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 = 3.5620076 3.5620076 3.5620076 Created orthogonal box = (0.0000000 -46.579293 0.0000000) to (21.957690 46.579293 5.0374395) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6226715 5.7202641 5.0374395 Created 454 atoms using lattice units in orthogonal box = (0.0000000 -46.579293 0.0000000) to (21.957690 46.579293 5.0374395) create_atoms CPU = 0.001 seconds 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6226715 5.7202641 5.0374395 Created 462 atoms using lattice units in orthogonal box = (0.0000000 -46.579293 0.0000000) to (21.957690 46.579293 5.0374395) create_atoms CPU = 0.001 seconds 462 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 26 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 916 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3366.4254 0 -3366.4254 185765.32 136 0 -4013.3406 0 -4013.3406 21233.006 Loop time of 1.73613 on 1 procs for 136 steps with 916 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3366.42538187547 -4013.33672785961 -4013.34056557717 Force two-norm initial, final = 528.49322 0.26657683 Force max component initial, final = 78.612228 0.043643810 Final line search alpha, max atom move = 1.0000000 0.043643810 Iterations, force evaluations = 136 261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6992 | 1.6992 | 1.6992 | 0.0 | 97.87 Neigh | 0.0082331 | 0.0082331 | 0.0082331 | 0.0 | 0.47 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01293 | | | 0.74 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060.00 ave 6060 max 6060 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: 127436.0 ave 127436 max 127436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127436 Ave neighs/atom = 139.12227 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -4013.3406 0 -4013.3406 21233.006 10304.321 147 0 -4014.5278 0 -4014.5278 -52.292057 10429.561 Loop time of 0.0988037 on 1 procs for 11 steps with 916 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4013.34056557718 -4014.52752646838 -4014.52778283999 Force two-norm initial, final = 261.14232 1.5225735 Force max component initial, final = 221.85000 0.69538474 Final line search alpha, max atom move = 0.00037993153 0.00026419859 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094343 | 0.094343 | 0.094343 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073046 | 0.00073046 | 0.00073046 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003731 | | | 3.78 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044.00 ave 6044 max 6044 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: 127052.0 ave 127052 max 127052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127052 Ave neighs/atom = 138.70306 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.130 | 5.130 | 5.130 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4014.5278 0 -4014.5278 -52.292057 Loop time of 2.273e-06 on 1 procs for 0 steps with 916 atoms 176.0% 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 | | 2.273e-06 | | |100.00 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036.00 ave 6036 max 6036 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: 126724.0 ave 126724 max 126724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126724 Ave neighs/atom = 138.34498 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.130 | 5.130 | 5.130 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 -4014.5278 -4014.5278 22.028812 94.067385 5.0331038 -52.292057 -52.292057 8.4002358 -107.86627 -57.410138 2.3397518 583.0525 Loop time of 2.611e-06 on 1 procs for 0 steps with 916 atoms 229.8% 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 | | 2.611e-06 | | |100.00 Nlocal: 916.000 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036.00 ave 6036 max 6036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63362.0 ave 63362 max 63362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126724.0 ave 126724 max 126724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126724 Ave neighs/atom = 138.34498 Neighbor list builds = 0 Dangerous builds = 0 916 -4014.52778283999 eV 2.33975175665262 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02