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 = 4.0500000 4.0500000 4.0500000 Created orthogonal box = (0.0000000 -65.308338 0.0000000) to (32.652144 65.308338 4.0500000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5257474 5.5257474 4.0500000 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -65.308338 0.0000000) to (32.652144 65.308338 4.0500000) create_atoms CPU = 0.003 seconds 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5257474 5.5257474 4.0500000 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -65.308338 0.0000000) to (32.652144 65.308338 4.0500000) create_atoms CPU = 0.002 seconds 521 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 = 10 38 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 7 atoms, new total = 1035 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_971738391444_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 38 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) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3447.5595 0 -3447.5595 623.21694 37 0 -3458.4678 0 -3458.4678 -1605.9651 Loop time of 7.64248 on 1 procs for 37 steps with 1035 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3447.55947569869 -3458.46474764704 -3458.46782315177 Force two-norm initial, final = 9.9709233 0.16192399 Force max component initial, final = 2.5059010 0.022178699 Final line search alpha, max atom move = 1.0000000 0.022178699 Iterations, force evaluations = 37 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.613 | 7.613 | 7.613 | 0.0 | 99.61 Neigh | 0.01197 | 0.01197 | 0.01197 | 0.0 | 0.16 Comm | 0.0086963 | 0.0086963 | 0.0086963 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008821 | | | 0.12 Nlocal: 1035.00 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 81536.0 ave 81536 max 81536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81536 Ave neighs/atom = 78.778744 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 38 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -3458.4678 0 -3458.4678 -1605.9651 17272.904 39 0 -3458.4793 0 -3458.4793 -460.16184 17247.015 Loop time of 0.581847 on 1 procs for 2 steps with 1035 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3458.46782315177 -3458.47883327778 -3458.47925984546 Force two-norm initial, final = 20.067310 0.16446311 Force max component initial, final = 16.522779 0.022661225 Final line search alpha, max atom move = 0.00051475554 1.1664991e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5793 | 0.5793 | 0.5793 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060483 | 0.00060483 | 0.00060483 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00194 | | | 0.33 Nlocal: 1035.00 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 81576.0 ave 81576 max 81576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81576 Ave neighs/atom = 78.817391 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 = 10 38 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) = 4.740 | 4.740 | 4.740 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3458.4793 0 -3458.4793 -460.16184 Loop time of 6.335e-06 on 1 procs for 0 steps with 1035 atoms 189.4% 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 | | 6.335e-06 | | |100.00 Nlocal: 1035.00 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 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: 81804.0 ave 81804 max 81804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81804 Ave neighs/atom = 79.037681 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 = 10 38 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) = 4.740 | 4.740 | 4.740 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 -3458.4793 -3458.4793 32.615457 130.61668 4.0484786 -460.16184 -460.16184 0.49203226 -1379.9021 -1.0754943 2.3054119 396.38895 Loop time of 6.916e-06 on 1 procs for 0 steps with 1035 atoms 260.3% 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 | | 6.916e-06 | | |100.00 Nlocal: 1035.00 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40902.0 ave 40902 max 40902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81804.0 ave 81804 max 81804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81804 Ave neighs/atom = 79.037681 Neighbor list builds = 0 Dangerous builds = 0 1035 -3458.47925984546 eV 2.30541193063734 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09