LAMMPS (23 Jun 2022) 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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 -77.317527 0) to (38.658764 77.317527 4.9497475) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9712524 6.9712524 4.9497475 Created 488 atoms using lattice units in orthogonal box = (0 -77.317527 0) to (38.658764 77.317527 4.9497475) create_atoms CPU = 0.000 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9712524 6.9712524 4.9497475 Created 490 atoms using lattice units in orthogonal box = (0 -77.317527 0) to (38.658764 77.317527 4.9497475) create_atoms CPU = 0.000 seconds 490 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 42 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 978 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_019208265157_001#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1849.8042 0 -1849.8042 16937.068 68 0 -1991.0316 0 -1991.0316 2088.282 Loop time of 1.44215 on 1 procs for 68 steps with 978 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1849.80419081462 -1991.02969895329 -1991.03164101778 Force two-norm initial, final = 177.66796 0.072921537 Force max component initial, final = 37.341524 0.014921413 Final line search alpha, max atom move = 1 0.014921413 Iterations, force evaluations = 68 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4341 | 1.4341 | 1.4341 | 0.0 | 99.44 Neigh | 0.0038637 | 0.0038637 | 0.0038637 | 0.0 | 0.27 Comm | 0.0022555 | 0.0022555 | 0.0022555 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00197 | | | 0.14 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5017 ave 5017 max 5017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52960 ave 52960 max 52960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52960 Ave neighs/atom = 54.151329 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.58 | 4.58 | 4.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1991.0316 0 -1991.0316 2088.282 29589.59 75 0 -1991.189 0 -1991.189 -31.514788 29716.978 Loop time of 0.109803 on 1 procs for 7 steps with 978 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1991.03164101778 -1991.18872782123 -1991.18897044173 Force two-norm initial, final = 74.04839 1.4059163 Force max component initial, final = 63.39612 1.1251215 Final line search alpha, max atom move = 0.00034970116 0.00039345631 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10892 | 0.10892 | 0.10892 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017474 | 0.00017474 | 0.00017474 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000713 | | | 0.65 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703 ave 5703 max 5703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52968 ave 52968 max 52968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52968 Ave neighs/atom = 54.159509 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.792 | 4.792 | 4.792 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1991.189 0 -1991.189 -31.514788 Loop time of 5.91e-07 on 1 procs for 0 steps with 978 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703 ave 5703 max 5703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52964 ave 52964 max 52964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52964 Ave neighs/atom = 54.155419 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.792 | 4.792 | 4.792 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 -1991.189 -1991.189 38.636737 155.51388 4.9457829 -31.514788 -31.514788 10.23001 -44.162576 -60.611797 3.178865 315.13272 Loop time of 5.31e-07 on 1 procs for 0 steps with 978 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703 ave 5703 max 5703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26482 ave 26482 max 26482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52964 ave 52964 max 52964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52964 Ave neighs/atom = 54.155419 Neighbor list builds = 0 Dangerous builds = 0 978 -1991.18897044173 eV 3.17886496443993 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01