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 = 4.0415970 4.0415970 4.0415970 Created orthogonal box = (0.0000000 -43.529332 0.0000000) to (21.764666 43.529332 4.0415970) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2535401 5.2535401 4.0415970 Created 231 atoms using lattice units in orthogonal box = (0.0000000 -43.529332 0.0000000) to (21.764666 43.529332 4.0415970) create_atoms CPU = 0.001 seconds 231 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2535401 5.2535401 4.0415970 Created 233 atoms using lattice units in orthogonal box = (0.0000000 -43.529332 0.0000000) to (21.764666 43.529332 4.0415970) create_atoms CPU = 0.000 seconds 233 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 8 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, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 1 atoms, new total = 463 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_736419017411_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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 8 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.827 | 4.827 | 4.827 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1522.4865 0 -1522.4865 12826.863 29 0 -1552.3547 0 -1552.3547 12950.185 Loop time of 1.9112 on 1 procs for 29 steps with 463 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1522.48650917115 -1552.35345419368 -1552.35472377356 Force two-norm initial, final = 58.782982 0.098458704 Force max component initial, final = 20.574343 0.011266563 Final line search alpha, max atom move = 1.0000000 0.011266563 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.908 | 1.908 | 1.908 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015174 | 0.0015174 | 0.0015174 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001669 | | | 0.09 Nlocal: 463.000 ave 463 max 463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2411.00 ave 2411 max 2411 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: 25014.0 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 54.025918 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 8 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.827 | 4.827 | 4.827 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -1552.3547 0 -1552.3547 12950.185 7658.0292 41 0 -1552.8839 0 -1552.8839 132.83967 7732.2782 Loop time of 0.519373 on 1 procs for 12 steps with 463 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 = -1552.35472377356 -1552.8838369958 -1552.88391190327 Force two-norm initial, final = 131.90620 1.3182933 Force max component initial, final = 119.16319 0.93695952 Final line search alpha, max atom move = 0.0029360622 0.0027509714 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50802 | 0.50802 | 0.50802 | 0.0 | 97.81 Neigh | 0.0096566 | 0.0096566 | 0.0096566 | 0.0 | 1.86 Comm | 0.00033261 | 0.00033261 | 0.00033261 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001365 | | | 0.26 Nlocal: 463.000 ave 463 max 463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2402.00 ave 2402 max 2402 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: 24768.0 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 53.494600 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 8 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1552.8839 0 -1552.8839 132.83967 Loop time of 1.573e-06 on 1 procs for 0 steps with 463 atoms 127.1% 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 | | 1.573e-06 | | |100.00 Nlocal: 463.000 ave 463 max 463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2402.00 ave 2402 max 2402 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: 24768.0 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 53.494600 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 8 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 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) = 4.965 | 4.965 | 4.965 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 -1552.8839 -1552.8839 21.762054 88.023038 4.0365583 132.83967 132.83967 194.12059 66.513077 137.88533 2.4136564 416.97002 Loop time of 1.517e-06 on 1 procs for 0 steps with 463 atoms 197.8% 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 | | 1.517e-06 | | |100.00 Nlocal: 463.000 ave 463 max 463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2402.00 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12384.0 ave 12384 max 12384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24768.0 ave 24768 max 24768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24768 Ave neighs/atom = 53.494600 Neighbor list builds = 0 Dangerous builds = 0 463 -1552.88391190327 eV 2.41365638897047 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03