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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -43.487413 0.0000000) to (15.375122 43.487413 5.1250408) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1250408 6.0399185 5.1250408 Created 288 atoms using lattice units in orthogonal box = (0.0000000 -43.487413 0.0000000) to (15.375122 43.487413 5.1250408) create_atoms CPU = 0.001 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1250408 6.0399185 5.1250408 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -43.487413 0.0000000) to (15.375122 43.487413 5.1250408) create_atoms CPU = 0.001 seconds 292 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 580 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_427873955970_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.524 | 4.524 | 4.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1616.2762 0 -1616.2762 267899.34 287 0 -2441.3275 0 -2441.3275 12573.994 Loop time of 21.3666 on 1 procs for 287 steps with 580 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 = -1616.27624278124 -2441.32529912468 -2441.32753826494 Force two-norm initial, final = 2070.1790 0.15619410 Force max component initial, final = 733.06201 0.041924184 Final line search alpha, max atom move = 1.0000000 0.041924184 Iterations, force evaluations = 287 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.301 | 21.301 | 21.301 | 0.0 | 99.69 Neigh | 0.028446 | 0.028446 | 0.028446 | 0.0 | 0.13 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01573 | | | 0.07 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4212.00 ave 4212 max 4212 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: 72698.0 ave 72698 max 72698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72698 Ave neighs/atom = 125.34138 Neighbor list builds = 6 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287 0 -2441.3275 0 -2441.3275 12573.994 6853.4536 305 0 -2443.3686 0 -2443.3686 -10.726464 6901.4191 Loop time of 0.897986 on 1 procs for 18 steps with 580 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 = -2441.32753826495 -2443.36703338783 -2443.36862208875 Force two-norm initial, final = 191.39468 1.6679865 Force max component initial, final = 158.08076 0.56217841 Final line search alpha, max atom move = 0.00030613913 0.00017210481 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88953 | 0.88953 | 0.88953 | 0.0 | 99.06 Neigh | 0.0045206 | 0.0045206 | 0.0045206 | 0.0 | 0.50 Comm | 0.0008119 | 0.0008119 | 0.0008119 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003121 | | | 0.35 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4253.00 ave 4253 max 4253 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: 71936.0 ave 71936 max 71936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71936 Ave neighs/atom = 124.02759 Neighbor list builds = 1 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.662 | 4.662 | 4.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2443.3686 0 -2443.3686 -10.726464 Loop time of 1.787e-06 on 1 procs for 0 steps with 580 atoms 167.9% 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 | | 1.787e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261.00 ave 4261 max 4261 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: 71814.0 ave 71814 max 71814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71814 Ave neighs/atom = 123.81724 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 ghost atom cutoff = 7 binsize = 3.5, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.662 | 4.662 | 4.662 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 -2443.3686 -2443.3686 15.431854 88.502093 5.0532032 -10.726464 -10.726464 -45.654508 -115.20622 128.68134 2.320661 2344.4967 Loop time of 1.969e-06 on 1 procs for 0 steps with 580 atoms 152.4% 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 | | 1.969e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4261.00 ave 4261 max 4261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907.0 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71814.0 ave 71814 max 71814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71814 Ave neighs/atom = 123.81724 Neighbor list builds = 0 Dangerous builds = 0 580 -2443.36862208875 eV 2.32066097191878 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22