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 = 3.6582963 3.6582963 3.6582963 Created orthogonal box = (0.0000000 -44.203363 0.0000000) to (54.137842 44.203363 8.9609594) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1912999 5.4497297 5.9739729 Created 1748 atoms using lattice units in orthogonal box = (0.0000000 -44.203363 0.0000000) to (54.137842 44.203363 8.9609594) create_atoms CPU = 0.002 seconds 1748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1912999 5.4497297 5.9739729 Created 1754 atoms using lattice units in orthogonal box = (0.0000000 -44.203363 0.0000000) to (54.137842 44.203363 8.9609594) create_atoms CPU = 0.002 seconds 1754 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 23 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3502 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_942420706858_005#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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.415 | 7.415 | 7.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11697.699 0 -11697.699 130687.61 901 0 -14201.801 0 -14201.801 -65974.927 Loop time of 51.6479 on 1 procs for 901 steps with 3502 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11697.6985302717 -14201.7887533952 -14201.8005610871 Force two-norm initial, final = 2100.4411 0.37906256 Force max component initial, final = 340.71273 0.042998771 Final line search alpha, max atom move = 1.0000000 0.042998771 Iterations, force evaluations = 901 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.208 | 50.208 | 50.208 | 0.0 | 97.21 Neigh | 0.94321 | 0.94321 | 0.94321 | 0.0 | 1.83 Comm | 0.20954 | 0.20954 | 0.20954 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2874 | | | 0.56 Nlocal: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11338.0 ave 11338 max 11338 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: 591772.0 ave 591772 max 591772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591772 Ave neighs/atom = 168.98115 Neighbor list builds = 24 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.413 | 7.413 | 7.413 Mbytes Step Temp E_pair E_mol TotEng Press Volume 901 0 -14201.801 0 -14201.801 -65974.927 42888.49 950 0 -14299.862 0 -14299.862 -12.548222 41249.865 Loop time of 1.50311 on 1 procs for 49 steps with 3502 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 = -14201.8005610871 -14299.8594529811 -14299.8616071835 Force two-norm initial, final = 3772.1298 7.2370519 Force max component initial, final = 2667.8049 3.6496314 Final line search alpha, max atom move = 0.00014100932 0.00051463205 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 89.60 Neigh | 0.11762 | 0.11762 | 0.11762 | 0.0 | 7.83 Comm | 0.0051552 | 0.0051552 | 0.0051552 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0336 | | | 2.24 Nlocal: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11330.0 ave 11330 max 11330 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: 603532.0 ave 603532 max 603532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603532 Ave neighs/atom = 172.33923 Neighbor list builds = 3 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.549 | 7.549 | 7.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14299.862 0 -14299.862 -12.548222 Loop time of 2.105e-06 on 1 procs for 0 steps with 3502 atoms 142.5% 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 | | 2.105e-06 | | |100.00 Nlocal: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11231.0 ave 11231 max 11231 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: 598620.0 ave 598620 max 598620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598620 Ave neighs/atom = 170.93661 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.549 | 7.549 | 7.549 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 -14299.862 -14299.862 52.238269 85.184321 9.2698796 -12.548222 -12.548222 63.842331 45.154341 -146.64134 2.181083 7710.1033 Loop time of 2.455e-06 on 1 procs for 0 steps with 3502 atoms 244.4% 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 | | 2.455e-06 | | |100.00 Nlocal: 3502.00 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11231.0 ave 11231 max 11231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299310.0 ave 299310 max 299310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598620.0 ave 598620 max 598620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598620 Ave neighs/atom = 170.93661 Neighbor list builds = 0 Dangerous builds = 0 3502 -14299.8616071835 eV 2.18108298388552 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:53