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 = 3.6584036 3.6584036 3.6584036 Created orthogonal box = (0.0000000 -73.350764 0.0000000) to (42.349083 73.350764 6.3365409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6886828 5.8388668 6.3365409 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -73.350764 0.0000000) to (42.349083 73.350764 6.3365409) create_atoms CPU = 0.003 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6886828 5.8388668 6.3365409 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -73.350764 0.0000000) to (42.349083 73.350764 6.3365409) create_atoms CPU = 0.003 seconds 1610 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3218 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_143977152728_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.651 | 6.651 | 6.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11589.15 0 -11589.15 69269.781 427 0 -12643.015 0 -12643.015 -50014.516 Loop time of 19.1608 on 1 procs for 427 steps with 3218 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11589.150143424 -12643.0036793622 -12643.0154471851 Force two-norm initial, final = 1438.8693 0.49114332 Force max component initial, final = 281.34195 0.15335998 Final line search alpha, max atom move = 0.87156323 0.13366292 Iterations, force evaluations = 427 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.64 | 18.64 | 18.64 | 0.0 | 97.28 Neigh | 0.25415 | 0.25415 | 0.25415 | 0.0 | 1.33 Comm | 0.13495 | 0.13495 | 0.13495 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1322 | | | 0.69 Nlocal: 3218.00 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12487.0 ave 12487 max 12487 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: 439052.0 ave 439052 max 439052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439052 Ave neighs/atom = 136.43630 Neighbor list builds = 9 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.650 | 6.650 | 6.650 Mbytes Step Temp E_pair E_mol TotEng Press Volume 427 0 -12643.015 0 -12643.015 -50014.516 39366.871 454 0 -12672.88 0 -12672.88 2.215289 37943.095 Loop time of 0.773689 on 1 procs for 27 steps with 3218 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12643.0154471851 -12672.8723723312 -12672.8800458106 Force two-norm initial, final = 2219.6894 6.1279458 Force max component initial, final = 1630.5816 1.2801007 Final line search alpha, max atom move = 6.2962039e-05 8.0597749e-05 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68922 | 0.68922 | 0.68922 | 0.0 | 89.08 Neigh | 0.059161 | 0.059161 | 0.059161 | 0.0 | 7.65 Comm | 0.0040099 | 0.0040099 | 0.0040099 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0213 | | | 2.75 Nlocal: 3218.00 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12572.0 ave 12572 max 12572 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: 456532.0 ave 456532 max 456532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456532 Ave neighs/atom = 141.86824 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.788 | 6.788 | 6.788 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12672.88 0 -12672.88 2.215289 Loop time of 2.191e-06 on 1 procs for 0 steps with 3218 atoms 182.6% 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 | | 2.191e-06 | | |100.00 Nlocal: 3218.00 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12556.0 ave 12556 max 12556 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: 456142.0 ave 456142 max 456142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456142 Ave neighs/atom = 141.74705 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.788 | 6.788 | 6.788 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 -12672.88 -12672.88 41.240158 144.64349 6.3608264 2.215289 2.215289 52.637837 -1.2233846 -44.768586 2.2323496 7891.4067 Loop time of 2.466e-06 on 1 procs for 0 steps with 3218 atoms 283.9% 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 | | 2.466e-06 | | |100.00 Nlocal: 3218.00 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12556.0 ave 12556 max 12556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228071.0 ave 228071 max 228071 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456142.0 ave 456142 max 456142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456142 Ave neighs/atom = 141.74705 Neighbor list builds = 0 Dangerous builds = 0 3218 -12672.8800458106 eV 2.23234956806822 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20