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 = 3.6583649 3.6583649 3.6583649 Created orthogonal box = (0.0000000 -46.563383 0.0000000) to (10.975095 46.563383 5.1737092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0972748 5.1737092 5.1737092 Created 216 atoms using lattice units in orthogonal box = (0.0000000 -46.563383 0.0000000) to (10.975095 46.563383 5.1737092) create_atoms CPU = 0.002 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0972748 5.1737092 5.1737092 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -46.563383 0.0000000) to (10.975095 46.563383 5.1737092) create_atoms CPU = 0.001 seconds 218 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 = 3 25 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 4 atoms, new total = 430 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_469343973171_005#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 = 3 25 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) = 4.510 | 4.510 | 4.510 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1670.5918 0 -1670.5918 31795.161 196 0 -1727.1757 0 -1727.1757 -74852.196 Loop time of 2.77123 on 1 procs for 196 steps with 430 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 = -1670.59179719815 -1727.17403064586 -1727.17570697276 Force two-norm initial, final = 149.88547 0.13043061 Force max component initial, final = 45.901716 0.014728602 Final line search alpha, max atom move = 1.0000000 0.014728602 Iterations, force evaluations = 196 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7063 | 2.7063 | 2.7063 | 0.0 | 97.66 Neigh | 0.019608 | 0.019608 | 0.019608 | 0.0 | 0.71 Comm | 0.027484 | 0.027484 | 0.027484 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01782 | | | 0.64 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271.00 ave 4271 max 4271 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: 64304.0 ave 64304 max 64304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64304 Ave neighs/atom = 149.54419 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 = 3 25 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 : 196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.510 | 4.510 | 4.510 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196 0 -1727.1757 0 -1727.1757 -74852.196 5287.9191 241 0 -1736.9521 0 -1736.9521 -144.50941 4988.564 Loop time of 0.364855 on 1 procs for 45 steps with 430 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 = -1727.17570697276 -1736.95166923055 -1736.95211382051 Force two-norm initial, final = 442.69428 1.8124378 Force max component initial, final = 302.94834 0.99777588 Final line search alpha, max atom move = 0.00039387282 0.00039299680 Iterations, force evaluations = 45 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.348 | 0.348 | 0.348 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003366 | 0.003366 | 0.003366 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01349 | | | 3.70 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4248.00 ave 4248 max 4248 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: 64300.0 ave 64300 max 64300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64300 Ave neighs/atom = 149.53488 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 = 3 25 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) = 4.650 | 4.650 | 4.650 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1736.9521 0 -1736.9521 -144.50941 Loop time of 3.108e-06 on 1 procs for 0 steps with 430 atoms 128.7% 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 | | 3.108e-06 | | |100.00 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4509.00 ave 4509 max 4509 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: 68128.0 ave 68128 max 68128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68128 Ave neighs/atom = 158.43721 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 = 3 25 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) = 4.650 | 4.650 | 4.650 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 -1736.9521 -1736.9521 10.660788 93.581392 5.0003081 -144.50941 -144.50941 23.50506 -322.01996 -135.01333 2.3457457 1517.0079 Loop time of 2.952e-06 on 1 procs for 0 steps with 430 atoms 135.5% 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 | | 2.952e-06 | | |100.00 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4509.00 ave 4509 max 4509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34064.0 ave 34064 max 34064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68128.0 ave 68128 max 68128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68128 Ave neighs/atom = 158.43721 Neighbor list builds = 0 Dangerous builds = 0 430 -1736.95211382051 eV 2.34574565932862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03