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 = 3.6584048 3.6584048 3.6584048 Created orthogonal box = (0.0000000 -36.584048 0.0000000) to (5.1737657 36.584048 5.1737657) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1737657 3.6584048 5.1737657 Created 80 atoms using lattice units in orthogonal box = (0.0000000 -36.584048 0.0000000) to (5.1737657 36.584048 5.1737657) create_atoms CPU = 0.000 seconds 80 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1737657 3.6584048 5.1737657 Created 84 atoms using lattice units in orthogonal box = (0.0000000 -36.584048 0.0000000) to (5.1737657 36.584048 5.1737657) create_atoms CPU = 0.000 seconds 84 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 164 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_249706810527_005#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3.4613728 0 3.4613728 825354.14 70 0 -637.81859 0 -637.81859 18936.97 Loop time of 0.178025 on 1 procs for 70 steps with 164 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 3.46137282082519 -637.818156492866 -637.818591563395 Force two-norm initial, final = 1831.6252 0.077703519 Force max component initial, final = 637.02283 0.013287696 Final line search alpha, max atom move = 1.0000000 0.013287696 Iterations, force evaluations = 70 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17164 | 0.17164 | 0.17164 | 0.0 | 96.41 Neigh | 0.0016306 | 0.0016306 | 0.0016306 | 0.0 | 0.92 Comm | 0.0030018 | 0.0030018 | 0.0030018 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001754 | | | 0.99 Nlocal: 164.000 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2588.00 ave 2588 max 2588 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: 22504.0 ave 22504 max 22504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22504 Ave neighs/atom = 137.21951 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.432 | 4.432 | 4.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -637.81859 0 -637.81859 18936.97 1958.5528 346 0 -656.94135 0 -656.94135 -605.31427 1911.1932 Loop time of 0.463307 on 1 procs for 276 steps with 164 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -637.818591563395 -656.940915332768 -656.9413492452 Force two-norm initial, final = 40.737000 1.4214542 Force max component initial, final = 26.090588 0.96189780 Final line search alpha, max atom move = 0.0014642668 0.0014084750 Iterations, force evaluations = 276 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40722 | 0.40722 | 0.40722 | 0.0 | 87.89 Neigh | 0.021996 | 0.021996 | 0.021996 | 0.0 | 4.75 Comm | 0.0073188 | 0.0073188 | 0.0073188 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02678 | | | 5.78 Nlocal: 164.000 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2510.00 ave 2510 max 2510 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: 22696.0 ave 22696 max 22696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22696 Ave neighs/atom = 138.39024 Neighbor list builds = 14 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -656.94135 0 -656.94135 -605.31427 Loop time of 1.945e-06 on 1 procs for 0 steps with 164 atoms 154.2% 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 | | 1.945e-06 | | |100.00 Nlocal: 164.000 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2482.00 ave 2482 max 2482 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: 22680.0 ave 22680 max 22680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22680 Ave neighs/atom = 138.29268 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.567 | 4.567 | 4.567 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 -656.94135 -656.94135 5.7150453 58.539697 5.7126083 -605.31427 -605.31427 -791.73794 -645.15402 -379.05083 2.4295158 94.732155 Loop time of 2.475e-06 on 1 procs for 0 steps with 164 atoms 161.6% 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 | | 2.475e-06 | | |100.00 Nlocal: 164.000 ave 164 max 164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2482.00 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11340.0 ave 11340 max 11340 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22680.0 ave 22680 max 22680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22680 Ave neighs/atom = 138.29268 Neighbor list builds = 0 Dangerous builds = 0 164 -656.9413492452 eV 2.4295158340176 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00