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 = 3.6784521 3.6784521 3.6784521 Created orthogonal box = (0.0000000 -47.678189 0.0000000) to (27.527015 47.678189 6.3712660) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8986461 5.6759749 6.3712660 Created 672 atoms using lattice units in orthogonal box = (0.0000000 -47.678189 0.0000000) to (27.527015 47.678189 6.3712660) create_atoms CPU = 0.001 seconds 672 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8986461 5.6759749 6.3712660 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -47.678189 0.0000000) to (27.527015 47.678189 6.3712660) create_atoms CPU = 0.001 seconds 676 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 31 3 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1345 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5498.9483 0 -5498.9483 26548.906 351 0 -5668.6246 0 -5668.6246 -34917.224 Loop time of 2.6776 on 1 procs for 351 steps with 1345 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 = -5498.9483498602 -5668.61897102657 -5668.62458287129 Force two-norm initial, final = 155.86729 0.25318525 Force max component initial, final = 70.972651 0.081965350 Final line search alpha, max atom move = 1.0000000 0.081965350 Iterations, force evaluations = 351 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5458 | 2.5458 | 2.5458 | 0.0 | 95.08 Neigh | 0.072727 | 0.072727 | 0.072727 | 0.0 | 2.72 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03276 | | | 1.22 Nlocal: 1345.00 ave 1345 max 1345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 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: 95762.0 ave 95762 max 95762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95762 Ave neighs/atom = 71.198513 Neighbor list builds = 9 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.667 | 4.667 | 4.667 Mbytes Step Temp E_pair E_mol TotEng Press Volume 351 0 -5668.6246 0 -5668.6246 -34917.224 16723.786 367 0 -5674.9849 0 -5674.9849 52.638923 16292.767 Loop time of 0.0863732 on 1 procs for 16 steps with 1345 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 = -5668.62458287127 -5674.98443318993 -5674.98485645179 Force two-norm initial, final = 670.97075 1.9835479 Force max component initial, final = 462.31567 0.82611695 Final line search alpha, max atom move = 0.00043671088 0.00036077427 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073057 | 0.073057 | 0.073057 | 0.0 | 84.58 Neigh | 0.0084468 | 0.0084468 | 0.0084468 | 0.0 | 9.78 Comm | 0.00078224 | 0.00078224 | 0.00078224 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004087 | | | 4.73 Nlocal: 1345.00 ave 1345 max 1345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5123.00 ave 5123 max 5123 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: 97032.0 ave 97032 max 97032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97032 Ave neighs/atom = 72.142751 Neighbor list builds = 1 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.805 | 4.805 | 4.805 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5674.9849 0 -5674.9849 52.638923 Loop time of 1.952e-06 on 1 procs for 0 steps with 1345 atoms 153.7% 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 | | 1.952e-06 | | |100.00 Nlocal: 1345.00 ave 1345 max 1345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5114.00 ave 5114 max 5114 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: 97570.0 ave 97570 max 97570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97570 Ave neighs/atom = 72.542751 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.805 | 4.805 | 4.805 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 -5674.9849 -5674.9849 27.140134 94.013765 6.3854485 52.638923 52.638923 77.849246 80.093773 -0.026250822 2.2748159 1706.0774 Loop time of 2.088e-06 on 1 procs for 0 steps with 1345 atoms 191.6% 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 | | 2.088e-06 | | |100.00 Nlocal: 1345.00 ave 1345 max 1345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5114.00 ave 5114 max 5114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48785.0 ave 48785 max 48785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97570.0 ave 97570 max 97570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97570 Ave neighs/atom = 72.542751 Neighbor list builds = 0 Dangerous builds = 0 1345 -5674.98472195179 eV 2.27481587843532 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03