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 = 3.6330168 3.6330168 3.6330168 Created orthogonal box = (0.0000000 -41.106526 0.0000000) to (17.798075 41.106526 6.2925696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9326915 5.1378616 6.2925696 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -41.106526 0.0000000) to (17.798075 41.106526 6.2925696) create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9326915 5.1378616 6.2925696 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -41.106526 0.0000000) to (17.798075 41.106526 6.2925696) create_atoms CPU = 0.001 seconds 396 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 5 22 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 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 764 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_036303866285_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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3114.9895 0 -3114.9895 58008.479 111 0 -3253.1034 0 -3253.1034 -3755.2038 Loop time of 1.20538 on 1 procs for 111 steps with 764 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 = -3114.9895066327 -3253.10085842884 -3253.10338430278 Force two-norm initial, final = 135.95145 0.20112855 Force max component initial, final = 23.926766 0.025685340 Final line search alpha, max atom move = 1.0000000 0.025685340 Iterations, force evaluations = 111 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 97.20 Neigh | 0.015359 | 0.015359 | 0.015359 | 0.0 | 1.27 Comm | 0.010122 | 0.010122 | 0.010122 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008293 | | | 0.69 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4898.00 ave 4898 max 4898 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: 122728.0 ave 122728 max 122728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122728 Ave neighs/atom = 160.63874 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -3253.1034 0 -3253.1034 -3755.2038 9207.502 114 0 -3253.1733 0 -3253.1733 -2748.4348 9200.9297 Loop time of 0.0297189 on 1 procs for 3 steps with 764 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 = -3253.10338430279 -3253.17017880926 -3253.1732839335 Force two-norm initial, final = 44.799021 0.23514727 Force max component initial, final = 36.462709 0.037571565 Final line search alpha, max atom move = 0.00013102797 4.9229258e-06 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028522 | 0.028522 | 0.028522 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021074 | 0.00021074 | 0.00021074 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009861 | | | 3.32 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4907.00 ave 4907 max 4907 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: 121416.0 ave 121416 max 121416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121416 Ave neighs/atom = 158.92147 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3253.1733 0 -3253.1733 -2748.4348 Loop time of 2.236e-06 on 1 procs for 0 steps with 764 atoms 178.9% 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 | | 2.236e-06 | | |100.00 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915.00 ave 4915 max 4915 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: 118088.0 ave 118088 max 118088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118088 Ave neighs/atom = 154.56545 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 5.119 | 5.119 | 5.119 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 -3253.1733 -3253.1733 17.753073 82.213052 6.3040174 -2748.4348 -2748.4348 1.3001961 -8249.4357 2.8312199 2.4197461 419.79642 Loop time of 2.468e-06 on 1 procs for 0 steps with 764 atoms 243.1% 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 | | 2.468e-06 | | |100.00 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915.00 ave 4915 max 4915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59044.0 ave 59044 max 59044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118088.0 ave 118088 max 118088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118088 Ave neighs/atom = 154.56545 Neighbor list builds = 0 Dangerous builds = 0 764 -3253.1732839335 eV 2.41974611736311 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01