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 = 3.1666864 3.1666864 3.1666864 Created orthogonal box = (0.0000000 -54.112361 0.0000000) to (27.056180 54.112361 3.1666864) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0769587 4.0769587 3.1666864 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -54.112361 0.0000000) to (27.056180 54.112361 3.1666864) create_atoms CPU = 0.001 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0769587 4.0769587 3.1666864 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -54.112361 0.0000000) to (27.056180 54.112361 3.1666864) create_atoms CPU = 0.000 seconds 293 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 33 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 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 582 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_560387080449_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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 81.394732 0 81.394732 -144.69301 195 0 22.006362 0 22.006362 4062.7669 Loop time of 73.8617 on 1 procs for 195 steps with 582 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 81.3947320174332 22.0063802948443 22.00636207364 Force two-norm initial, final = 57.711911 0.013614368 Force max component initial, final = 22.657999 0.0017130996 Final line search alpha, max atom move = 1.0000000 0.0017130996 Iterations, force evaluations = 195 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.814 | 73.814 | 73.814 | 0.0 | 99.94 Neigh | 0.013271 | 0.013271 | 0.013271 | 0.0 | 0.02 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01619 | | | 0.02 Nlocal: 582.000 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286.00 ave 4286 max 4286 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: 37526.0 ave 37526 max 37526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37526 Ave neighs/atom = 64.477663 Neighbor list builds = 4 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.498 | 4.498 | 4.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195 0 22.006362 0 22.006362 4062.7669 9272.5252 201 0 21.892724 0 21.892724 -0.23800176 9286.9775 Loop time of 2.36439 on 1 procs for 6 steps with 582 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 = 22.00636207364 21.892730507465 21.8927242748448 Force two-norm initial, final = 65.725728 0.21375610 Force max component initial, final = 64.253432 0.082399534 Final line search alpha, max atom move = 0.0044349407 0.00036543705 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3622 | 2.3622 | 2.3622 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035487 | 0.00035487 | 0.00035487 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001848 | | | 0.08 Nlocal: 582.000 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338.00 ave 4338 max 4338 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: 37480.0 ave 37480 max 37480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37480 Ave neighs/atom = 64.398625 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.636 | 4.636 | 4.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 21.892724 0 21.892724 -0.23800176 Loop time of 2.137e-06 on 1 procs for 0 steps with 582 atoms 187.2% 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 | | 2.137e-06 | | |100.00 Nlocal: 582.000 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4356.00 ave 4356 max 4356 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: 37448.0 ave 37448 max 37448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37448 Ave neighs/atom = 64.343643 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 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) = 4.636 | 4.636 | 4.636 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 21.892724 21.892724 27.043467 108.60254 3.1620741 -0.23800176 -0.23800176 12.117208 1.3635357 -14.194749 2.4890344 361.74283 Loop time of 2.297e-06 on 1 procs for 0 steps with 582 atoms 174.1% 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 | | 2.297e-06 | | |100.00 Nlocal: 582.000 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4356.00 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18724.0 ave 18724 max 18724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37448.0 ave 37448 max 37448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37448 Ave neighs/atom = 64.343643 Neighbor list builds = 0 Dangerous builds = 0 582 -3980.54893179871 eV 2.4890344335595 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:17