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 = 3.1435003 3.1435003 3.1435003 Created orthogonal box = (0.0000000 -41.703244 0.0000000) to (25.537917 41.703244 7.6999717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6432576 4.7390050 5.1333145 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -41.703244 0.0000000) to (25.537917 41.703244 7.6999717) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6432576 4.7390050 5.1333145 Created 534 atoms using lattice units in orthogonal box = (0.0000000 -41.703244 0.0000000) to (25.537917 41.703244 7.6999717) create_atoms CPU = 0.001 seconds 534 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 17 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 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1062 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_534363225491_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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 5.858 | 5.858 | 5.858 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6118.7037 0 -6118.7037 182865.42 74 0 -7043.9257 0 -7043.9257 34227.359 Loop time of 1.48017 on 1 procs for 74 steps with 1062 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6118.70370464183 -7043.91955134997 -7043.92566511998 Force two-norm initial, final = 903.95492 0.46682281 Force max component initial, final = 134.20317 0.034313934 Final line search alpha, max atom move = 1.0000000 0.034313934 Iterations, force evaluations = 74 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4484 | 1.4484 | 1.4484 | 0.0 | 97.86 Neigh | 0.015639 | 0.015639 | 0.015639 | 0.0 | 1.06 Comm | 0.0090861 | 0.0090861 | 0.0090861 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007006 | | | 0.47 Nlocal: 1062.00 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7501.00 ave 7501 max 7501 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: 296292.0 ave 296292 max 296292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296292 Ave neighs/atom = 278.99435 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.857 | 5.857 | 5.857 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -7043.9257 0 -7043.9257 34227.359 16401.155 103 0 -7052.9543 0 -7052.9543 168.07898 16583.861 Loop time of 0.361319 on 1 procs for 29 steps with 1062 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 = -7043.92566511997 -7052.94728988345 -7052.95431885404 Force two-norm initial, final = 850.36569 5.8694996 Force max component initial, final = 803.83482 2.9128495 Final line search alpha, max atom move = 5.4610775e-05 0.00015907297 Iterations, force evaluations = 29 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33599 | 0.33599 | 0.33599 | 0.0 | 92.99 Neigh | 0.01486 | 0.01486 | 0.01486 | 0.0 | 4.11 Comm | 0.0019768 | 0.0019768 | 0.0019768 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008491 | | | 2.35 Nlocal: 1062.00 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414.00 ave 7414 max 7414 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: 291552.0 ave 291552 max 291552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291552 Ave neighs/atom = 274.53107 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 5.613 | 5.613 | 5.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7052.9543 0 -7052.9543 168.07898 Loop time of 1.896e-06 on 1 procs for 0 steps with 1062 atoms 158.2% 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 | | 1.896e-06 | | |100.00 Nlocal: 1062.00 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7407.00 ave 7407 max 7407 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: 291444.0 ave 291444 max 291444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291444 Ave neighs/atom = 274.42938 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 5.613 | 5.613 | 5.613 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 -7052.9543 -7052.9543 26.060569 82.331962 7.7291776 168.07898 168.07898 217.48918 4.2682689 282.47949 2.5098021 1329.1162 Loop time of 2.003e-06 on 1 procs for 0 steps with 1062 atoms 249.6% 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 | | 2.003e-06 | | |100.00 Nlocal: 1062.00 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7407.00 ave 7407 max 7407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145722.0 ave 145722 max 145722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 291444.0 ave 291444 max 291444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291444 Ave neighs/atom = 274.42938 Neighbor list builds = 0 Dangerous builds = 0 1062 -7052.95431885405 eV 2.5098021478097 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02