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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 -56.304093 0.0000000) to (34.477333 56.304093 6.9654732) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9871746 4.0215178 4.6436488 Created 1181 atoms using lattice units in orthogonal box = (0.0000000 -56.304093 0.0000000) to (34.477333 56.304093 6.9654732) create_atoms CPU = 0.002 seconds 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9871746 4.0215178 4.6436488 Created 1181 atoms using lattice units in orthogonal box = (0.0000000 -56.304093 0.0000000) to (34.477333 56.304093 6.9654732) create_atoms CPU = 0.001 seconds 1181 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2362 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.508 | 6.508 | 6.508 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9112.1786 0 -9112.1786 63388.01 73 0 -9484.5042 0 -9484.5042 12369.813 Loop time of 2.6366 on 1 procs for 73 steps with 2362 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 = -9112.17859831261 -9484.49608646673 -9484.50415319873 Force two-norm initial, final = 357.60463 0.32838841 Force max component initial, final = 51.838636 0.097326233 Final line search alpha, max atom move = 1.0000000 0.097326233 Iterations, force evaluations = 73 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5761 | 2.5761 | 2.5761 | 0.0 | 97.71 Neigh | 0.028752 | 0.028752 | 0.028752 | 0.0 | 1.09 Comm | 0.015523 | 0.015523 | 0.015523 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01621 | | | 0.61 Nlocal: 2362.00 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10201.0 ave 10201 max 10201 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: 402956.0 ave 402956 max 402956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402956 Ave neighs/atom = 170.59949 Neighbor list builds = 1 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.508 | 6.508 | 6.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -9484.5042 0 -9484.5042 12369.813 27042.962 77 0 -9485.0133 0 -9485.0133 2258.1962 27184.082 Loop time of 0.127541 on 1 procs for 4 steps with 2362 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9484.50415319846 -9485.01315890676 -9485.01332598405 Force two-norm initial, final = 276.40805 0.66616863 Force max component initial, final = 197.30215 0.12374716 Final line search alpha, max atom move = 0.00044265434 5.4777216e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12419 | 0.12419 | 0.12419 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055089 | 0.00055089 | 0.00055089 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002802 | | | 2.20 Nlocal: 2362.00 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10229.0 ave 10229 max 10229 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: 401934.0 ave 401934 max 401934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401934 Ave neighs/atom = 170.16681 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.646 | 6.646 | 6.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9485.0133 0 -9485.0133 2258.1962 Loop time of 2.296e-06 on 1 procs for 0 steps with 2362 atoms 174.2% 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 | | 2.296e-06 | | |100.00 Nlocal: 2362.00 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10214.0 ave 10214 max 10214 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: 400746.0 ave 400746 max 400746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400746 Ave neighs/atom = 169.66384 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.646 | 6.646 | 6.646 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 -9485.0133 -9485.0133 34.570463 112.60819 6.9829593 2258.1962 2258.1962 -4.5500376 6773.8472 5.2914079 2.2677645 1680.5797 Loop time of 1.808e-06 on 1 procs for 0 steps with 2362 atoms 221.2% 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 | | 1.808e-06 | | |100.00 Nlocal: 2362.00 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10214.0 ave 10214 max 10214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200373.0 ave 200373 max 200373 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400746.0 ave 400746 max 400746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400746 Ave neighs/atom = 169.66384 Neighbor list builds = 0 Dangerous builds = 0 2362 -9485.01332598405 eV 2.26776450236798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03