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 = 3.9211406 3.9211406 3.9211406 Created orthogonal box = (0 -55.453303 0) to (27.726651 55.453303 3.9211406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4362642 4.4362642 3.9211406 Created 400 atoms using lattice units in orthogonal box = (0 -55.453303 0) to (27.726651 55.453303 3.9211406) create_atoms CPU = 0.000 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4362642 4.4362642 3.9211406 Created 402 atoms using lattice units in orthogonal box = (0 -55.453303 0) to (27.726651 55.453303 3.9211406) create_atoms CPU = 0.000 seconds 402 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1134) 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 25 1 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 800 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_878712978062_003#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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 22095.979 0 22095.979 11119666 61 0 -4136.4664 0 -4136.4664 13911.016 Loop time of 0.52975 on 1 procs for 61 steps with 800 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 22095.9788301964 -4136.46339208708 -4136.46635251683 Force two-norm initial, final = 168064.54 0.2498251 Force max component initial, final = 49579.456 0.05595382 Final line search alpha, max atom move = 1 0.05595382 Iterations, force evaluations = 61 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52057 | 0.52057 | 0.52057 | 0.0 | 98.27 Neigh | 0.0045523 | 0.0045523 | 0.0045523 | 0.0 | 0.86 Comm | 0.0031162 | 0.0031162 | 0.0031162 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001508 | | | 0.28 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7614 ave 7614 max 7614 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: 160032 ave 160032 max 160032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160032 Ave neighs/atom = 200.04 Neighbor list builds = 1 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -4136.4664 0 -4136.4664 13911.016 12057.777 65 0 -4136.6991 0 -4136.6991 -8.6858503 12102.071 Loop time of 0.0328745 on 1 procs for 4 steps with 800 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 = -4136.46635251683 -4136.69911284964 -4136.69912365389 Force two-norm initial, final = 187.2732 0.39779049 Force max component initial, final = 142.5064 0.09661734 Final line search alpha, max atom move = 0.00087952653 8.4977514e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032096 | 0.032096 | 0.032096 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018682 | 0.00018682 | 0.00018682 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005912 | | | 1.80 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7639 ave 7639 max 7639 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: 159832 ave 159832 max 159832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159832 Ave neighs/atom = 199.79 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.202 | 5.202 | 5.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4136.6991 0 -4136.6991 -8.6858503 Loop time of 5.71e-07 on 1 procs for 0 steps with 800 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7639 ave 7639 max 7639 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: 159712 ave 159712 max 159712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159712 Ave neighs/atom = 199.64 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.202 | 5.202 | 5.202 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 -4136.6991 -4136.6991 27.736774 111.19554 3.9238862 -8.6858503 -8.6858503 -11.017787 -12.155314 -2.8844503 2.4658315 369.87462 Loop time of 5.11e-07 on 1 procs for 0 steps with 800 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7639 ave 7639 max 7639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79856 ave 79856 max 79856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159712 ave 159712 max 159712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159712 Ave neighs/atom = 199.64 Neighbor list builds = 0 Dangerous builds = 0 800 -4136.69912365389 eV 2.46583146553167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00