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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -56.157196 0.0000000) to (39.706709 56.157196 4.8509466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9263745 5.4477535 4.8509466 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -56.157196 0.0000000) to (39.706709 56.157196 4.8509466) create_atoms CPU = 0.003 seconds 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9263745 5.4477535 4.8509466 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -56.157196 0.0000000) to (39.706709 56.157196 4.8509466) create_atoms CPU = 0.002 seconds 1080 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 29 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.471 | 6.471 | 6.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8424.352 0 -8424.352 7976.716 69 0 -8481.5759 0 -8481.5759 9884.0442 Loop time of 3.0225 on 1 procs for 69 steps with 2128 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 = -8424.35202818411 -8481.56821783207 -8481.57588125749 Force two-norm initial, final = 62.243817 0.35603201 Force max component initial, final = 8.2534033 0.055905650 Final line search alpha, max atom move = 1.0000000 0.055905650 Iterations, force evaluations = 69 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9604 | 2.9604 | 2.9604 | 0.0 | 97.94 Neigh | 0.026982 | 0.026982 | 0.026982 | 0.0 | 0.89 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01589 | | | 0.53 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12339.0 ave 12339 max 12339 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: 425056.0 ave 425056 max 425056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425056 Ave neighs/atom = 199.74436 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.471 | 6.471 | 6.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -8481.5759 0 -8481.5759 9884.0442 21633.451 71 0 -8481.6264 0 -8481.6264 4703.6184 21658.929 Loop time of 0.11476 on 1 procs for 2 steps with 2128 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8481.57588125741 -8481.62584740503 -8481.62641135354 Force two-norm initial, final = 117.80924 0.35966974 Force max component initial, final = 93.982762 0.057418349 Final line search alpha, max atom move = 0.00015398056 8.8413095e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11187 | 0.11187 | 0.11187 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005463 | 0.0005463 | 0.0005463 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002345 | | | 2.04 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12382.0 ave 12382 max 12382 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: 424688.0 ave 424688 max 424688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424688 Ave neighs/atom = 199.57143 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.609 | 6.609 | 6.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8481.6264 0 -8481.6264 4703.6184 Loop time of 2.192e-06 on 1 procs for 0 steps with 2128 atoms 182.5% 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 | | 2.192e-06 | | |100.00 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12373.0 ave 12373 max 12373 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: 424592.0 ave 424592 max 424592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424592 Ave neighs/atom = 199.52632 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.609 | 6.609 | 6.609 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 -8481.6264 -8481.6264 39.73703 112.31439 4.8529539 4703.6184 4703.6184 -3.4773881 14118.582 -4.2491665 2.335038 1033.1757 Loop time of 2.768e-06 on 1 procs for 0 steps with 2128 atoms 252.9% 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 | | 2.768e-06 | | |100.00 Nlocal: 2128.00 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12373.0 ave 12373 max 12373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212296.0 ave 212296 max 212296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424592.0 ave 424592 max 424592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424592 Ave neighs/atom = 199.52632 Neighbor list builds = 0 Dangerous builds = 0 2128 -8481.62641135354 eV 2.33503799968585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03