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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -55.403917 0.0000000) to (27.700000 55.403917 3.9173716) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4320000 4.4320000 3.9173716 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -55.403917 0.0000000) to (27.700000 55.403917 3.9173716) create_atoms CPU = 0.002 seconds 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4320000 4.4320000 3.9173716 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -55.403917 0.0000000) to (27.700000 55.403917 3.9173716) create_atoms CPU = 0.001 seconds 402 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 797 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_020840179467_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.539 | 4.539 | 4.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4516.8268 0 -4516.8268 20572.819 51 0 -4577.9767 0 -4577.9767 3745.6146 Loop time of 3.02347 on 1 procs for 51 steps with 797 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 = -4516.82682038805 -4577.97241995562 -4577.97670993946 Force two-norm initial, final = 82.664324 0.25590840 Force max component initial, final = 24.034547 0.061291942 Final line search alpha, max atom move = 1.0000000 0.061291942 Iterations, force evaluations = 51 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.004 | 3.004 | 3.004 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097318 | 0.0097318 | 0.0097318 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009755 | | | 0.32 Nlocal: 797.000 ave 797 max 797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443.00 ave 4443 max 4443 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: 61940.0 ave 61940 max 61940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61940 Ave neighs/atom = 77.716437 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.539 | 4.539 | 4.539 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4577.9767 0 -4577.9767 3745.6146 12023.89 54 0 -4578.0092 0 -4578.0092 883.29858 12043.447 Loop time of 0.204462 on 1 procs for 3 steps with 797 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4577.97670993946 -4578.00743995513 -4578.00917074777 Force two-norm initial, final = 37.015260 0.27398743 Force max component initial, final = 34.380768 0.065355985 Final line search alpha, max atom move = 0.00010392638 6.7922109e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20193 | 0.20193 | 0.20193 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056301 | 0.00056301 | 0.00056301 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001973 | | | 0.96 Nlocal: 797.000 ave 797 max 797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443.00 ave 4443 max 4443 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: 61694.0 ave 61694 max 61694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61694 Ave neighs/atom = 77.407779 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.677 | 4.677 | 4.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4578.0092 0 -4578.0092 883.29858 Loop time of 6.745e-06 on 1 procs for 0 steps with 797 atoms 192.7% 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 | | 6.745e-06 | | |100.00 Nlocal: 797.000 ave 797 max 797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435.00 ave 4435 max 4435 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: 61694.0 ave 61694 max 61694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61694 Ave neighs/atom = 77.407779 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.677 | 4.677 | 4.677 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 -4578.0092 -4578.0092 27.75723 110.80783 3.9156532 883.29858 883.29858 -0.95463788 2650.4646 0.38582868 2.5061133 285.25198 Loop time of 6.876e-06 on 1 procs for 0 steps with 797 atoms 290.9% 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 | | 6.876e-06 | | |100.00 Nlocal: 797.000 ave 797 max 797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435.00 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30847.0 ave 30847 max 30847 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61694.0 ave 61694 max 61694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61694 Ave neighs/atom = 77.407779 Neighbor list builds = 0 Dangerous builds = 0 797 -4578.00917074777 eV 2.50611334554097 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03