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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -29.728406 0.0000000) to (7.0063784 29.728406 4.0451344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6709189 4.9542577 4.0451344 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.728406 0.0000000) to (7.0063784 29.728406 4.0451344) create_atoms CPU = 0.001 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6709189 4.9542577 4.0451344 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.728406 0.0000000) to (7.0063784 29.728406 4.0451344) create_atoms CPU = 0.000 seconds 74 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 16 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 143 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -593.64359 0 -593.64359 32169.787 134 0 -623.03237 0 -623.03237 -2587.0335 Loop time of 0.318088 on 1 procs for 134 steps with 143 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 = -593.643589921492 -623.031753456741 -623.032366097922 Force two-norm initial, final = 63.179457 0.11351540 Force max component initial, final = 33.992765 0.036159201 Final line search alpha, max atom move = 1.0000000 0.036159201 Iterations, force evaluations = 134 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30656 | 0.30656 | 0.30656 | 0.0 | 96.38 Neigh | 0.004296 | 0.004296 | 0.004296 | 0.0 | 1.35 Comm | 0.0047595 | 0.0047595 | 0.0047595 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002474 | | | 0.78 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2767.00 ave 2767 max 2767 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: 22888.0 ave 22888 max 22888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22888 Ave neighs/atom = 160.05594 Neighbor list builds = 3 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134 0 -623.03237 0 -623.03237 -2587.0335 1685.1097 149 0 -623.22411 0 -623.22411 7224.3558 1671.9551 Loop time of 0.0245524 on 1 procs for 15 steps with 143 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 = -623.032366097922 -623.223983226332 -623.22410961916 Force two-norm initial, final = 25.527595 0.78696635 Force max component initial, final = 25.007251 0.49823927 Final line search alpha, max atom move = 0.0017397760 0.00086682475 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022877 | 0.022877 | 0.022877 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033524 | 0.00033524 | 0.00033524 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00134 | | | 5.46 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742.00 ave 2742 max 2742 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: 22696.0 ave 22696 max 22696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22696 Ave neighs/atom = 158.71329 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -623.22411 0 -623.22411 7224.3558 Loop time of 1.513e-06 on 1 procs for 0 steps with 143 atoms 132.2% 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 | | 1.513e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2767.00 ave 2767 max 2767 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: 22856.0 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 159.83217 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.552 | 4.552 | 4.552 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 -623.22411 -623.22411 6.9088963 59.456813 4.0701866 7224.3558 7224.3558 352.43773 20840.227 480.40228 2.3374827 956.71348 Loop time of 1.296e-06 on 1 procs for 0 steps with 143 atoms 231.5% 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 | | 1.296e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2767.00 ave 2767 max 2767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11428.0 ave 11428 max 11428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22856.0 ave 22856 max 22856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22856 Ave neighs/atom = 159.83217 Neighbor list builds = 0 Dangerous builds = 0 143 -623.22410961916 eV 2.33748266979857 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00