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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -40.223950 0.0000000) to (20.111975 40.223950 3.1409628) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4148238 4.4148238 3.1409628 Created 164 atoms using lattice units in orthogonal box = (0.0000000 -40.223950 0.0000000) to (20.111975 40.223950 3.1409628) create_atoms CPU = 0.001 seconds 164 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4148238 4.4148238 3.1409628 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -40.223950 0.0000000) to (20.111975 40.223950 3.1409628) create_atoms CPU = 0.000 seconds 165 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 14 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 326 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_666830945336_004#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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 4.889 | 4.889 | 4.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1460.8133 0 -1460.8133 258542.51 98 0 -2192.4401 0 -2192.4401 -6019.6251 Loop time of 2.32409 on 1 procs for 98 steps with 326 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1460.81330978952 -2192.43822723928 -2192.44007924102 Force two-norm initial, final = 1924.5930 0.23386519 Force max component initial, final = 940.78236 0.037880633 Final line search alpha, max atom move = 1.0000000 0.037880633 Iterations, force evaluations = 98 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2594 | 2.2594 | 2.2594 | 0.0 | 97.22 Neigh | 0.031535 | 0.031535 | 0.031535 | 0.0 | 1.36 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01019 | | | 0.44 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7271.00 ave 7271 max 7271 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: 132306.0 ave 132306 max 132306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132306 Ave neighs/atom = 405.84663 Neighbor list builds = 2 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.888 | 4.888 | 4.888 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -2192.4401 0 -2192.4401 -6019.6251 5081.9716 179 0 -2200.5097 0 -2200.5097 -391.4836 5062.9256 Loop time of 0.940743 on 1 procs for 81 steps with 326 atoms 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2192.44007924102 -2200.50873953284 -2200.50968597379 Force two-norm initial, final = 170.89255 4.5437857 Force max component initial, final = 151.18790 3.0115991 Final line search alpha, max atom move = 0.00028907223 0.00087056968 Iterations, force evaluations = 81 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8895 | 0.8895 | 0.8895 | 0.0 | 94.55 Neigh | 0.016713 | 0.016713 | 0.016713 | 0.0 | 1.78 Comm | 0.0064533 | 0.0064533 | 0.0064533 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02808 | | | 2.98 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7151.00 ave 7151 max 7151 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: 133770.0 ave 133770 max 133770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133770 Ave neighs/atom = 410.33742 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.026 | 5.026 | 5.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2200.5097 0 -2200.5097 -391.4836 Loop time of 2.055e-06 on 1 procs for 0 steps with 326 atoms 146.0% 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 | | 2.055e-06 | | |100.00 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135.00 ave 7135 max 7135 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: 134000.0 ave 134000 max 134000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134000 Ave neighs/atom = 411.04294 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.026 | 5.026 | 5.026 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 -2200.5097 -2200.5097 20.718283 82.66371 2.9561937 -391.4836 -391.4836 261.18214 -538.66678 -896.96617 2.6310972 158.81747 Loop time of 2.379e-06 on 1 procs for 0 steps with 326 atoms 210.2% 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 | | 2.379e-06 | | |100.00 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7135.00 ave 7135 max 7135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67000.0 ave 67000 max 67000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134000.0 ave 134000 max 134000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134000 Ave neighs/atom = 411.04294 Neighbor list builds = 0 Dangerous builds = 0 326 -2200.50968597378 eV 2.63109720123684 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03