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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -72.663617 0.0000000) to (41.950267 72.663617 6.2768674) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6351105 5.7838801 6.2768674 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -72.663617 0.0000000) to (41.950267 72.663617 6.2768674) create_atoms CPU = 0.004 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6351105 5.7838801 6.2768674 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -72.663617 0.0000000) to (41.950267 72.663617 6.2768674) create_atoms CPU = 0.007 seconds 1610 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3188 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_427873955970_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.643 | 6.643 | 6.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13273.123 0 -13273.123 -2108.0188 674 0 -13458.561 0 -13458.561 -15607.802 Loop time of 553.544 on 1 procs for 674 steps with 3188 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 = -13273.1230155253 -13458.5495660446 -13458.5612811291 Force two-norm initial, final = 32.621629 0.37954054 Force max component initial, final = 8.0234706 0.082844078 Final line search alpha, max atom move = 1.0000000 0.082844078 Iterations, force evaluations = 674 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 551.92 | 551.92 | 551.92 | 0.0 | 99.71 Neigh | 0.92123 | 0.92123 | 0.92123 | 0.0 | 0.17 Comm | 0.35849 | 0.35849 | 0.35849 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3411 | | | 0.06 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11982.0 ave 11982 max 11982 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: 387988.0 ave 387988 max 387988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387988 Ave neighs/atom = 121.70263 Neighbor list builds = 18 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.259 | 6.259 | 6.259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 674 0 -13458.561 0 -13458.561 -15607.802 38267.024 704 0 -13481.365 0 -13481.365 5866.3569 37728.627 Loop time of 14.7658 on 1 procs for 30 steps with 3188 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 = -13458.5612811291 -13481.358049918 -13481.3649454133 Force two-norm initial, final = 1407.6936 4.2071472 Force max component initial, final = 1390.0189 0.75688001 Final line search alpha, max atom move = 6.0323700e-05 4.5657802e-05 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.675 | 14.675 | 14.675 | 0.0 | 99.39 Neigh | 0.048832 | 0.048832 | 0.048832 | 0.0 | 0.33 Comm | 0.0064505 | 0.0064505 | 0.0064505 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03531 | | | 0.24 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11880.0 ave 11880 max 11880 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: 393384.0 ave 393384 max 393384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393384 Ave neighs/atom = 123.39523 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.396 | 6.396 | 6.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13481.365 0 -13481.365 5866.3569 Loop time of 3.709e-06 on 1 procs for 0 steps with 3188 atoms 188.7% 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 | | 3.709e-06 | | |100.00 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11834.0 ave 11834 max 11834 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: 391820.0 ave 391820 max 391820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391820 Ave neighs/atom = 122.90464 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.396 | 6.396 | 6.396 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 -13481.365 -13481.365 40.722091 145.32723 6.3752015 5866.3569 5866.3569 11.768657 17619.947 -32.645051 2.1767997 5539.3432 Loop time of 3.941e-06 on 1 procs for 0 steps with 3188 atoms 228.4% 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 | | 3.941e-06 | | |100.00 Nlocal: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11834.0 ave 11834 max 11834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195910.0 ave 195910 max 195910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 391820.0 ave 391820 max 391820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391820 Ave neighs/atom = 122.90464 Neighbor list builds = 0 Dangerous builds = 0 3188 -13481.3649454133 eV 2.17679971003619 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:09:30