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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -31.248369 0.0000000) to (10.415160 31.248369 2.8886457) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0058308 4.0058308 2.8886457 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -31.248369 0.0000000) to (10.415160 31.248369 2.8886457) create_atoms CPU = 0.001 seconds 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0058308 4.0058308 2.8886457 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -31.248369 0.0000000) to (10.415160 31.248369 2.8886457) create_atoms CPU = 0.001 seconds 79 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 4 24 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 2 atoms, new total = 156 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_608695023236_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.369 | 4.369 | 4.369 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -627.78051 0 -627.78051 36763.528 50 0 -647.32768 0 -647.32768 7350.488 Loop time of 2.74672 on 1 procs for 50 steps with 156 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 = -627.780509625036 -647.32707211064 -647.327676523036 Force two-norm initial, final = 51.905670 0.097700380 Force max component initial, final = 22.537455 0.020282357 Final line search alpha, max atom move = 1.0000000 0.020282357 Iterations, force evaluations = 50 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7408 | 2.7408 | 2.7408 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033693 | 0.0033693 | 0.0033693 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002528 | | | 0.09 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1492.00 ave 1492 max 1492 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: 8980.00 ave 8980 max 8980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8980 Ave neighs/atom = 57.564103 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.369 | 4.369 | 4.369 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -647.32768 0 -647.32768 7350.488 1880.2586 51 0 -647.32784 0 -647.32784 6752.9461 1880.8695 Loop time of 0.0825341 on 1 procs for 1 steps with 156 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -647.327676523036 -647.327676523036 -647.327839498532 Force two-norm initial, final = 1.2073445 0.34335113 Force max component initial, final = 1.1704126 0.32190536 Final line search alpha, max atom move = 0.00085439955 0.00027503580 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082128 | 0.082128 | 0.082128 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.6594e-05 | 9.6594e-05 | 9.6594e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003098 | | | 0.38 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1531.00 ave 1531 max 1531 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: 8968.00 ave 8968 max 8968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8968 Ave neighs/atom = 57.487179 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -647.32784 0 -647.32784 6752.9461 Loop time of 6.004e-06 on 1 procs for 0 steps with 156 atoms 166.6% 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 | | 6.004e-06 | | |100.00 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1531.00 ave 1531 max 1531 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: 8968.00 ave 8968 max 8968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8968 Ave neighs/atom = 57.487179 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.507 | 4.507 | 4.507 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 -647.32784 -647.32784 10.417891 62.496738 2.8888267 6752.9461 6752.9461 56.2914 20476.772 -274.22506 2.3146647 119.42039 Loop time of 6.525e-06 on 1 procs for 0 steps with 156 atoms 245.2% 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 | | 6.525e-06 | | |100.00 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1531.00 ave 1531 max 1531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4484.00 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8968.00 ave 8968 max 8968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8968 Ave neighs/atom = 57.487179 Neighbor list builds = 0 Dangerous builds = 0 156 -647.327839498532 eV 2.31466465766404 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03