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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -40.298762 0.0000000) to (20.147808 40.298762 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4226895 4.4226895 3.1465590 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -40.298762 0.0000000) to (20.147808 40.298762 3.1465590) create_atoms CPU = 0.002 seconds 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4226895 4.4226895 3.1465590 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -40.298762 0.0000000) to (20.147808 40.298762 3.1465590) create_atoms CPU = 0.001 seconds 165 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 28 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 326 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_805823015127_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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.410 | 4.410 | 4.410 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2194.8653 0 -2194.8653 3817.2778 24 0 -2209.555 0 -2209.555 -9412.5096 Loop time of 0.836793 on 1 procs for 24 steps with 326 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 = -2194.86526881842 -2209.55324794363 -2209.55499104398 Force two-norm initial, final = 19.285967 0.13358184 Force max component initial, final = 5.0902631 0.036280486 Final line search alpha, max atom move = 1.0000000 0.036280486 Iterations, force evaluations = 24 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83204 | 0.83204 | 0.83204 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002447 | 0.002447 | 0.002447 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00231 | | | 0.28 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2289.00 ave 2289 max 2289 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: 18658.0 ave 18658 max 18658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18658 Ave neighs/atom = 57.233129 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -2209.555 0 -2209.555 -9412.5096 5109.5821 28 0 -2209.6146 0 -2209.6146 -1250.7453 5093.6362 Loop time of 0.138783 on 1 procs for 4 steps with 326 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2209.55499104398 -2209.61417905518 -2209.61457969859 Force two-norm initial, final = 45.640939 0.14435072 Force max component initial, final = 41.026871 0.038140719 Final line search alpha, max atom move = 0.00028887605 1.1017940e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13714 | 0.13714 | 0.13714 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035816 | 0.00035816 | 0.00035816 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001283 | | | 0.92 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2338.00 ave 2338 max 2338 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: 18784.0 ave 18784 max 18784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18784 Ave neighs/atom = 57.619632 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2209.6146 0 -2209.6146 -1250.7453 Loop time of 7.217e-06 on 1 procs for 0 steps with 326 atoms 180.1% 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 | | 7.217e-06 | | |100.00 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2338.00 ave 2338 max 2338 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: 18788.0 ave 18788 max 18788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18788 Ave neighs/atom = 57.631902 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.549 | 4.549 | 4.549 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 -2209.6146 -2209.6146 20.138845 80.597525 3.1381352 -1250.7453 -1250.7453 -5.1805195 -3742.7761 -4.2792893 2.4516293 139.79686 Loop time of 2.0477e-05 on 1 procs for 0 steps with 326 atoms 146.5% 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 | | 2.048e-05 | | |100.00 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2338.00 ave 2338 max 2338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9394.00 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18788.0 ave 18788 max 18788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18788 Ave neighs/atom = 57.631902 Neighbor list builds = 0 Dangerous builds = 0 326 -2209.61457969859 eV 2.4516293060833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01