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 = 3.5200135 3.5200135 3.5200135 Created orthogonal box = (0.0000000 -39.358467 0.0000000) to (7.8709895 39.358467 3.5200135) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7225937 4.7225937 3.5200135 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -39.358467 0.0000000) to (7.8709895 39.358467 3.5200135) create_atoms CPU = 0.001 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7225937 4.7225937 3.5200135 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -39.358467 0.0000000) to (7.8709895 39.358467 3.5200135) create_atoms CPU = 0.000 seconds 102 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 19 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 196 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_871937946490_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.464 | 4.464 | 4.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -864.91066 0 -864.91066 -5773.2559 69 0 -867.22975 0 -867.22975 -17767.279 Loop time of 0.324319 on 1 procs for 69 steps with 196 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 = -864.91066172897 -867.22900297177 -867.229750321797 Force two-norm initial, final = 2.4219767 0.084334028 Force max component initial, final = 1.1692088 0.011213556 Final line search alpha, max atom move = 1.0000000 0.011213556 Iterations, force evaluations = 69 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31501 | 0.31501 | 0.31501 | 0.0 | 97.13 Neigh | 0.0026706 | 0.0026706 | 0.0026706 | 0.0 | 0.82 Comm | 0.004567 | 0.004567 | 0.004567 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002071 | | | 0.64 Nlocal: 196.000 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4370.00 ave 4370 max 4370 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: 43692.0 ave 43692 max 43692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43692 Ave neighs/atom = 222.91837 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -867.22975 0 -867.22975 -17767.279 2180.9306 76 0 -867.32495 0 -867.32495 -3915.3315 2163.428 Loop time of 0.0231669 on 1 procs for 7 steps with 196 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 = -867.229750321796 -867.324426545773 -867.324948866056 Force two-norm initial, final = 30.773704 0.89806434 Force max component initial, final = 23.779940 0.72810721 Final line search alpha, max atom move = 0.00088735524 0.00064608974 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021789 | 0.021789 | 0.021789 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028364 | 0.00028364 | 0.00028364 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001094 | | | 4.72 Nlocal: 196.000 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4196.00 ave 4196 max 4196 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: 43488.0 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 221.87755 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.601 | 4.601 | 4.601 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -867.32495 0 -867.32495 -3915.3315 Loop time of 1.979e-06 on 1 procs for 0 steps with 196 atoms 151.6% 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 | | 1.979e-06 | | |100.00 Nlocal: 196.000 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4196.00 ave 4196 max 4196 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: 43504.0 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 221.95918 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.601 | 4.601 | 4.601 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 -867.32495 -867.32495 7.8582984 78.716935 3.4974036 -3915.3315 -3915.3315 -373.18077 -10837.061 -535.75306 2.2611463 151.82474 Loop time of 2.833e-06 on 1 procs for 0 steps with 196 atoms 176.5% 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 | | 2.833e-06 | | |100.00 Nlocal: 196.000 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4196.00 ave 4196 max 4196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21752.0 ave 21752 max 21752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43504.0 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 221.95918 Neighbor list builds = 0 Dangerous builds = 0 196 -861.981714122669 eV 2.26114634700336 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00