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 = 2.8669658 2.8669658 2.8669658 Created orthogonal box = (0.0000000 -29.797249 0.0000000) to (7.0226033 29.797249 4.0545019) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6817355 4.9657304 4.0545019 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.797249 0.0000000) to (7.0226033 29.797249 4.0545019) create_atoms CPU = 0.002 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6817355 4.9657304 4.0545019 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.797249 0.0000000) to (7.0226033 29.797249 4.0545019) create_atoms CPU = 0.001 seconds 74 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 146 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -388.77729 0 -388.77729 572829.68 77 0 -586.1919 0 -586.1919 -53075.616 Loop time of 0.440762 on 1 procs for 77 steps with 146 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 = -388.777290804324 -586.191383699036 -586.191903329371 Force two-norm initial, final = 503.94366 0.10129712 Force max component initial, final = 120.16469 0.041095955 Final line search alpha, max atom move = 1.0000000 0.041095955 Iterations, force evaluations = 77 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42648 | 0.42648 | 0.42648 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086685 | 0.0086685 | 0.0086685 | 0.0 | 1.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005616 | | | 1.27 Nlocal: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2809.00 ave 2809 max 2809 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: 24570.0 ave 24570 max 24570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24570 Ave neighs/atom = 168.28767 Neighbor list builds = 0 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -586.1919 0 -586.1919 -53075.616 1696.8436 259 0 -590.57061 0 -590.57061 -4526.2214 1582.2175 Loop time of 0.608633 on 1 procs for 182 steps with 146 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 = -586.191903329372 -590.570047184065 -590.570610075619 Force two-norm initial, final = 92.928222 1.0390050 Force max component initial, final = 81.131465 0.72949451 Final line search alpha, max atom move = 0.00057897358 0.00042235805 Iterations, force evaluations = 182 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56551 | 0.56551 | 0.56551 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010518 | 0.010518 | 0.010518 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03261 | | | 5.36 Nlocal: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2734.00 ave 2734 max 2734 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: 23524.0 ave 23524 max 23524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23524 Ave neighs/atom = 161.12329 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -590.57061 0 -590.57061 -4526.2214 Loop time of 6.355e-06 on 1 procs for 0 steps with 146 atoms 157.4% 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 | | 6.355e-06 | | |100.00 Nlocal: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2869.00 ave 2869 max 2869 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: 24166.0 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 165.52055 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.553 | 4.553 | 4.553 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 -590.57061 -590.57061 6.6603081 59.594499 3.9862608 -4526.2214 -4526.2214 -700.58748 -12931.287 53.210021 2.2559382 544.68831 Loop time of 6.324e-06 on 1 procs for 0 steps with 146 atoms 268.8% 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 | | 6.324e-06 | | |100.00 Nlocal: 146.000 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2869.00 ave 2869 max 2869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12083.0 ave 12083 max 12083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24166.0 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 165.52055 Neighbor list builds = 0 Dangerous builds = 0 146 -590.570610075618 eV 2.25593824320317 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01