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 = 4.2107185 4.2107185 4.2107185 Created orthogonal box = (0.0000000 -42.941072 0.0000000) to (21.470536 42.941072 4.2107185) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9547391 4.9547391 4.2107185 Created 208 atoms using lattice units in orthogonal box = (0.0000000 -42.941072 0.0000000) to (21.470536 42.941072 4.2107185) create_atoms CPU = 0.002 seconds 208 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9547391 4.9547391 4.2107185 Created 210 atoms using lattice units in orthogonal box = (0.0000000 -42.941072 0.0000000) to (21.470536 42.941072 4.2107185) create_atoms CPU = 0.001 seconds 210 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 5 20 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 418 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_137572817842_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.483 | 4.483 | 4.483 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3059.25 0 -3059.25 -528450.09 26 0 -45999.982 0 -45999.982 -312287.01 Loop time of 1.7207 on 1 procs for 26 steps with 418 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3059.24997639091 -45999.9816508079 -45999.9816508079 Force two-norm initial, final = 4068.4484 121.99132 Force max component initial, final = 1316.2997 21.891693 Final line search alpha, max atom move = 5.3186025e-13 1.1643321e-11 Iterations, force evaluations = 26 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6881 | 1.6881 | 1.6881 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01165 | | | 0.68 Nlocal: 418.000 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697.00 ave 4697 max 4697 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: 73380.0 ave 73380 max 73380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73380 Ave neighs/atom = 175.55024 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -45999.982 0 -45999.982 -312287.01 7764.2941 27 0 -45999.982 0 -45999.982 -312287.01 7764.2941 Loop time of 0.287293 on 1 procs for 1 steps with 418 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -45999.9816508099 -45999.9816508099 -45999.9816508099 Force two-norm initial, final = 2627.4119 2627.4119 Force max component initial, final = 1579.0337 1579.0337 Final line search alpha, max atom move = 1.1796108e-15 1.8626451e-12 Iterations, force evaluations = 1 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27522 | 0.27522 | 0.27522 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030655 | 0.0030655 | 0.0030655 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009011 | | | 3.14 Nlocal: 418.000 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4673.00 ave 4673 max 4673 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: 73160.0 ave 73160 max 73160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73160 Ave neighs/atom = 175.02392 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.620 | 4.620 | 4.620 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -45999.982 0 -45999.982 -312287.01 Loop time of 6.104e-06 on 1 procs for 0 steps with 418 atoms 196.6% 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 | | 6.104e-06 | | |100.00 Nlocal: 418.000 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4673.00 ave 4673 max 4673 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: 73160.0 ave 73160 max 73160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73160 Ave neighs/atom = 175.02392 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.620 | 4.620 | 4.620 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 -45999.982 -45999.982 21.470536 85.882144 4.2107185 -312287.01 -312287.01 -325836.53 -290163.89 -320860.6 0.0053871016 401.90723 Loop time of 7.147e-06 on 1 procs for 0 steps with 418 atoms 251.9% 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 | | 7.147e-06 | | |100.00 Nlocal: 418.000 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4673.00 ave 4673 max 4673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36580.0 ave 36580 max 36580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73160.0 ave 73160 max 73160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73160 Ave neighs/atom = 175.02392 Neighbor list builds = 0 Dangerous builds = 0 418 -45959.8330935699 eV 0.00538710160128182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02