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 = 3.6200001 3.6200001 3.6200001 Created orthogonal box = (0.0000000 -62.284456 0.0000000) to (31.140418 62.284456 3.6200001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0497975 5.0497975 3.6200001 Created 593 atoms using lattice units in orthogonal box = (0.0000000 -62.284456 0.0000000) to (31.140418 62.284456 3.6200001) create_atoms CPU = 0.003 seconds 593 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0497975 5.0497975 3.6200001 Created 593 atoms using lattice units in orthogonal box = (0.0000000 -62.284456 0.0000000) to (31.140418 62.284456 3.6200001) create_atoms CPU = 0.002 seconds 593 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 = 8 32 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1176 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_803527979660_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 = 8 32 1 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) = 5.459 | 5.459 | 5.459 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4137.1372 0 -4137.1372 1158.8162 28 0 -4153.4538 0 -4153.4538 -5115.1728 Loop time of 1.16132 on 1 procs for 28 steps with 1176 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 = -4137.13721410207 -4153.45111765619 -4153.45375330886 Force two-norm initial, final = 19.963606 0.21859754 Force max component initial, final = 5.8314389 0.085921781 Final line search alpha, max atom move = 1.0000000 0.085921781 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 96.17 Neigh | 0.026987 | 0.026987 | 0.026987 | 0.0 | 2.32 Comm | 0.010023 | 0.010023 | 0.010023 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007443 | | | 0.64 Nlocal: 1176.00 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8779.00 ave 8779 max 8779 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: 204644.0 ave 204644 max 204644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204644 Ave neighs/atom = 174.01701 Neighbor list builds = 1 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 = 8 32 1 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.459 | 5.459 | 5.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -4153.4538 0 -4153.4538 -5115.1728 14042.443 32 0 -4153.5395 0 -4153.5395 -1110.7631 14000.523 Loop time of 0.146019 on 1 procs for 4 steps with 1176 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 = -4153.45375330885 -4153.53614528796 -4153.53947154358 Force two-norm initial, final = 57.516225 4.8076498 Force max component initial, final = 49.532821 3.8170294 Final line search alpha, max atom move = 0.00018382592 0.00070166894 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14153 | 0.14153 | 0.14153 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003429 | | | 2.35 Nlocal: 1176.00 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8779.00 ave 8779 max 8779 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: 204772.0 ave 204772 max 204772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204772 Ave neighs/atom = 174.12585 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 = 8 32 1 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) = 5.597 | 5.597 | 5.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4153.5395 0 -4153.5395 -1110.7631 Loop time of 6.946e-06 on 1 procs for 0 steps with 1176 atoms 144.0% 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 | | 6.946e-06 | | |100.00 Nlocal: 1176.00 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8779.00 ave 8779 max 8779 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: 204816.0 ave 204816 max 204816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204816 Ave neighs/atom = 174.16327 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 = 8 32 1 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) = 5.597 | 5.597 | 5.597 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 -4153.5395 -4153.5395 31.159285 124.56891 3.6070079 -1110.7631 -1110.7631 -333.37052 -2563.6773 -435.24133 2.3273647 301.97134 Loop time of 6.766e-06 on 1 procs for 0 steps with 1176 atoms 295.6% 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 | | 6.766e-06 | | |100.00 Nlocal: 1176.00 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8779.00 ave 8779 max 8779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102408.0 ave 102408 max 102408 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204816.0 ave 204816 max 204816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204816 Ave neighs/atom = 174.16327 Neighbor list builds = 0 Dangerous builds = 0 1176 -4153.53947154358 eV 2.32736474503852 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02