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 -33.113713 0.0000000) to (23.412908 33.113713 4.0451344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5428031 4.9419183 4.0451344 Created 269 atoms using lattice units in orthogonal box = (0.0000000 -33.113713 0.0000000) to (23.412908 33.113713 4.0451344) create_atoms CPU = 0.001 seconds 269 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5428031 4.9419183 4.0451344 Created 269 atoms using lattice units in orthogonal box = (0.0000000 -33.113713 0.0000000) to (23.412908 33.113713 4.0451344) create_atoms CPU = 0.001 seconds 269 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 = 7 17 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 6 atoms, new total = 532 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 = 7 17 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) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2208.3565 0 -2208.3565 18303.656 331 0 -2324.8501 0 -2324.8501 -8967.0689 Loop time of 2.67443 on 1 procs for 331 steps with 532 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 = -2208.35645784833 -2324.84775692871 -2324.85007140905 Force two-norm initial, final = 111.61471 0.23357695 Force max component initial, final = 29.635248 0.058036831 Final line search alpha, max atom move = 0.88740251 0.051502030 Iterations, force evaluations = 331 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5861 | 2.5861 | 2.5861 | 0.0 | 96.70 Neigh | 0.051593 | 0.051593 | 0.051593 | 0.0 | 1.93 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01508 | | | 0.56 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4993.00 ave 4993 max 4993 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: 85142.0 ave 85142 max 85142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85142 Ave neighs/atom = 160.04135 Neighbor list builds = 10 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 = 7 17 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 : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331 0 -2324.8501 0 -2324.8501 -8967.0689 6272.291 348 0 -2326.117 0 -2326.117 9432.2008 6209.1842 Loop time of 0.0819177 on 1 procs for 17 steps with 532 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 = -2324.85007140904 -2326.11490967042 -2326.11696755371 Force two-norm initial, final = 156.52617 1.9583483 Force max component initial, final = 156.52226 0.59390230 Final line search alpha, max atom move = 0.00025517692 0.00015155016 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078384 | 0.078384 | 0.078384 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063409 | 0.00063409 | 0.00063409 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002899 | | | 3.54 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4953.00 ave 4953 max 4953 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: 84746.0 ave 84746 max 84746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84746 Ave neighs/atom = 159.29699 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 = 6 17 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2326.117 0 -2326.117 9432.2008 Loop time of 1.717e-06 on 1 procs for 0 steps with 532 atoms 116.5% 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 | | 1.717e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4988.00 ave 4988 max 4988 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: 85574.0 ave 85574 max 85574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85574 Ave neighs/atom = 160.85338 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 = 6 17 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) = 4.645 | 4.645 | 4.645 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 -2326.117 -2326.117 23.023197 66.227426 4.0722183 9432.2008 9432.2008 150.69578 28239.406 -93.498896 2.2999527 3244.9431 Loop time of 1.518e-06 on 1 procs for 0 steps with 532 atoms 197.6% 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 | | 1.518e-06 | | |100.00 Nlocal: 532.000 ave 532 max 532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4988.00 ave 4988 max 4988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42787.0 ave 42787 max 42787 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85574.0 ave 85574 max 85574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85574 Ave neighs/atom = 160.85338 Neighbor list builds = 0 Dangerous builds = 0 532 -2326.11696755371 eV 2.29995272445205 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03