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 -35.031892 0.0000000) to (4.0451345 35.031892 4.9542577) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0451345 4.6709189 4.9542577 Created 60 atoms using lattice units in orthogonal box = (0.0000000 -35.031892 0.0000000) to (4.0451345 35.031892 4.9542577) create_atoms CPU = 0.002 seconds 60 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0451345 4.6709189 4.9542577 Created 62 atoms using lattice units in orthogonal box = (0.0000000 -35.031892 0.0000000) to (4.0451345 35.031892 4.9542577) create_atoms CPU = 0.001 seconds 62 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 = 2 18 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 120 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 = 2 18 2 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -515.80526 0 -515.80526 3915.5695 106 0 -526.25259 0 -526.25259 443.10039 Loop time of 0.514439 on 1 procs for 106 steps with 120 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 = -515.80526442713 -526.252183957921 -526.252590786813 Force two-norm initial, final = 2.2837821 0.062162670 Force max component initial, final = 0.76784062 0.011959526 Final line search alpha, max atom move = 1.0000000 0.011959526 Iterations, force evaluations = 106 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48842 | 0.48842 | 0.48842 | 0.0 | 94.94 Neigh | 0.0089318 | 0.0089318 | 0.0089318 | 0.0 | 1.74 Comm | 0.011256 | 0.011256 | 0.011256 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005834 | | | 1.13 Nlocal: 120.000 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2603.00 ave 2603 max 2603 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: 19316.0 ave 19316 max 19316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19316 Ave neighs/atom = 160.96667 Neighbor list builds = 3 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 = 2 18 2 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -526.25259 0 -526.25259 443.10039 1404.123 173 0 -527.27765 0 -527.27765 21.984353 1396.1868 Loop time of 0.214425 on 1 procs for 67 steps with 120 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 = -526.252590786815 -527.277518254076 -527.277648507174 Force two-norm initial, final = 50.974828 0.28270085 Force max component initial, final = 39.511967 0.12589073 Final line search alpha, max atom move = 0.00088294469 0.00011115456 Iterations, force evaluations = 67 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19278 | 0.19278 | 0.19278 | 0.0 | 89.91 Neigh | 0.0055772 | 0.0055772 | 0.0055772 | 0.0 | 2.60 Comm | 0.0042817 | 0.0042817 | 0.0042817 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01178 | | | 5.49 Nlocal: 120.000 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2611.00 ave 2611 max 2611 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: 19128.0 ave 19128 max 19128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19128 Ave neighs/atom = 159.40000 Neighbor list builds = 2 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 = 2 18 2 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) = 4.560 | 4.560 | 4.560 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -527.27765 0 -527.27765 21.984353 Loop time of 6.314e-06 on 1 procs for 0 steps with 120 atoms 190.1% 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 | | 6.314e-06 | | |100.00 Nlocal: 120.000 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589.00 ave 2589 max 2589 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: 19008.0 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19008 Ave neighs/atom = 158.40000 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 = 2 18 2 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) = 4.560 | 4.560 | 4.560 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 -527.27765 -527.27765 4.0793148 67.412694 5.0770873 21.984353 21.984353 -145.685 117.23136 94.406706 2.5099054 733.20985 Loop time of 6.645e-06 on 1 procs for 0 steps with 120 atoms 240.8% 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 | | 6.645e-06 | | |100.00 Nlocal: 120.000 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2589.00 ave 2589 max 2589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9504.00 ave 9504 max 9504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19008.0 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19008 Ave neighs/atom = 158.40000 Neighbor list builds = 0 Dangerous builds = 0 120 -527.277648507173 eV 2.50990539975688 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01