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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -28.606280 0.0000000) to (2.8603420 28.606280 2.8603420) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420 Created 21 atoms using lattice units in orthogonal box = (0.0000000 -28.606280 0.0000000) to (2.8603420 28.606280 2.8603420) create_atoms CPU = 0.000 seconds 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420 Created 21 atoms using lattice units in orthogonal box = (0.0000000 -28.606280 0.0000000) to (2.8603420 28.606280 2.8603420) create_atoms CPU = 0.000 seconds 21 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 15 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 42 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -158.12621 0 -158.12621 2927.8308 22 0 -169.31353 0 -169.31353 7121.6332 Loop time of 0.0214736 on 1 procs for 22 steps with 42 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 = -158.126213516008 -169.313383691014 -169.313534123042 Force two-norm initial, final = 18.466569 0.039402372 Force max component initial, final = 7.2928345 0.011885597 Final line search alpha, max atom move = 1.0000000 0.011885597 Iterations, force evaluations = 22 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020484 | 0.020484 | 0.020484 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069589 | 0.00069589 | 0.00069589 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002941 | | | 1.37 Nlocal: 42.0000 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2058.00 ave 2058 max 2058 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: 7464.00 ave 7464 max 7464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7464 Ave neighs/atom = 177.71429 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.391 | 4.391 | 4.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -169.31353 0 -169.31353 7121.6332 468.08779 470 0 -182.84018 0 -182.84018 -24996.43 492.60447 Loop time of 0.245351 on 1 procs for 448 steps with 42 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -169.313534123042 -182.84013172128 -182.840184472279 Force two-norm initial, final = 7.6095040 0.29553216 Force max component initial, final = 5.4210481 0.20491670 Final line search alpha, max atom move = 0.0063314631 0.0012974225 Iterations, force evaluations = 448 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2115 | 0.2115 | 0.2115 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070343 | 0.0070343 | 0.0070343 | 0.0 | 2.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02682 | | | 10.93 Nlocal: 42.0000 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2058.00 ave 2058 max 2058 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: 7312.00 ave 7312 max 7312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7312 Ave neighs/atom = 174.09524 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -182.84018 0 -182.84018 -24996.43 Loop time of 1.745e-06 on 1 procs for 0 steps with 42 atoms 114.6% 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 | | 1.745e-06 | | |100.00 Nlocal: 42.0000 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2394.00 ave 2394 max 2394 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: 7116.00 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7116 Ave neighs/atom = 169.42857 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.543 | 4.543 | 4.543 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 -182.84018 -182.84018 3.4415991 57.212561 2.501766 -24996.43 -24996.43 801.92115 -76165.503 374.29062 2.4051022 258.1852 Loop time of 1.366e-06 on 1 procs for 0 steps with 42 atoms 146.4% 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 | | 1.366e-06 | | |100.00 Nlocal: 42.0000 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3558.00 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7116.00 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7116 Ave neighs/atom = 169.42857 Neighbor list builds = 0 Dangerous builds = 0 42 -182.840184472279 eV 2.40510219200061 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00