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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -29.240308 0.0000000) to (25.320366 29.240308 4.9657324) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5446812 4.4980678 4.9657324 Created 316 atoms using lattice units in orthogonal box = (0.0000000 -29.240308 0.0000000) to (25.320366 29.240308 4.9657324) create_atoms CPU = 0.003 seconds 316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5446812 4.4980678 4.9657324 Created 318 atoms using lattice units in orthogonal box = (0.0000000 -29.240308 0.0000000) to (25.320366 29.240308 4.9657324) create_atoms CPU = 0.002 seconds 318 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 16 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 627 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2417.617 0 -2417.617 36908.965 159 0 -2530.8621 0 -2530.8621 -65833.116 Loop time of 3.39498 on 1 procs for 159 steps with 627 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 = -2417.61698561966 -2530.85984187544 -2530.86207535178 Force two-norm initial, final = 86.021787 0.18425075 Force max component initial, final = 22.986693 0.070757445 Final line search alpha, max atom move = 1.0000000 0.070757445 Iterations, force evaluations = 159 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3062 | 3.3062 | 3.3062 | 0.0 | 97.39 Neigh | 0.02856 | 0.02856 | 0.02856 | 0.0 | 0.84 Comm | 0.032474 | 0.032474 | 0.032474 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02771 | | | 0.82 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494.00 ave 4494 max 4494 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: 98374.0 ave 98374 max 98374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98374 Ave neighs/atom = 156.89633 Neighbor list builds = 2 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159 0 -2530.8621 0 -2530.8621 -65833.116 7353.0114 215 0 -2539.3123 0 -2539.3123 -19909.806 6941.4353 Loop time of 0.737924 on 1 procs for 56 steps with 627 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 = -2530.86207535178 -2539.30997083627 -2539.31226146552 Force two-norm initial, final = 395.02635 6.3651850 Force max component initial, final = 303.39766 5.2557048 Final line search alpha, max atom move = 0.00059187659 0.0031107286 Iterations, force evaluations = 56 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70903 | 0.70903 | 0.70903 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060547 | 0.0060547 | 0.0060547 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02284 | | | 3.10 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4498.00 ave 4498 max 4498 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: 98246.0 ave 98246 max 98246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98246 Ave neighs/atom = 156.69219 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2539.3123 0 -2539.3123 -19909.806 Loop time of 6.625e-06 on 1 procs for 0 steps with 627 atoms 196.2% 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 | | 6.625e-06 | | |100.00 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 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: 102840.0 ave 102840 max 102840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102840 Ave neighs/atom = 164.01914 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.045 | 5.045 | 5.045 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 -2539.3123 -2539.3123 24.438281 58.480616 4.8569842 -19909.806 -19909.806 -1170.8269 -58096.088 -462.50331 2.2814142 2683.3793 Loop time of 6.635e-06 on 1 procs for 0 steps with 627 atoms 256.2% 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 | | 6.635e-06 | | |100.00 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4626.00 ave 4626 max 4626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51420.0 ave 51420 max 51420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102840.0 ave 102840 max 102840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102840 Ave neighs/atom = 164.01914 Neighbor list builds = 0 Dangerous builds = 0 627 -2539.31226146552 eV 2.2814142275175 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04