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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -37.421633 0.0000000) to (37.418113 37.421633 3.5200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9670062 4.9670062 3.5200000 Created 453 atoms using lattice units in orthogonal box = (0.0000000 -37.421633 0.0000000) to (37.418113 37.421633 3.5200000) create_atoms CPU = 0.001 seconds 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9670062 4.9670062 3.5200000 Created 453 atoms using lattice units in orthogonal box = (0.0000000 -37.421633 0.0000000) to (37.418113 37.421633 3.5200000) create_atoms CPU = 0.000 seconds 453 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 18 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 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 901 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_266134052596_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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.400 | 5.400 | 5.400 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3954.8106 0 -3954.8106 11353.859 59 0 -3998.4424 0 -3998.4424 -1839.0986 Loop time of 1.32701 on 1 procs for 59 steps with 901 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 = -3954.81061174229 -3998.43852831738 -3998.44239733157 Force two-norm initial, final = 23.096190 0.20876500 Force max component initial, final = 5.1481416 0.022027113 Final line search alpha, max atom move = 1.0000000 0.022027113 Iterations, force evaluations = 59 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 98.18 Neigh | 0.01188 | 0.01188 | 0.01188 | 0.0 | 0.90 Comm | 0.0074256 | 0.0074256 | 0.0074256 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00487 | | | 0.37 Nlocal: 901.000 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8879.00 ave 8879 max 8879 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: 223156.0 ave 223156 max 223156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223156 Ave neighs/atom = 247.67592 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.400 | 5.400 | 5.400 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3998.4424 0 -3998.4424 -1839.0986 9857.7381 62 0 -3998.4776 0 -3998.4776 -1061.8426 9853.4497 Loop time of 0.0665582 on 1 procs for 3 steps with 901 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 = -3998.44239733157 -3998.47630191593 -3998.47760391435 Force two-norm initial, final = 28.757577 3.2544211 Force max component initial, final = 28.468581 3.1148139 Final line search alpha, max atom move = 0.00020293936 0.00063211836 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065068 | 0.065068 | 0.065068 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031382 | 0.00031382 | 0.00031382 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001176 | | | 1.77 Nlocal: 901.000 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8867.00 ave 8867 max 8867 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: 222316.0 ave 222316 max 222316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222316 Ave neighs/atom = 246.74362 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3998.4776 0 -3998.4776 -1061.8426 Loop time of 1.734e-06 on 1 procs for 0 steps with 901 atoms 115.3% 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 | | 1.734e-06 | | |100.00 Nlocal: 901.000 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8867.00 ave 8867 max 8867 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: 222496.0 ave 222496 max 222496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222496 Ave neighs/atom = 246.94340 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.538 | 5.538 | 5.538 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 -3998.4776 -3998.4776 37.341023 74.843266 3.5257325 -1061.8426 -1061.8426 -505.42707 -2530.5767 -149.52406 2.2287695 139.04052 Loop time of 2.361e-06 on 1 procs for 0 steps with 901 atoms 211.8% 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 | | 2.361e-06 | | |100.00 Nlocal: 901.000 ave 901 max 901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8867.00 ave 8867 max 8867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111248.0 ave 111248 max 111248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222496.0 ave 222496 max 222496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222496 Ave neighs/atom = 246.94340 Neighbor list builds = 0 Dangerous builds = 0 901 -3998.47760391435 eV 2.22876953807304 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01