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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -63.169636 0.0000000) to (31.582860 63.169636 3.9173716) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3447916 5.3447916 3.9173716 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -63.169636 0.0000000) to (31.582860 63.169636 3.9173716) create_atoms CPU = 0.003 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3447916 5.3447916 3.9173716 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -63.169636 0.0000000) to (31.582860 63.169636 3.9173716) create_atoms CPU = 0.002 seconds 522 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 39 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1030 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_070797404269_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5876.839 0 -5876.839 6579.5147 93 0 -5923.2657 0 -5923.2657 -8474.2069 Loop time of 7.07737 on 1 procs for 93 steps with 1030 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 = -5876.83900532347 -5923.26109514009 -5923.26568849645 Force two-norm initial, final = 68.941987 0.25157182 Force max component initial, final = 15.123716 0.050104633 Final line search alpha, max atom move = 1.0000000 0.050104633 Iterations, force evaluations = 93 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0309 | 7.0309 | 7.0309 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02233 | | | 0.32 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6173.00 ave 6173 max 6173 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: 79516.0 ave 79516 max 79516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79516 Ave neighs/atom = 77.200000 Neighbor list builds = 0 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -5923.2657 0 -5923.2657 -8474.2069 15630.922 96 0 -5923.4415 0 -5923.4415 -664.69341 15562.397 Loop time of 0.208693 on 1 procs for 3 steps with 1030 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 = -5923.26568849644 -5923.43730448827 -5923.44151777901 Force two-norm initial, final = 116.39967 8.7340909 Force max component initial, final = 84.722947 8.6287962 Final line search alpha, max atom move = 6.7701898e-05 0.00058418588 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20589 | 0.20589 | 0.20589 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062696 | 0.00062696 | 0.00062696 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002176 | | | 1.04 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6173.00 ave 6173 max 6173 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: 79588.0 ave 79588 max 79588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79588 Ave neighs/atom = 77.269903 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.747 | 4.747 | 4.747 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5923.4415 0 -5923.4415 -664.69341 Loop time of 7.117e-06 on 1 procs for 0 steps with 1030 atoms 168.6% 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 | | 7.117e-06 | | |100.00 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6183.00 ave 6183 max 6183 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: 79596.0 ave 79596 max 79596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79596 Ave neighs/atom = 77.277670 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.747 | 4.747 | 4.747 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 -5923.4415 -5923.4415 31.524999 126.33927 3.9073564 -664.69341 -664.69341 886.72249 -2746.0652 -134.73749 2.481598 538.50948 Loop time of 6.785e-06 on 1 procs for 0 steps with 1030 atoms 294.8% 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 | | 6.785e-06 | | |100.00 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6183.00 ave 6183 max 6183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39798.0 ave 39798 max 39798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79596.0 ave 79596 max 79596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79596 Ave neighs/atom = 77.277670 Neighbor list builds = 0 Dangerous builds = 0 1030 -5923.44151777901 eV 2.48159801330582 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07