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 = 3.5200244 3.5200244 3.5200244 Created orthogonal box = (0.0000000 -55.436919 0.0000000) to (33.945886 55.436919 8.6222635) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4751428 5.3645225 5.7481757 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -55.436919 0.0000000) to (33.945886 55.436919 8.6222635) create_atoms CPU = 0.006 seconds 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4751428 5.3645225 5.7481757 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -55.436919 0.0000000) to (33.945886 55.436919 8.6222635) create_atoms CPU = 0.006 seconds 1491 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 27 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 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2961 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_532072268679_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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.430 | 7.430 | 7.430 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13053.006 0 -13053.006 9555.574 23 0 -13134.045 0 -13134.045 -2146.2039 Loop time of 2.26444 on 1 procs for 23 steps with 2961 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 = -13053.0059627189 -13134.0330318644 -13134.0454786505 Force two-norm initial, final = 88.542033 0.37999838 Force max component initial, final = 15.888482 0.053297926 Final line search alpha, max atom move = 1.0000000 0.053297926 Iterations, force evaluations = 23 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2436 | 2.2436 | 2.2436 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094042 | 0.0094042 | 0.0094042 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01146 | | | 0.51 Nlocal: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11867.0 ave 11867 max 11867 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: 660570.0 ave 660570 max 660570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660570 Ave neighs/atom = 223.09017 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.430 | 7.430 | 7.430 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -13134.045 0 -13134.045 -2146.2039 32451.705 25 0 -13134.064 0 -13134.064 -1298.2982 32436.292 Loop time of 0.320795 on 1 procs for 2 steps with 2961 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 = -13134.0454786505 -13134.0623180899 -13134.0641812187 Force two-norm initial, final = 45.199918 0.38626083 Force max component initial, final = 45.005016 0.057829830 Final line search alpha, max atom move = 6.5220402e-05 3.7716847e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31508 | 0.31508 | 0.31508 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012091 | 0.0012091 | 0.0012091 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00451 | | | 1.41 Nlocal: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11852.0 ave 11852 max 11852 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: 660696.0 ave 660696 max 660696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660696 Ave neighs/atom = 223.13273 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.567 | 7.567 | 7.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13134.064 0 -13134.064 -1298.2982 Loop time of 6.244e-06 on 1 procs for 0 steps with 2961 atoms 160.2% 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 | | 6.244e-06 | | |100.00 Nlocal: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11852.0 ave 11852 max 11852 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: 660728.0 ave 660728 max 660728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660728 Ave neighs/atom = 223.14353 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.567 | 7.567 | 7.567 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 -13134.064 -13134.064 33.956918 110.87384 8.6153684 -1298.2982 -1298.2982 -2.8574076 -3889.994 -2.0432806 2.1891844 1093.6048 Loop time of 6.675e-06 on 1 procs for 0 steps with 2961 atoms 284.6% 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 | | 6.675e-06 | | |100.00 Nlocal: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11852.0 ave 11852 max 11852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330364.0 ave 330364 max 330364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660728.0 ave 660728 max 660728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660728 Ave neighs/atom = 223.14353 Neighbor list builds = 0 Dangerous builds = 0 2961 -13053.3431704889 eV 2.18918435257023 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03