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 = 2.8700001 2.8700001 2.8700001 Created orthogonal box = (0.0000000 -36.302949 0.0000000) to (9.0757371 36.302949 2.8700001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6302949 3.6302949 2.8700001 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -36.302949 0.0000000) to (9.0757371 36.302949 2.8700001) create_atoms CPU = 0.001 seconds 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6302949 3.6302949 2.8700001 Created 81 atoms using lattice units in orthogonal box = (0.0000000 -36.302949 0.0000000) to (9.0757371 36.302949 2.8700001) create_atoms CPU = 0.000 seconds 81 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 3 24 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 160 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 3 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.390 | 4.390 | 4.390 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -665.47898 0 -665.47898 28533.081 57 0 -680.84373 0 -680.84373 15716.437 Loop time of 0.227352 on 1 procs for 57 steps with 160 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 = -665.478981389378 -680.843233282093 -680.843731767716 Force two-norm initial, final = 33.565083 0.068324986 Force max component initial, final = 11.863397 0.015072120 Final line search alpha, max atom move = 1.0000000 0.015072120 Iterations, force evaluations = 57 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21595 | 0.21595 | 0.21595 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066757 | 0.0066757 | 0.0066757 | 0.0 | 2.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004722 | | | 2.08 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1980.00 ave 1980 max 1980 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: 10474.0 ave 10474 max 10474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10474 Ave neighs/atom = 65.462500 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 3 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -680.84373 0 -680.84373 15716.437 1891.1924 74 0 -681.13697 0 -681.13697 6.2955852 1908.793 Loop time of 0.0379224 on 1 procs for 17 steps with 160 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -680.843731767717 -681.136693892474 -681.136968031875 Force two-norm initial, final = 41.515114 0.40441622 Force max component initial, final = 40.014744 0.16235731 Final line search alpha, max atom move = 0.0019275147 0.00031294610 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031599 | 0.031599 | 0.031599 | 0.0 | 83.33 Neigh | 0.002192 | 0.002192 | 0.002192 | 0.0 | 5.78 Comm | 0.0010127 | 0.0010127 | 0.0010127 | 0.0 | 2.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003118 | | | 8.22 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2070.00 ave 2070 max 2070 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: 10280.0 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.250000 Neighbor list builds = 1 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 3 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -681.13697 0 -681.13697 6.2955852 Loop time of 6.174e-06 on 1 procs for 0 steps with 160 atoms 129.6% 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 | | 6.174e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2070.00 ave 2070 max 2070 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: 10280.0 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.250000 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 3 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.529 | 4.529 | 4.529 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 -681.13697 -681.13697 9.0633181 73.79076 2.8541029 6.2955852 6.2955852 -35.318151 -81.317492 135.5224 2.3961383 88.567385 Loop time of 9.954e-06 on 1 procs for 0 steps with 160 atoms 200.9% 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 | | 9.954e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2070.00 ave 2070 max 2070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5140.00 ave 5140 max 5140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10280.0 ave 10280 max 10280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10280 Ave neighs/atom = 64.250000 Neighbor list builds = 0 Dangerous builds = 0 160 -681.136952031875 eV 2.39613833543614 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00