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 = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 -77.481070 0.0000000) to (44.733717 77.481070 7.0148065) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6000565 5.9275135 7.0148065 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -77.481070 0.0000000) to (44.733717 77.481070 7.0148065) create_atoms CPU = 0.008 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6000565 5.9275135 7.0148065 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -77.481070 0.0000000) to (44.733717 77.481070 7.0148065) create_atoms CPU = 0.008 seconds 1466 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 = 12 40 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2930 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_820335782779_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 = 12 40 2 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) = 6.202 | 6.202 | 6.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9669.681 0 -9669.681 8827.4831 119 0 -9821.7195 0 -9821.7195 5976.5453 Loop time of 8.7513 on 1 procs for 119 steps with 2930 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 = -9669.68098534249 -9821.70968826683 -9821.71945793499 Force two-norm initial, final = 55.799719 0.33410339 Force max component initial, final = 6.9641922 0.082440864 Final line search alpha, max atom move = 0.82985311 0.068413807 Iterations, force evaluations = 119 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3661 | 8.3661 | 8.3661 | 0.0 | 95.60 Neigh | 0.25729 | 0.25729 | 0.25729 | 0.0 | 2.94 Comm | 0.062779 | 0.062779 | 0.062779 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06509 | | | 0.74 Nlocal: 2930.00 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11467.0 ave 11467 max 11467 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: 387020.0 ave 387020 max 387020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387020 Ave neighs/atom = 132.08874 Neighbor list builds = 5 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 = 12 40 2 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.202 | 6.202 | 6.202 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119 0 -9821.7195 0 -9821.7195 5976.5453 48626.866 129 0 -9823.0884 0 -9823.0884 55.293378 48985.394 Loop time of 0.529788 on 1 procs for 10 steps with 2930 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 = -9821.71945793499 -9823.08808513031 -9823.08841301146 Force two-norm initial, final = 357.76688 3.2484129 Force max component initial, final = 317.52870 2.6465889 Final line search alpha, max atom move = 0.00032214923 0.00085259660 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46196 | 0.46196 | 0.46196 | 0.0 | 87.20 Neigh | 0.050967 | 0.050967 | 0.050967 | 0.0 | 9.62 Comm | 0.0038383 | 0.0038383 | 0.0038383 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01302 | | | 2.46 Nlocal: 2930.00 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11469.0 ave 11469 max 11469 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: 386680.0 ave 386680 max 386680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386680 Ave neighs/atom = 131.97270 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 12 41 2 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) = 6.340 | 6.340 | 6.340 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9823.0884 0 -9823.0884 55.293378 Loop time of 6.575e-06 on 1 procs for 0 steps with 2930 atoms 197.7% 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 | | 6.575e-06 | | |100.00 Nlocal: 2930.00 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11463.0 ave 11463 max 11463 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: 386608.0 ave 386608 max 386608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386608 Ave neighs/atom = 131.94812 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 = 12 41 2 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) = 6.340 | 6.340 | 6.340 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 -9823.0884 -9823.0884 44.745374 156.36805 7.0011671 55.293378 55.293378 31.302826 87.347939 47.22937 2.5981012 1860.4069 Loop time of 6.886e-06 on 1 procs for 0 steps with 2930 atoms 275.9% 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 | | 6.886e-06 | | |100.00 Nlocal: 2930.00 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11463.0 ave 11463 max 11463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 193304.0 ave 193304 max 193304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386608.0 ave 386608 max 386608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386608 Ave neighs/atom = 131.94812 Neighbor list builds = 0 Dangerous builds = 0 2930 -9823.08841301145 eV 2.59810122888686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10