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 = 2.4599767 2.4599767 2.4599767 Created orthogonal box = (0.0000000 -28.476289 0.0000000) to (20.135777 28.476289 3.4789324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9069418 4.2501924 3.4789324 Created 268 atoms using lattice units in orthogonal box = (0.0000000 -28.476289 0.0000000) to (20.135777 28.476289 3.4789324) create_atoms CPU = 0.001 seconds 268 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9069418 4.2501924 3.4789324 Created 270 atoms using lattice units in orthogonal box = (0.0000000 -28.476289 0.0000000) to (20.135777 28.476289 3.4789324) create_atoms CPU = 0.001 seconds 270 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 16 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 534 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_677328661525_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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.914 | 4.914 | 4.914 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4921.1898 0 -4921.1898 1246938.8 217 0 -6761.0263 0 -6761.0263 101986.25 Loop time of 14.7493 on 1 procs for 217 steps with 534 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 = -4921.18981321953 -6761.01967988475 -6761.02632123711 Force two-norm initial, final = 6515.6093 0.80467069 Force max component initial, final = 1722.7496 0.16424810 Final line search alpha, max atom move = 0.34137609 0.056070375 Iterations, force evaluations = 217 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.685 | 14.685 | 14.685 | 0.0 | 99.56 Neigh | 0.029503 | 0.029503 | 0.029503 | 0.0 | 0.20 Comm | 0.020883 | 0.020883 | 0.020883 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01395 | | | 0.09 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 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: 132272.0 ave 132272 max 132272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132272 Ave neighs/atom = 247.70037 Neighbor list builds = 4 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.914 | 4.914 | 4.914 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217 0 -6761.0263 0 -6761.0263 101986.25 3989.5854 245 0 -6770.3799 0 -6770.3799 -3447.1907 4045.7268 Loop time of 1.26635 on 1 procs for 28 steps with 534 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 = -6761.0263212371 -6770.37402503935 -6770.37993631146 Force two-norm initial, final = 733.36865 19.120997 Force max component initial, final = 563.93712 13.927532 Final line search alpha, max atom move = 0.00051389142 0.0071572391 Iterations, force evaluations = 28 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2492 | 1.2492 | 1.2492 | 0.0 | 98.64 Neigh | 0.0076438 | 0.0076438 | 0.0076438 | 0.0 | 0.60 Comm | 0.001737 | 0.001737 | 0.001737 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00779 | | | 0.62 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 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: 132008.0 ave 132008 max 132008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132008 Ave neighs/atom = 247.20599 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.052 | 5.052 | 5.052 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6770.3799 0 -6770.3799 -3447.1907 Loop time of 2.349e-06 on 1 procs for 0 steps with 534 atoms 170.3% 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 | | 2.349e-06 | | |100.00 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 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: 132008.0 ave 132008 max 132008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132008 Ave neighs/atom = 247.20599 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 5.052 | 5.052 | 5.052 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 -6770.3799 -6770.3799 19.796054 57.931271 3.5278075 -3447.1907 -3447.1907 -75.316481 -5610.32 -4655.9357 1.9224523 1476.986 Loop time of 2.771e-06 on 1 procs for 0 steps with 534 atoms 252.6% 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 | | 2.771e-06 | | |100.00 Nlocal: 534.000 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66004.0 ave 66004 max 66004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132008.0 ave 132008 max 132008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132008 Ave neighs/atom = 247.20599 Neighbor list builds = 0 Dangerous builds = 0 534 -6770.37993631147 eV 1.92245225210512 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16