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 = 3.5196183 3.5196183 3.5196183 Created orthogonal box = (0.0000000 -49.774920 0.0000000) to (24.887460 49.774920 3.5196183) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9819936 3.9819936 3.5196183 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -49.774920 0.0000000) to (24.887460 49.774920 3.5196183) create_atoms CPU = 0.002 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9819936 3.9819936 3.5196183 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -49.774920 0.0000000) to (24.887460 49.774920 3.5196183) create_atoms CPU = 0.001 seconds 402 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 27 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 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 796 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_593762436933_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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 4.974 | 4.974 | 4.974 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3298.4505 0 -3298.4505 56125.085 56 0 -3530.1424 0 -3530.1424 -383.08432 Loop time of 1.60036 on 1 procs for 56 steps with 796 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 = -3298.45049144741 -3530.13949065149 -3530.1423945372 Force two-norm initial, final = 525.26905 0.16551430 Force max component initial, final = 177.66103 0.021495280 Final line search alpha, max atom move = 1.0000000 0.021495280 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 96.96 Neigh | 0.018229 | 0.018229 | 0.018229 | 0.0 | 1.14 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01243 | | | 0.78 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7309.00 ave 7309 max 7309 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: 137864.0 ave 137864 max 137864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137864 Ave neighs/atom = 173.19598 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -3530.1424 0 -3530.1424 -383.08432 8720.0045 58 0 -3530.1486 0 -3530.1486 2.5606516 8717.9157 Loop time of 0.075589 on 1 procs for 2 steps with 796 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 = -3530.14239453721 -3530.14733918895 -3530.14856746205 Force two-norm initial, final = 8.5292853 0.31008480 Force max component initial, final = 7.8720329 0.19387352 Final line search alpha, max atom move = 0.00010846279 2.1028063e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072622 | 0.072622 | 0.072622 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079087 | 0.00079087 | 0.00079087 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002176 | | | 2.88 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318.00 ave 7318 max 7318 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: 137788.0 ave 137788 max 137788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137788 Ave neighs/atom = 173.10050 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 5.113 | 5.113 | 5.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3530.1486 0 -3530.1486 2.5606516 Loop time of 6.485e-06 on 1 procs for 0 steps with 796 atoms 185.0% 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 | | 6.485e-06 | | |100.00 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318.00 ave 7318 max 7318 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: 137788.0 ave 137788 max 137788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137788 Ave neighs/atom = 173.10050 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 = 7.5650052 ghost atom cutoff = 7.5650052 binsize = 3.7825026, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.565005234730692 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) = 5.113 | 5.113 | 5.113 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 -3530.1486 -3530.1486 24.888613 99.433336 3.5227348 2.5606516 2.5606516 -35.63168 20.190531 23.123104 2.2846826 192.26939 Loop time of 6.886e-06 on 1 procs for 0 steps with 796 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: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318.00 ave 7318 max 7318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68894.0 ave 68894 max 68894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137788.0 ave 137788 max 137788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137788 Ave neighs/atom = 173.10050 Neighbor list builds = 0 Dangerous builds = 0 796 -3530.14856746205 eV 2.28468262303772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02