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 = 2.8502431 2.8502431 2.8502431 Created orthogonal box = (0.0000000 -33.242111 0.0000000) to (16.619630 33.242111 2.8502431) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9105012 3.9105012 2.8502431 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.242111 0.0000000) to (16.619630 33.242111 2.8502431) create_atoms CPU = 0.001 seconds 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9105012 3.9105012 2.8502431 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -33.242111 0.0000000) to (16.619630 33.242111 2.8502431) create_atoms CPU = 0.001 seconds 138 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 22 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 268 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_304347095149_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1137.8718 0 -1137.8718 -4671.3505 26 0 -1142.9304 0 -1142.9304 -14985.8 Loop time of 2.06397 on 1 procs for 26 steps with 268 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 = -1137.87182501243 -1142.929511661 -1142.93042501179 Force two-norm initial, final = 8.0556577 0.088357514 Force max component initial, final = 2.8439966 0.024837129 Final line search alpha, max atom move = 1.0000000 0.024837129 Iterations, force evaluations = 26 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0584 | 2.0584 | 2.0584 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002992 | 0.002992 | 0.002992 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002627 | | | 0.13 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2746.00 ave 2746 max 2746 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: 17240.0 ave 17240 max 17240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17240 Ave neighs/atom = 64.328358 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -1142.9304 0 -1142.9304 -14985.8 3149.3567 38 0 -1143.1599 0 -1143.1599 -39.869859 3120.29 Loop time of 0.661005 on 1 procs for 12 steps with 268 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 = -1142.93042501179 -1143.15987141507 -1143.15991728102 Force two-norm initial, final = 47.559534 0.31174678 Force max component initial, final = 43.890682 0.18931859 Final line search alpha, max atom move = 0.0048600193 0.00092009202 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6572 | 0.6572 | 0.6572 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087722 | 0.00087722 | 0.00087722 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002926 | | | 0.44 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2746.00 ave 2746 max 2746 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: 17532.0 ave 17532 max 17532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17532 Ave neighs/atom = 65.417910 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1143.1599 0 -1143.1599 -39.869859 Loop time of 6.084e-06 on 1 procs for 0 steps with 268 atoms 180.8% 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 | | 6.084e-06 | | |100.00 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2746.00 ave 2746 max 2746 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: 17648.0 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 65.850746 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.556 | 4.556 | 4.556 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 -1143.1599 -1143.1599 16.652005 66.484222 2.8184469 -39.869859 -39.869859 -45.006289 -170.72835 96.125059 2.3035637 195.98889 Loop time of 6.565e-06 on 1 procs for 0 steps with 268 atoms 228.5% 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 | | 6.565e-06 | | |100.00 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2746.00 ave 2746 max 2746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8824.00 ave 8824 max 8824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17648.0 ave 17648 max 17648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17648 Ave neighs/atom = 65.850746 Neighbor list builds = 0 Dangerous builds = 0 268 -1143.15991728102 eV 2.30356374200414 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03