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 -41.746519 0.0000000) to (20.871826 41.746519 2.8669658) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5442723 3.5442723 2.8669658 Created 213 atoms using lattice units in orthogonal box = (0.0000000 -41.746519 0.0000000) to (20.871826 41.746519 2.8669658) create_atoms CPU = 0.001 seconds 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5442723 3.5442723 2.8669658 Created 213 atoms using lattice units in orthogonal box = (0.0000000 -41.746519 0.0000000) to (20.871826 41.746519 2.8669658) create_atoms CPU = 0.000 seconds 213 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 = 6 22 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 423 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 = 6 22 1 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) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1623.5683 0 -1623.5683 63909.41 294 0 -1695.0258 0 -1695.0258 -54994.999 Loop time of 1.98191 on 1 procs for 294 steps with 423 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 = -1623.5682963941 -1695.02429680975 -1695.02581305838 Force two-norm initial, final = 199.47798 0.12331434 Force max component initial, final = 117.81909 0.025762752 Final line search alpha, max atom move = 1.0000000 0.025762752 Iterations, force evaluations = 294 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9461 | 1.9461 | 1.9461 | 0.0 | 98.19 Neigh | 0.0037012 | 0.0037012 | 0.0037012 | 0.0 | 0.19 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01198 | | | 0.60 Nlocal: 423.000 ave 423 max 423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4749.00 ave 4749 max 4749 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: 68934.0 ave 68934 max 68934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68934 Ave neighs/atom = 162.96454 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 22 1 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 : 294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294 0 -1695.0258 0 -1695.0258 -54994.999 4996.1241 895 0 -1730.135 0 -1730.135 8539.8729 4471.3375 Loop time of 2.45091 on 1 procs for 601 steps with 423 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 = -1695.02581305838 -1730.13404278202 -1730.13501985203 Force two-norm initial, final = 286.22155 4.1308992 Force max component initial, final = 245.53495 2.7941849 Final line search alpha, max atom move = 0.00067071989 0.0018741154 Iterations, force evaluations = 601 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3324 | 2.3324 | 2.3324 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09584 | | | 3.91 Nlocal: 423.000 ave 423 max 423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4806.00 ave 4806 max 4806 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: 67912.0 ave 67912 max 67912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67912 Ave neighs/atom = 160.54846 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 = 6 22 1 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) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1730.135 0 -1730.135 8539.8729 Loop time of 1.599e-06 on 1 procs for 0 steps with 423 atoms 125.1% 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 | | 1.599e-06 | | |100.00 Nlocal: 423.000 ave 423 max 423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632.00 ave 5632 max 5632 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: 70820.0 ave 70820 max 70820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70820 Ave neighs/atom = 167.42317 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 = 6 22 1 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) = 4.621 | 4.621 | 4.621 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 -1730.135 -1730.135 21.069885 83.493038 2.5417043 8539.8729 8539.8729 678.38382 24053.608 887.62713 2.3055623 1231.8424 Loop time of 1.567e-06 on 1 procs for 0 steps with 423 atoms 191.4% 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 | | 1.567e-06 | | |100.00 Nlocal: 423.000 ave 423 max 423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632.00 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35410.0 ave 35410 max 35410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70820.0 ave 70820 max 70820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70820 Ave neighs/atom = 167.42317 Neighbor list builds = 0 Dangerous builds = 0 423 -1730.13501985203 eV 2.3055623028982 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05