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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -38.008881 0.0000000) to (13.438169 38.008881 4.3599177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9509043 4.0009349 4.3599177 Created 152 atoms using lattice units in orthogonal box = (0.0000000 -38.008881 0.0000000) to (13.438169 38.008881 4.3599177) create_atoms CPU = 0.001 seconds 152 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9509043 4.0009349 4.3599177 Created 154 atoms using lattice units in orthogonal box = (0.0000000 -38.008881 0.0000000) to (13.438169 38.008881 4.3599177) create_atoms CPU = 0.000 seconds 154 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 5 23 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 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 2 atoms, new total = 304 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_152208847456_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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 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) = 4.811 | 4.811 | 4.811 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1177.4141 0 -1177.4141 456313.32 48 0 -1968.3342 0 -1968.3342 8217.2794 Loop time of 7.46666 on 1 procs for 48 steps with 304 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 = -1177.41412505632 -1968.33238962108 -1968.33415663441 Force two-norm initial, final = 2308.0544 0.16514522 Force max component initial, final = 713.56272 0.028047807 Final line search alpha, max atom move = 1.0000000 0.028047807 Iterations, force evaluations = 48 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4442 | 7.4442 | 7.4442 | 0.0 | 99.70 Neigh | 0.017591 | 0.017591 | 0.017591 | 0.0 | 0.24 Comm | 0.0027357 | 0.0027357 | 0.0027357 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002125 | | | 0.03 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2873.00 ave 2873 max 2873 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: 22344.0 ave 22344 max 22344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22344 Ave neighs/atom = 73.500000 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.811 | 4.811 | 4.811 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1968.3342 0 -1968.3342 8217.2794 4453.8283 58 0 -1968.7698 0 -1968.7698 -154.6631 4469.5786 Loop time of 1.12309 on 1 procs for 10 steps with 304 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 = -1968.33415663441 -1968.76839382594 -1968.76984465738 Force two-norm initial, final = 89.012879 1.3663431 Force max component initial, final = 80.799493 0.64884895 Final line search alpha, max atom move = 0.00044634481 0.00028961036 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032647 | 0.00032647 | 0.00032647 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001502 | | | 0.13 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2920.00 ave 2920 max 2920 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: 22040.0 ave 22040 max 22040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22040 Ave neighs/atom = 72.500000 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1968.7698 0 -1968.7698 -154.6631 Loop time of 2.293e-06 on 1 procs for 0 steps with 304 atoms 130.8% 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 | | 2.293e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2897.00 ave 2897 max 2897 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: 22176.0 ave 22176 max 22176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22176 Ave neighs/atom = 72.947368 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 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) = 4.949 | 4.949 | 4.949 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 -1968.7698 -1968.7698 13.562091 75.953142 4.3390453 -154.6631 -154.6631 -201.68569 -30.829028 -231.47456 2.5301282 866.28046 Loop time of 1.592e-06 on 1 procs for 0 steps with 304 atoms 125.6% 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 | | 1.592e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2897.00 ave 2897 max 2897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11088.0 ave 11088 max 11088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22176.0 ave 22176 max 22176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22176 Ave neighs/atom = 72.947368 Neighbor list builds = 0 Dangerous builds = 0 304 -1968.76984465738 eV 2.53012816690066 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09