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 = 3.6784521 3.6784521 3.6784521 Created orthogonal box = (0.0000000 -43.524033 0.0000000) to (53.305836 43.524033 9.0103308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0920955 5.5959471 6.0068872 Created 1663 atoms using lattice units in orthogonal box = (0.0000000 -43.524033 0.0000000) to (53.305836 43.524033 9.0103308) create_atoms CPU = 0.007 seconds 1663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0920955 5.5959471 6.0068872 Created 1687 atoms using lattice units in orthogonal box = (0.0000000 -43.524033 0.0000000) to (53.305836 43.524033 9.0103308) create_atoms CPU = 0.006 seconds 1687 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 18 29 3 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3350 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.609 | 5.609 | 5.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13062.58 0 -13062.58 31939.31 321 0 -14101.367 0 -14101.367 -14480.481 Loop time of 14.7846 on 1 procs for 321 steps with 3350 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13062.5799453991 -14101.3534849944 -14101.3672036768 Force two-norm initial, final = 547.76289 0.42830923 Force max component initial, final = 53.071284 0.12723612 Final line search alpha, max atom move = 1.0000000 0.12723612 Iterations, force evaluations = 321 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.975 | 13.975 | 13.975 | 0.0 | 94.53 Neigh | 0.47666 | 0.47666 | 0.47666 | 0.0 | 3.22 Comm | 0.1252 | 0.1252 | 0.1252 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2075 | | | 1.40 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7746.00 ave 7746 max 7746 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: 254854.0 ave 254854 max 254854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254854 Ave neighs/atom = 76.075821 Neighbor list builds = 10 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 18 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.610 | 5.610 | 5.610 Mbytes Step Temp E_pair E_mol TotEng Press Volume 321 0 -14101.367 0 -14101.367 -14480.481 41809.466 338 0 -14110.185 0 -14110.185 -5.2602049 41278.224 Loop time of 0.468042 on 1 procs for 17 steps with 3350 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 = -14101.3672036768 -14110.1764393526 -14110.1854285333 Force two-norm initial, final = 966.33638 3.0848186 Force max component initial, final = 866.98205 1.8978111 Final line search alpha, max atom move = 4.6900812e-05 8.9008883e-05 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4001 | 0.4001 | 0.4001 | 0.0 | 85.48 Neigh | 0.044725 | 0.044725 | 0.044725 | 0.0 | 9.56 Comm | 0.0038505 | 0.0038505 | 0.0038505 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01936 | | | 4.14 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7702.00 ave 7702 max 7702 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: 255510.0 ave 255510 max 255510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255510 Ave neighs/atom = 76.271642 Neighbor list builds = 1 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.748 | 5.748 | 5.748 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14110.185 0 -14110.185 -5.2602049 Loop time of 6.365e-06 on 1 procs for 0 steps with 3350 atoms 188.5% 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 | | 6.365e-06 | | |100.00 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7704.00 ave 7704 max 7704 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: 255580.0 ave 255580 max 255580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255580 Ave neighs/atom = 76.292537 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 18 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 5.748 | 5.748 | 5.748 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 -14110.185 -14110.185 52.459795 86.523385 9.0941248 -5.2602049 -5.2602049 61.796211 -73.217808 -4.3590178 2.3114953 5582.2588 Loop time of 7.116e-06 on 1 procs for 0 steps with 3350 atoms 281.1% 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 | | 7.116e-06 | | |100.00 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7704.00 ave 7704 max 7704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127790.0 ave 127790 max 127790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255580.0 ave 255580 max 255580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255580 Ave neighs/atom = 76.292537 Neighbor list builds = 0 Dangerous builds = 0 3350 -14110.1850935333 eV 2.31149533640725 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16