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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -45.151908 0.0000000) to (27.648028 45.151908 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4593594 4.3692620 4.6817374 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -45.151908 0.0000000) to (27.648028 45.151908 7.0226061) create_atoms CPU = 0.001 seconds 748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4593594 4.3692620 4.6817374 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -45.151908 0.0000000) to (27.648028 45.151908 7.0226061) create_atoms CPU = 0.001 seconds 748 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1496 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.527 | 5.527 | 5.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5788.1254 0 -5788.1254 35569.157 189 0 -6025.6507 0 -6025.6507 -66386.038 Loop time of 4.03051 on 1 procs for 189 steps with 1496 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 = -5788.12540275836 -6025.64549288073 -6025.65067260522 Force two-norm initial, final = 150.63660 0.24051241 Force max component initial, final = 22.602537 0.050178905 Final line search alpha, max atom move = 1.0000000 0.050178905 Iterations, force evaluations = 189 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9698 | 3.9698 | 3.9698 | 0.0 | 98.49 Neigh | 0.014271 | 0.014271 | 0.014271 | 0.0 | 0.35 Comm | 0.023274 | 0.023274 | 0.023274 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02313 | | | 0.57 Nlocal: 1496.00 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079.00 ave 7079 max 7079 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: 243590.0 ave 243590 max 243590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243590 Ave neighs/atom = 162.82754 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -6025.6507 0 -6025.6507 -66386.038 17533.498 235 0 -6048.5557 0 -6048.5557 -12693.941 16536.253 Loop time of 0.624411 on 1 procs for 46 steps with 1496 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 = -6025.6506726052 -6048.55286535902 -6048.55570049507 Force two-norm initial, final = 1044.0930 11.910246 Force max component initial, final = 862.42285 9.0623578 Final line search alpha, max atom move = 0.00055192167 0.0050017116 Iterations, force evaluations = 46 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60443 | 0.60443 | 0.60443 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030392 | 0.0030392 | 0.0030392 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01694 | | | 2.71 Nlocal: 1496.00 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098.00 ave 7098 max 7098 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: 237914.0 ave 237914 max 237914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237914 Ave neighs/atom = 159.03342 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.667 | 5.667 | 5.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6048.5557 0 -6048.5557 -12693.941 Loop time of 1.662e-06 on 1 procs for 0 steps with 1496 atoms 120.3% 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 | | 1.662e-06 | | |100.00 Nlocal: 1496.00 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294.00 ave 7294 max 7294 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: 246596.0 ave 246596 max 246596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246596 Ave neighs/atom = 164.83690 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.667 | 5.667 | 5.667 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 -6048.5557 -6048.5557 26.729 90.303815 6.8509105 -12693.941 -12693.941 574.73016 -39513.125 856.57311 2.2544083 6775.4786 Loop time of 1.851e-06 on 1 procs for 0 steps with 1496 atoms 162.1% 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 | | 1.851e-06 | | |100.00 Nlocal: 1496.00 ave 1496 max 1496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294.00 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123298.0 ave 123298 max 123298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246596.0 ave 246596 max 246596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246596 Ave neighs/atom = 164.83690 Neighbor list builds = 0 Dangerous builds = 0 1496 -6048.55570049507 eV 2.25440833061989 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05