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 = 2.8599988 2.8599988 2.8599988 Created orthogonal box = (0.0000000 -44.674610 0.0000000) to (22.337305 44.674610 2.8599988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0280386 4.0280386 2.8599988 Created 244 atoms using lattice units in orthogonal box = (0.0000000 -44.674610 0.0000000) to (22.337305 44.674610 2.8599988) create_atoms CPU = 0.002 seconds 244 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0280386 4.0280386 2.8599988 Created 245 atoms using lattice units in orthogonal box = (0.0000000 -44.674610 0.0000000) to (22.337305 44.674610 2.8599988) create_atoms CPU = 0.001 seconds 245 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 25 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 488 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1280.6847 0 -1280.6847 299229.85 573 0 -2097.919 0 -2097.919 47712.943 Loop time of 9.50453 on 1 procs for 573 steps with 488 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1280.6847409148 -2097.91706425735 -2097.91899091581 Force two-norm initial, final = 2552.0728 0.20669805 Force max component initial, final = 898.72105 0.054439597 Final line search alpha, max atom move = 0.92855872 0.050550363 Iterations, force evaluations = 573 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2258 | 9.2258 | 9.2258 | 0.0 | 97.07 Neigh | 0.053404 | 0.053404 | 0.053404 | 0.0 | 0.56 Comm | 0.13343 | 0.13343 | 0.13343 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09188 | | | 0.97 Nlocal: 488.000 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5164.00 ave 5164 max 5164 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: 64924.0 ave 64924 max 64924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64924 Ave neighs/atom = 133.04098 Neighbor list builds = 6 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 573 0 -2097.919 0 -2097.919 47712.943 5708.0451 686 0 -2137.0819 0 -2137.0819 -139.17108 5731.0629 Loop time of 1.09532 on 1 procs for 113 steps with 488 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2097.91899091581 -2137.07992093516 -2137.08190492433 Force two-norm initial, final = 723.64665 3.8070584 Force max component initial, final = 473.27586 1.8040204 Final line search alpha, max atom move = 0.00021534333 0.00038848377 Iterations, force evaluations = 113 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99959 | 0.99959 | 0.99959 | 0.0 | 91.26 Neigh | 0.036465 | 0.036465 | 0.036465 | 0.0 | 3.33 Comm | 0.01419 | 0.01419 | 0.01419 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04507 | | | 4.12 Nlocal: 488.000 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5309.00 ave 5309 max 5309 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: 66346.0 ave 66346 max 66346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66346 Ave neighs/atom = 135.95492 Neighbor list builds = 4 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.632 | 4.632 | 4.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2137.0819 0 -2137.0819 -139.17108 Loop time of 6.345e-06 on 1 procs for 0 steps with 488 atoms 173.4% 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 | | 6.345e-06 | | |100.00 Nlocal: 488.000 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 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: 66228.0 ave 66228 max 66228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66228 Ave neighs/atom = 135.71311 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.632 | 4.632 | 4.632 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 -2137.0819 -2137.0819 23.420721 93.650256 2.612919 -139.17108 -139.17108 412.93047 -528.60935 -301.83435 2.3929853 1879.4447 Loop time of 6.445e-06 on 1 procs for 0 steps with 488 atoms 279.3% 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 | | 6.445e-06 | | |100.00 Nlocal: 488.000 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362.00 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33114.0 ave 33114 max 33114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66228.0 ave 66228 max 66228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66228 Ave neighs/atom = 135.71311 Neighbor list builds = 0 Dangerous builds = 0 488 -2137.08190492433 eV 2.39298530970588 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11