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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -57.346740 0.0000000) to (33.109156 57.346740 4.9540038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4474986 4.5649147 4.9540038 Created 803 atoms using lattice units in orthogonal box = (0.0000000 -57.346740 0.0000000) to (33.109156 57.346740 4.9540038) create_atoms CPU = 0.002 seconds 803 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4474986 4.5649147 4.9540038 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.346740 0.0000000) to (33.109156 57.346740 4.9540038) create_atoms CPU = 0.002 seconds 806 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 13 43 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 1609 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_137964310702_004#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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 13 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.860 | 5.860 | 5.860 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6732.1738 0 -6732.1738 22014.258 42 0 -6860.0786 0 -6860.0786 5011.9252 Loop time of 9.14519 on 1 procs for 42 steps with 1609 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 = -6732.17378128052 -6860.07342631661 -6860.07860975129 Force two-norm initial, final = 173.72738 0.27895203 Force max component initial, final = 62.179873 0.064623218 Final line search alpha, max atom move = 0.84902637 0.054866816 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1304 | 9.1304 | 9.1304 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067426 | 0.0067426 | 0.0067426 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00805 | | | 0.09 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750.00 ave 5750 max 5750 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: 93128.0 ave 93128 max 93128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93128 Ave neighs/atom = 57.879428 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 13 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.860 | 5.860 | 5.860 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -6860.0786 0 -6860.0786 5011.9252 18812.356 45 0 -6860.2055 0 -6860.2055 252.93159 18862.726 Loop time of 0.60415 on 1 procs for 3 steps with 1609 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 = -6860.07860975129 -6860.19977569103 -6860.2055423266 Force two-norm initial, final = 112.93320 5.8120671 Force max component initial, final = 98.214880 4.6954617 Final line search alpha, max atom move = 8.3121506e-05 0.00039029384 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6023 | 0.6023 | 0.6023 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027504 | 0.00027504 | 0.00027504 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001578 | | | 0.26 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739.00 ave 5739 max 5739 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: 92992.0 ave 92992 max 92992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92992 Ave neighs/atom = 57.794904 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 13 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.997 | 5.997 | 5.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6860.2055 0 -6860.2055 252.93159 Loop time of 2.463e-06 on 1 procs for 0 steps with 1609 atoms 203.0% 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 | | 2.463e-06 | | |100.00 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737.00 ave 5737 max 5737 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: 92980.0 ave 92980 max 92980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92980 Ave neighs/atom = 57.787446 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 13 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.997 | 5.997 | 5.997 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 -6860.2055 -6860.2055 33.117673 114.96031 4.9544646 252.93159 252.93159 81.512455 399.75452 277.52781 2.2584184 637.5348 Loop time of 2.342e-06 on 1 procs for 0 steps with 1609 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 | | 2.342e-06 | | |100.00 Nlocal: 1609.00 ave 1609 max 1609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737.00 ave 5737 max 5737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46490.0 ave 46490 max 46490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92980.0 ave 92980 max 92980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92980 Ave neighs/atom = 57.787446 Neighbor list builds = 0 Dangerous builds = 0 1609 -6860.2055423266 eV 2.2584184235403 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10