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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -35.897097 0.0000000) to (31.087798 35.897097 6.0968188) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5798612 5.5226303 6.0968188 Created 624 atoms using lattice units in orthogonal box = (0.0000000 -35.897097 0.0000000) to (31.087798 35.897097 6.0968188) create_atoms CPU = 0.002 seconds 624 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5798612 5.5226303 6.0968188 Created 629 atoms using lattice units in orthogonal box = (0.0000000 -35.897097 0.0000000) to (31.087798 35.897097 6.0968188) create_atoms CPU = 0.002 seconds 629 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 17 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 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1253 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_266134052596_000#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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.881 | 5.881 | 5.881 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5442.0269 0 -5442.0269 15073.762 115 0 -5541.0722 0 -5541.0722 17385.273 Loop time of 3.77509 on 1 procs for 115 steps with 1253 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5442.02692722718 -5541.06700147628 -5541.07224367956 Force two-norm initial, final = 38.843587 0.23239805 Force max component initial, final = 4.9376539 0.020344989 Final line search alpha, max atom move = 0.95093779 0.019346819 Iterations, force evaluations = 115 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6474 | 3.6474 | 3.6474 | 0.0 | 96.62 Neigh | 0.092486 | 0.092486 | 0.092486 | 0.0 | 2.45 Comm | 0.019716 | 0.019716 | 0.019716 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01544 | | | 0.41 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8447.00 ave 8447 max 8447 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: 311366.0 ave 311366 max 311366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311366 Ave neighs/atom = 248.49641 Neighbor list builds = 5 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.880 | 5.880 | 5.880 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -5541.0722 0 -5541.0722 17385.273 13607.633 124 0 -5542.083 0 -5542.083 -45.955557 13740.881 Loop time of 0.242578 on 1 procs for 9 steps with 1253 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 = -5541.07224367955 -5542.08268220641 -5542.08297162493 Force two-norm initial, final = 276.55597 1.4279113 Force max component initial, final = 228.63056 1.1524179 Final line search alpha, max atom move = 0.00027031536 0.00031151626 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23693 | 0.23693 | 0.23693 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097515 | 0.00097515 | 0.00097515 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004676 | | | 1.93 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8445.00 ave 8445 max 8445 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: 311500.0 ave 311500 max 311500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311500 Ave neighs/atom = 248.60335 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 6.018 | 6.018 | 6.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5542.083 0 -5542.083 -45.955557 Loop time of 2.4e-06 on 1 procs for 0 steps with 1253 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8437.00 ave 8437 max 8437 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: 310430.0 ave 310430 max 310430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310430 Ave neighs/atom = 247.74940 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 8 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 6.018 | 6.018 | 6.018 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 -5542.083 -5542.083 31.145747 72.35793 6.0971895 -45.955557 -45.955557 -134.62155 -49.555152 46.310029 2.1846327 883.54562 Loop time of 3.568e-06 on 1 procs for 0 steps with 1253 atoms 280.3% 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 | | 3.568e-06 | | |100.00 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8437.00 ave 8437 max 8437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155215.0 ave 155215 max 155215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310430.0 ave 310430 max 310430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310430 Ave neighs/atom = 247.74940 Neighbor list builds = 0 Dangerous builds = 0 1253 -5542.08297162493 eV 2.18463272838933 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04