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 -35.900617 0.0000000) to (17.948549 35.900617 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1419728 4.1419728 3.5200000 Created 209 atoms using lattice units in orthogonal box = (0.0000000 -35.900617 0.0000000) to (17.948549 35.900617 3.5200000) create_atoms CPU = 0.001 seconds 209 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1419728 4.1419728 3.5200000 Created 209 atoms using lattice units in orthogonal box = (0.0000000 -35.900617 0.0000000) to (17.948549 35.900617 3.5200000) create_atoms CPU = 0.001 seconds 209 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 ghost atom cutoff = 6 binsize = 3, bins = 6 24 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 409 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_444394830472_001#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 ghost atom cutoff = 6 binsize = 3, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1789.8842 0 -1789.8842 6066.0043 23 0 -1804.6536 0 -1804.6536 -5625.4944 Loop time of 0.93861 on 1 procs for 23 steps with 409 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 = -1789.884234105 -1804.65307934282 -1804.65361737564 Force two-norm initial, final = 38.087274 0.55047397 Force max component initial, final = 12.624316 0.13464037 Final line search alpha, max atom move = 1.0000000 0.13464037 Iterations, force evaluations = 23 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93055 | 0.93055 | 0.93055 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043283 | 0.0043283 | 0.0043283 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003734 | | | 0.40 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162.00 ave 3162 max 3162 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: 31562.0 ave 31562 max 31562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31562 Ave neighs/atom = 77.168704 Neighbor list builds = 0 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 ghost atom cutoff = 6 binsize = 3, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -1804.6536 0 -1804.6536 -5625.4944 4536.3224 26 0 -1804.6827 0 -1804.6827 -38.361671 4521.7311 Loop time of 0.119169 on 1 procs for 3 steps with 409 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 = -1804.65361737564 -1804.68234344288 -1804.68268566992 Force two-norm initial, final = 25.071037 0.58425478 Force max component initial, final = 18.627949 0.17235394 Final line search alpha, max atom move = 0.0011070970 0.00019081253 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11674 | 0.11674 | 0.11674 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052649 | 0.00052649 | 0.00052649 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001904 | | | 1.60 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162.00 ave 3162 max 3162 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: 31648.0 ave 31648 max 31648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31648 Ave neighs/atom = 77.378973 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 ghost atom cutoff = 6 binsize = 3, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.584 | 4.584 | 4.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1804.6827 0 -1804.6827 -38.361671 Loop time of 8.059e-06 on 1 procs for 0 steps with 409 atoms 173.7% 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 | | 8.059e-06 | | |100.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162.00 ave 3162 max 3162 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: 31654.0 ave 31654 max 31654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31654 Ave neighs/atom = 77.393643 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 ghost atom cutoff = 6 binsize = 3, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.584 | 4.584 | 4.584 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 -1804.6827 -1804.6827 17.928117 71.801235 3.5126765 -38.361671 -38.361671 -61.00033 -109.52942 55.444741 2.303982 355.34234 Loop time of 6.715e-06 on 1 procs for 0 steps with 409 atoms 297.8% 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 | | 6.715e-06 | | |100.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162.00 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15827.0 ave 15827 max 15827 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31654.0 ave 31654 max 31654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31654 Ave neighs/atom = 77.393643 Neighbor list builds = 0 Dangerous builds = 0 409 -1804.68268566992 eV 2.30398201006525 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01