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 = 4.0501807 4.0501807 4.0501807 Created orthogonal box = (0.0000000 -72.903253 0.0000000) to (51.550385 72.903253 5.7278205) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0006695 6.7503012 5.7278205 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -72.903253 0.0000000) to (51.550385 72.903253 5.7278205) create_atoms CPU = 0.004 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0006695 6.7503012 5.7278205 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -72.903253 0.0000000) to (51.550385 72.903253 5.7278205) create_atoms CPU = 0.003 seconds 1298 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 = 8.4039288 ghost atom cutoff = 8.4039288 binsize = 4.2019644, bins = 13 35 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 8.403928756713867 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2584 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_131650261510_005#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 = 8.4039288 ghost atom cutoff = 8.4039288 binsize = 4.2019644, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.403928756713867 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) = 6.135 | 6.135 | 6.135 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9028.6752 0 -9028.6752 8808.9874 94 0 -9241.3067 0 -9241.3067 2265.4016 Loop time of 3.38507 on 1 procs for 94 steps with 2584 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 = -9028.67517855087 -9241.2984567967 -9241.3067199802 Force two-norm initial, final = 199.73950 0.18665875 Force max component initial, final = 41.050292 0.018189472 Final line search alpha, max atom move = 1.0000000 0.018189472 Iterations, force evaluations = 94 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2746 | 3.2746 | 3.2746 | 0.0 | 96.74 Neigh | 0.069124 | 0.069124 | 0.069124 | 0.0 | 2.04 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02001 | | | 0.59 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648.0 ave 12648 max 12648 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: 361964.0 ave 361964 max 361964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361964 Ave neighs/atom = 140.07895 Neighbor list builds = 3 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 = 8.4039288 ghost atom cutoff = 8.4039288 binsize = 4.2019644, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.403928756713867 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.147 | 6.147 | 6.147 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -9241.3067 0 -9241.3067 2265.4016 43052.485 99 0 -9241.5084 0 -9241.5084 185.30247 43173.141 Loop time of 0.896481 on 1 procs for 5 steps with 2584 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9241.30671998019 -9241.50840880592 -9241.50840880592 Force two-norm initial, final = 120.99948 9.3215068 Force max component initial, final = 108.06812 7.6840768 Final line search alpha, max atom move = 1.1049416e-10 8.4904563e-10 Iterations, force evaluations = 5 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87103 | 0.87103 | 0.87103 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045192 | 0.0045192 | 0.0045192 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02093 | | | 2.33 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648.0 ave 12648 max 12648 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: 361976.0 ave 361976 max 361976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361976 Ave neighs/atom = 140.08359 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 = 8.4039288 ghost atom cutoff = 8.4039288 binsize = 4.2019644, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.403928756713867 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) = 6.285 | 6.285 | 6.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9241.5084 0 -9241.5084 185.30247 Loop time of 1.734e-06 on 1 procs for 0 steps with 2584 atoms 115.3% 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 | | 1.734e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648.0 ave 12648 max 12648 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: 361780.0 ave 361780 max 361780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361780 Ave neighs/atom = 140.00774 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 = 8.4039288 ghost atom cutoff = 8.4039288 binsize = 4.2019644, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.403928756713867 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) = 6.285 | 6.285 | 6.285 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 -9241.5084 -9241.5084 51.553767 146.38973 5.7206137 185.30247 185.30247 165.73816 286.30051 103.86873 2.6904755 1391.2823 Loop time of 2.023e-06 on 1 procs for 0 steps with 2584 atoms 197.7% 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 | | 2.023e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12648.0 ave 12648 max 12648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180890.0 ave 180890 max 180890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361780.0 ave 361780 max 361780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361780 Ave neighs/atom = 140.00774 Neighbor list builds = 0 Dangerous builds = 0 2584 -9241.50594451149 eV 2.69047545872684 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04