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 -48.485161 0) to (59.381952 48.485161 10.037382) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7865088 6.2338064 6.6915879 Created 1659 atoms using lattice units in orthogonal box = (0 -48.485161 0) to (59.381952 48.485161 10.037382) create_atoms CPU = 0.001 seconds 1659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7865088 6.2338064 6.6915879 Created 1683 atoms using lattice units in orthogonal box = (0 -48.485161 0) to (59.381952 48.485161 10.037382) create_atoms CPU = 0.001 seconds 1683 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 = 14 22 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 27 atoms, new total = 3315 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 = 14 22 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) = 7.001 | 7.001 | 7.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9103.1804 0 -9103.1804 5553.2595 153 0 -9287.2594 0 -9287.2594 -8675.3698 Loop time of 2.352 on 1 procs for 153 steps with 3315 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9103.18043258277 -9287.25141012478 -9287.25937955304 Force two-norm initial, final = 98.191985 0.34461893 Force max component initial, final = 10.38619 0.12059534 Final line search alpha, max atom move = 0.66875497 0.080648731 Iterations, force evaluations = 153 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.208 | 2.208 | 2.208 | 0.0 | 93.88 Neigh | 0.11912 | 0.11912 | 0.11912 | 0.0 | 5.06 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01324 | | | 0.56 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10844 ave 10844 max 10844 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: 579030 ave 579030 max 579030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579030 Ave neighs/atom = 174.66968 Neighbor list builds = 7 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 = 14 22 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7 | 7 | 7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -9287.2594 0 -9287.2594 -8675.3698 57798.125 159 0 -9288.8321 0 -9288.8321 -8.3909749 57291.061 Loop time of 0.0750959 on 1 procs for 6 steps with 3315 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 = -9287.25937955306 -9288.8307675234 -9288.83206559199 Force two-norm initial, final = 557.42101 1.9014409 Force max component initial, final = 390.61674 1.1428868 Final line search alpha, max atom move = 7.6472493e-05 8.7399404e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073078 | 0.073078 | 0.073078 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032986 | 0.00032986 | 0.00032986 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001688 | | | 2.25 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10845 ave 10845 max 10845 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: 579026 ave 579026 max 579026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579026 Ave neighs/atom = 174.66848 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 = 14 22 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) = 7.265 | 7.265 | 7.265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9288.8321 0 -9288.8321 -8.3909749 Loop time of 5.71e-07 on 1 procs for 0 steps with 3315 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10857 ave 10857 max 10857 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: 580034 ave 580034 max 580034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580034 Ave neighs/atom = 174.97255 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 = 14 22 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) = 7.265 | 7.265 | 7.265 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 -9288.8321 -9288.8321 59.188565 96.506924 10.029761 -8.3909749 -8.3909749 31.84186 -31.808732 -25.206053 2.543093 2813.9819 Loop time of 4.81e-07 on 1 procs for 0 steps with 3315 atoms 415.8% 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: 3315 ave 3315 max 3315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10857 ave 10857 max 10857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290017 ave 290017 max 290017 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580034 ave 580034 max 580034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580034 Ave neighs/atom = 174.97255 Neighbor list builds = 0 Dangerous builds = 0 3315 -9288.83206559199 eV 2.54309301343644 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02