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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -48.533715 0.0000000) to (17.159259 48.533715 5.1737114) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2397307 5.5151948 5.1737114 Created 352 atoms using lattice units in orthogonal box = (0.0000000 -48.533715 0.0000000) to (17.159259 48.533715 5.1737114) create_atoms CPU = 0.001 seconds 352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2397307 5.5151948 5.1737114 Created 360 atoms using lattice units in orthogonal box = (0.0000000 -48.533715 0.0000000) to (17.159259 48.533715 5.1737114) create_atoms CPU = 0.002 seconds 360 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 27 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 712 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2127.4023 0 -2127.4023 228632.3 405 0 -2871.4992 0 -2871.4992 -56046.063 Loop time of 4.26703 on 1 procs for 405 steps with 712 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2127.40234843992 -2871.49642082411 -2871.49923661689 Force two-norm initial, final = 1227.2879 0.17646795 Force max component initial, final = 306.80794 0.016337431 Final line search alpha, max atom move = 1.0000000 0.016337431 Iterations, force evaluations = 405 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1676 | 4.1676 | 4.1676 | 0.0 | 97.67 Neigh | 0.03308 | 0.03308 | 0.03308 | 0.0 | 0.78 Comm | 0.037484 | 0.037484 | 0.037484 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02889 | | | 0.68 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 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: 98904.0 ave 98904 max 98904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98904 Ave neighs/atom = 138.91011 Neighbor list builds = 5 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.942 | 4.942 | 4.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 405 0 -2871.4992 0 -2871.4992 -56046.063 8617.3605 438 0 -2880.52 0 -2880.52 312.72274 8273.2259 Loop time of 0.195132 on 1 procs for 33 steps with 712 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 = -2871.4992366169 -2880.5186960967 -2880.51995822039 Force two-norm initial, final = 547.17150 4.9690322 Force max component initial, final = 409.79405 4.5976945 Final line search alpha, max atom move = 0.0012797279 0.0058837978 Iterations, force evaluations = 33 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18723 | 0.18723 | 0.18723 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014066 | 0.0014066 | 0.0014066 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006497 | | | 3.33 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041.00 ave 5041 max 5041 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: 98696.0 ave 98696 max 98696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98696 Ave neighs/atom = 138.61798 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2880.52 0 -2880.52 312.72274 Loop time of 1.982e-06 on 1 procs for 0 steps with 712 atoms 151.4% 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 | | 1.982e-06 | | |100.00 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5282.00 ave 5282 max 5282 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: 102748.0 ave 102748 max 102748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102748 Ave neighs/atom = 144.30899 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.082 | 5.082 | 5.082 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 -2880.52 -2880.52 16.937355 97.489648 5.0103814 312.72274 312.72274 878.86597 -2.4358654 61.738106 2.3029482 2579.8072 Loop time of 1.705e-06 on 1 procs for 0 steps with 712 atoms 234.6% 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 | | 1.705e-06 | | |100.00 Nlocal: 712.000 ave 712 max 712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5282.00 ave 5282 max 5282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51374.0 ave 51374 max 51374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102748.0 ave 102748 max 102748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102748 Ave neighs/atom = 144.30899 Neighbor list builds = 0 Dangerous builds = 0 712 -2880.51995822039 eV 2.3029481704745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04