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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -46.248236 0.0000000) to (23.122313 46.248236 3.6110985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0756296 5.0756296 3.6110985 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -46.248236 0.0000000) to (23.122313 46.248236 3.6110985) create_atoms CPU = 0.002 seconds 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0756296 5.0756296 3.6110985 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -46.248236 0.0000000) to (23.122313 46.248236 3.6110985) create_atoms CPU = 0.001 seconds 330 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 28 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 654 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_110119204723_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2725.6173 0 -2725.6173 22307.615 95 0 -2767.5652 0 -2767.5652 -717.6991 Loop time of 19.008 on 1 procs for 95 steps with 654 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 = -2725.61730826934 -2767.56304712204 -2767.56518197324 Force two-norm initial, final = 36.487807 0.14679893 Force max component initial, final = 11.481123 0.029365455 Final line search alpha, max atom move = 1.0000000 0.029365455 Iterations, force evaluations = 95 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.948 | 18.948 | 18.948 | 0.0 | 99.68 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.12 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01792 | | | 0.09 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4700.00 ave 4700 max 4700 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: 81696.0 ave 81696 max 81696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81696 Ave neighs/atom = 124.91743 Neighbor list builds = 2 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.521 | 4.521 | 4.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -2767.5652 0 -2767.5652 -717.6991 7723.1733 104 0 -2767.7728 0 -2767.7728 -2806.5223 7732.5167 Loop time of 1.2021 on 1 procs for 9 steps with 654 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 = -2767.56518197324 -2767.77129231083 -2767.77282111043 Force two-norm initial, final = 35.331536 0.39258387 Force max component initial, final = 25.357875 0.067511278 Final line search alpha, max atom move = 0.00040861613 2.7586197e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1969 | 1.1969 | 1.1969 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010787 | 0.0010787 | 0.0010787 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004091 | | | 0.34 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4700.00 ave 4700 max 4700 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: 81556.0 ave 81556 max 81556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81556 Ave neighs/atom = 124.70336 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.659 | 4.659 | 4.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2767.7728 0 -2767.7728 -2806.5223 Loop time of 6.505e-06 on 1 procs for 0 steps with 654 atoms 199.8% 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 | | 6.505e-06 | | |100.00 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719.00 ave 4719 max 4719 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: 80140.0 ave 80140 max 80140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80140 Ave neighs/atom = 122.53823 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.659 | 4.659 | 4.659 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 -2767.7728 -2767.7728 22.950221 92.496473 3.6425777 -2806.5223 -2806.5223 3.2660588 -8415.3136 -7.5194529 2.3095525 157.66397 Loop time of 7.177e-06 on 1 procs for 0 steps with 654 atoms 306.5% 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 | | 7.177e-06 | | |100.00 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4719.00 ave 4719 max 4719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40070.0 ave 40070 max 40070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80140.0 ave 80140 max 80140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80140 Ave neighs/atom = 122.53823 Neighbor list builds = 0 Dangerous builds = 0 654 -2767.77282111043 eV 2.30955251801092 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21