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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -62.700240 0.0000000) to (25.597266 62.700240 8.8671529) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1433437 5.4340208 5.9114353 Created 1198 atoms using lattice units in orthogonal box = (0.0000000 -62.700240 0.0000000) to (25.597266 62.700240 8.8671529) create_atoms CPU = 0.002 seconds 1198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1433437 5.4340208 5.9114353 Created 1206 atoms using lattice units in orthogonal box = (0.0000000 -62.700240 0.0000000) to (25.597266 62.700240 8.8671529) create_atoms CPU = 0.002 seconds 1206 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 36 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 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_262519520678_001#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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.001 | 6.001 | 6.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5888.1316 0 -5888.1316 195590.09 85 0 -8474.9266 0 -8474.9266 2938.8213 Loop time of 24.7571 on 1 procs for 85 steps with 2400 atoms 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5888.13155601023 -8474.91872245765 -8474.92657855771 Force two-norm initial, final = 3445.9701 0.26557408 Force max component initial, final = 487.27284 0.050310350 Final line search alpha, max atom move = 1.0000000 0.050310350 Iterations, force evaluations = 85 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.664 | 24.664 | 24.664 | 0.0 | 99.62 Neigh | 0.040845 | 0.040845 | 0.040845 | 0.0 | 0.16 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03708 | | | 0.15 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8269.00 ave 8269 max 8269 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: 318780.0 ave 318780 max 318780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318780 Ave neighs/atom = 132.82500 Neighbor list builds = 2 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.000 | 6.000 | 6.000 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -8474.9266 0 -8474.9266 2938.8213 28462.757 90 0 -8475.1903 0 -8475.1903 -105.84882 28524.755 Loop time of 0.936804 on 1 procs for 5 steps with 2400 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8474.92657855771 -8475.1896810256 -8475.19027740859 Force two-norm initial, final = 130.94200 4.3651253 Force max component initial, final = 127.76412 3.8183189 Final line search alpha, max atom move = 0.00014849664 0.00056700755 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93343 | 0.93343 | 0.93343 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048632 | 0.00048632 | 0.00048632 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002887 | | | 0.31 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8114.00 ave 8114 max 8114 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: 318092.0 ave 318092 max 318092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318092 Ave neighs/atom = 132.53833 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.138 | 6.138 | 6.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8475.1903 0 -8475.1903 -105.84882 Loop time of 1.971e-06 on 1 procs for 0 steps with 2400 atoms 152.2% 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 | | 1.971e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 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: 317948.0 ave 317948 max 317948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317948 Ave neighs/atom = 132.47833 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 8 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.138 | 6.138 | 6.138 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 -8475.1903 -8475.1903 25.591462 125.9214 8.8517124 -105.84882 -105.84882 -116.69568 13.242844 -214.09362 2.3910141 727.20409 Loop time of 2.28e-06 on 1 procs for 0 steps with 2400 atoms 175.4% 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 | | 2.28e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158974.0 ave 158974 max 158974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317948.0 ave 317948 max 317948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317948 Ave neighs/atom = 132.47833 Neighbor list builds = 0 Dangerous builds = 0 2400 -8475.19027740859 eV 2.39101410539747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26