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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -35.676797 0.0000000) to (3.5673230 35.676797 3.5673230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5673230 3.5673230 3.5673230 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -35.676797 0.0000000) to (3.5673230 35.676797 3.5673230) create_atoms CPU = 0.002 seconds 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5673230 3.5673230 3.5673230 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -35.676797 0.0000000) to (3.5673230 35.676797 3.5673230) create_atoms CPU = 0.001 seconds 42 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 2 26 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 84 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_196726067688_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 2 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.388 | 4.388 | 4.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -287.94061 0 -287.94061 321512.15 22 0 -351.74696 0 -351.74696 150744.85 Loop time of 0.387415 on 1 procs for 22 steps with 84 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 = -287.940613297341 -351.746682755618 -351.746961288215 Force two-norm initial, final = 47.757612 0.020079821 Force max component initial, final = 12.179011 0.0042897418 Final line search alpha, max atom move = 1.0000000 0.0042897418 Iterations, force evaluations = 22 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38349 | 0.38349 | 0.38349 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022484 | 0.0022484 | 0.0022484 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001675 | | | 0.43 Nlocal: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1716.00 ave 1716 max 1716 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: 4952.00 ave 4952 max 4952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4952 Ave neighs/atom = 58.952381 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 2 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -351.74696 0 -351.74696 150744.85 908.03108 69 0 -355.78506 0 -355.78506 -6426.3594 993.40197 Loop time of 0.530173 on 1 procs for 47 steps with 84 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 = -351.746961288215 -355.785044873391 -355.785055067979 Force two-norm initial, final = 108.42128 0.0037770922 Force max component initial, final = 76.665419 0.00084334040 Final line search alpha, max atom move = 1.0000000 0.00084334040 Iterations, force evaluations = 47 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51321 | 0.51321 | 0.51321 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037529 | 0.0037529 | 0.0037529 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01321 | | | 2.49 Nlocal: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1644.00 ave 1644 max 1644 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: 5208.00 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5208 Ave neighs/atom = 62.000000 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 2 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.525 | 4.525 | 4.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -355.78506 0 -355.78506 -6426.3594 Loop time of 1.4734e-05 on 1 procs for 0 steps with 84 atoms 176.5% 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 | | 1.473e-05 | | |100.00 Nlocal: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1644.00 ave 1644 max 1644 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: 5208.00 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5208 Ave neighs/atom = 62.000000 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 2 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.525 | 4.525 | 4.525 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 -355.78506 -355.78506 3.731252 71.353594 3.731252 -6426.3594 -6426.3594 -0.59350128 -19277.891 -0.59350129 2.5229391 4.283782e-06 Loop time of 1.2239e-05 on 1 procs for 0 steps with 84 atoms 196.1% 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 | | 1.224e-05 | | |100.00 Nlocal: 84.0000 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1644.00 ave 1644 max 1644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2604.00 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5208.00 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5208 Ave neighs/atom = 62.000000 Neighbor list builds = 0 Dangerous builds = 0 84 -355.785055067979 eV 2.52293911672115 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01