175.88333 Neighbor list builds = 0 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1341.7759 0 -1341.7759 7056.228 8256.8749 61 0 -1342.059 0 -1342.059 45.91906 8313.5459 Loop time of 0.0188973 on 1 procs for 10 steps with 480 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 = -1341.77592967487 -1342.05896200863 -1342.05898607609 Force two-norm initial, final = 75.366926 0.58550743 Force max component initial, final = 69.781308 0.27085705 Final line search alpha, max atom move = 0.0026073271 0.00070621292 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018053 | 0.018053 | 0.018053 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018047 | 0.00018047 | 0.00018047 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006639 | | | 3.51 Nlocal: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 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: 84040 ave 84040 max 84040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84040 Ave neighs/atom = 175.08333 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.743 | 4.743 | 4.743 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1342.059 0 -1342.059 45.91906 Loop time of 6.72e-07 on 1 procs for 0 steps with 480 atoms 297.6% 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 | | 6.72e-07 | | |100.00 Nlocal: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 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: 83916 ave 83916 max 83916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83916 Ave neighs/atom = 174.825 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.743 | 4.743 | 4.743 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 -1342.059 -1342.059 9.1524789 90.559515 10.03029 45.91906 45.91906 52.140251 35.273288 50.343641 2.5754703 369.72376 Loop time of 4.91e-07 on 1 procs for 0 steps with 480 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4114 ave 4114 max 4114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41958 ave 41958 max 41958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83916 ave 83916 max 83916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83916 Ave neighs/atom = 174.825 Neighbor list builds = 0 Dangerous builds = 0 480 -1342.0589860761 eV 2.57547030498424 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00