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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -55.039998 0.0000000) to (27.518192 55.039998 3.6133157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7445159 4.7445159 3.6133157 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -55.039998 0.0000000) to (27.518192 55.039998 3.6133157) create_atoms CPU = 0.002 seconds 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7445159 4.7445159 3.6133157 Created 465 atoms using lattice units in orthogonal box = (0.0000000 -55.039998 0.0000000) to (27.518192 55.039998 3.6133157) create_atoms CPU = 0.002 seconds 465 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 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 920 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_380272712420_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3217.088 0 -3217.088 7615.8714 61 0 -3244.6293 0 -3244.6293 -4221.1714 Loop time of 15.9115 on 1 procs for 61 steps with 920 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3217.08803259789 -3244.62638079286 -3244.62929431741 Force two-norm initial, final = 49.307248 0.17816084 Force max component initial, final = 10.912231 0.057145424 Final line search alpha, max atom move = 1.0000000 0.057145424 Iterations, force evaluations = 61 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.85 | 15.85 | 15.85 | 0.0 | 99.62 Neigh | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.14 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01569 | | | 0.10 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8217.00 ave 8217 max 8217 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: 161786.0 ave 161786 max 161786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161786 Ave neighs/atom = 175.85435 Neighbor list builds = 1 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 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -3244.6293 0 -3244.6293 -4221.1714 10945.465 64 0 -3244.6804 0 -3244.6804 38.992792 10911.983 Loop time of 0.807428 on 1 procs for 3 steps with 920 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3244.62929431741 -3244.67803013213 -3244.68036694087 Force two-norm initial, final = 44.736896 0.18326626 Force max component initial, final = 34.323297 0.037407396 Final line search alpha, max atom move = 0.00028166441 1.0536332e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80369 | 0.80369 | 0.80369 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092029 | 0.00092029 | 0.00092029 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002819 | | | 0.35 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430.00 ave 7430 max 7430 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: 161634.0 ave 161634 max 161634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161634 Ave neighs/atom = 175.68913 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 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.156 | 5.156 | 5.156 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3244.6804 0 -3244.6804 38.992792 Loop time of 6.575e-06 on 1 procs for 0 steps with 920 atoms 167.3% 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 | | 6.575e-06 | | |100.00 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430.00 ave 7430 max 7430 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: 161758.0 ave 161758 max 161758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161758 Ave neighs/atom = 175.82391 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 ghost atom cutoff = 8 binsize = 4, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.156 | 5.156 | 5.156 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 -3244.6804 -3244.6804 27.502772 110.08 3.6042823 38.992792 38.992792 -1.9529764 117.93736 0.99399044 2.2864218 468.0251 Loop time of 7.107e-06 on 1 procs for 0 steps with 920 atoms 295.5% 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 | | 7.107e-06 | | |100.00 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430.00 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80879.0 ave 80879 max 80879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161758.0 ave 161758 max 161758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161758 Ave neighs/atom = 175.82391 Neighbor list builds = 0 Dangerous builds = 0 920 -3244.68036694087 eV 2.28642180445611 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17