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 -54.135447 0.0000000) to (27.067724 54.135447 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3893606 4.3893606 3.1465590 Created 296 atoms using lattice units in orthogonal box = (0.0000000 -54.135447 0.0000000) to (27.067724 54.135447 3.1465590) create_atoms CPU = 0.001 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3893606 4.3893606 3.1465590 Created 298 atoms using lattice units in orthogonal box = (0.0000000 -54.135447 0.0000000) to (27.067724 54.135447 3.1465590) create_atoms CPU = 0.000 seconds 298 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 = 10 38 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 0 atoms, new total = 594 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 = 10 38 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) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3972.993 0 -3972.993 34474.904 26 0 -5824.7177 0 -5824.7177 24194.698 Loop time of 3.64384 on 1 procs for 26 steps with 594 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3972.99299845037 -5824.71495403393 -5824.71773121982 Force two-norm initial, final = 31.469090 385.75504 Force max component initial, final = 6.4367305 138.47157 Final line search alpha, max atom move = 4.4460029e-08 6.1564500e-06 Iterations, force evaluations = 26 263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6281 | 3.6281 | 3.6281 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092143 | 0.0092143 | 0.0092143 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006528 | | | 0.18 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106.00 ave 4106 max 4106 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: 34360.0 ave 34360 max 34360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34360 Ave neighs/atom = 57.845118 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 = 10 38 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -5824.7177 0 -5824.7177 24194.698 9221.4524 27 0 -5824.7181 0 -5824.7181 24128.363 9221.4716 Loop time of 0.0425289 on 1 procs for 1 steps with 594 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 = -5824.71773121976 -5824.71773121976 -5824.71806297948 Force two-norm initial, final = 458.56516 436.33387 Force max component initial, final = 167.68220 165.35256 Final line search alpha, max atom move = 5.9636623e-06 0.00098610681 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04207 | 0.04207 | 0.04207 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.6186e-05 | 9.6186e-05 | 9.6186e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003632 | | | 0.85 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106.00 ave 4106 max 4106 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: 34392.0 ave 34392 max 34392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34392 Ave neighs/atom = 57.898990 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 = 10 38 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) = 4.619 | 4.619 | 4.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5824.7181 0 -5824.7181 24128.363 Loop time of 1.67e-06 on 1 procs for 0 steps with 594 atoms 179.6% 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 | | 1.67e-06 | | |100.00 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106.00 ave 4106 max 4106 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: 34392.0 ave 34392 max 34392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34392 Ave neighs/atom = 57.898990 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 = 10 38 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) = 4.619 | 4.619 | 4.619 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 -5824.7181 -5824.7181 27.067746 108.27098 3.1465604 24128.363 24128.363 28729.059 27549.019 16107.011 0.0056879151 427.44287 Loop time of 1.507e-06 on 1 procs for 0 steps with 594 atoms 132.7% 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 | | 1.507e-06 | | |100.00 Nlocal: 594.000 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106.00 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17196.0 ave 17196 max 17196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34392.0 ave 34392 max 34392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34392 Ave neighs/atom = 57.898990 Neighbor list builds = 0 Dangerous builds = 0 594 -5824.71806297948 eV 0.0056879151063716 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03