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 = 3.6390874 3.6390874 3.6390874 Created orthogonal box = (0.0000000 -72.050255 0.0000000) to (44.121590 72.050255 8.9139073) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1024968 5.1464468 5.9426049 Created 2350 atoms using lattice units in orthogonal box = (0.0000000 -72.050255 0.0000000) to (44.121590 72.050255 8.9139073) create_atoms CPU = 0.003 seconds 2350 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1024968 5.1464468 5.9426049 Created 2356 atoms using lattice units in orthogonal box = (0.0000000 -72.050255 0.0000000) to (44.121590 72.050255 8.9139073) create_atoms CPU = 0.003 seconds 2356 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 31 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 4704 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_609260676108_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 15.19 | 15.19 | 15.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11750.47 0 -11750.47 155013.3 104 0 -15393.325 0 -15393.325 5146.0307 Loop time of 14.6414 on 1 procs for 104 steps with 4704 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 = -11750.4698471569 -15393.3099261748 -15393.3246769296 Force two-norm initial, final = 4346.7810 0.33231768 Force max component initial, final = 537.45224 0.011575774 Final line search alpha, max atom move = 1.0000000 0.011575774 Iterations, force evaluations = 104 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.458 | 14.458 | 14.458 | 0.0 | 98.74 Neigh | 0.079459 | 0.079459 | 0.079459 | 0.0 | 0.54 Comm | 0.053219 | 0.053219 | 0.053219 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05111 | | | 0.35 Nlocal: 4704.00 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19393.0 ave 19393 max 19393 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: 1.49717e+06 ave 1.49717e+06 max 1.49717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1497168 Ave neighs/atom = 318.27551 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.19 | 15.19 | 15.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -15393.325 0 -15393.325 5146.0307 56674.12 109 0 -15394.011 0 -15394.011 -434.50127 56893.573 Loop time of 0.530358 on 1 procs for 5 steps with 4704 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 = -15393.3246769299 -15394.0002889546 -15394.0112389583 Force two-norm initial, final = 358.71027 31.317418 Force max component initial, final = 317.60354 26.088265 Final line search alpha, max atom move = 2.7465983e-05 0.00071653983 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52209 | 0.52209 | 0.52209 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007063 | | | 1.33 Nlocal: 4704.00 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19483.0 ave 19483 max 19483 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: 1.49606e+06 ave 1.49606e+06 max 1.49606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1496062 Ave neighs/atom = 318.04039 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 14.71 | 14.71 | 14.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15394.011 0 -15394.011 -434.50127 Loop time of 2.613e-06 on 1 procs for 0 steps with 4704 atoms 191.4% 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 | | 2.613e-06 | | |100.00 Nlocal: 4704.00 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19483.0 ave 19483 max 19483 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: 1.49524e+06 ave 1.49524e+06 max 1.49524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1495236 Ave neighs/atom = 317.86480 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 14.71 | 14.71 | 14.71 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 -15394.011 -15394.011 44.118663 144.7584 8.9083463 -434.50127 -434.50127 -734.62131 -89.654018 -479.22847 2.2072078 1714.2827 Loop time of 2.72e-06 on 1 procs for 0 steps with 4704 atoms 257.4% 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 | | 2.72e-06 | | |100.00 Nlocal: 4704.00 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19483.0 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747618.0 ave 747618 max 747618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.49524e+06 ave 1.49524e+06 max 1.49524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1495236 Ave neighs/atom = 317.86480 Neighbor list builds = 0 Dangerous builds = 0 4704 -15394.0112389583 eV 2.20720781395697 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16