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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -32.363936 0.0000000) to (2.8603420 32.363936 4.0451344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8603420 4.0451344 4.0451344 Created 34 atoms using lattice units in orthogonal box = (0.0000000 -32.363936 0.0000000) to (2.8603420 32.363936 4.0451344) create_atoms CPU = 0.000 seconds 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8603420 4.0451344 4.0451344 Created 34 atoms using lattice units in orthogonal box = (0.0000000 -32.363936 0.0000000) to (2.8603420 32.363936 4.0451344) create_atoms CPU = 0.000 seconds 34 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 17 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 68 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.416 | 4.416 | 4.416 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -225.43437 0 -225.43437 18062.51 31 0 -288.35029 0 -288.35029 171000.45 Loop time of 0.0329623 on 1 procs for 31 steps with 68 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 = -225.434365818057 -288.35012362064 -288.35028665507 Force two-norm initial, final = 13.269492 0.057518851 Force max component initial, final = 3.6670335 0.014754716 Final line search alpha, max atom move = 1.0000000 0.014754716 Iterations, force evaluations = 31 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03099 | 0.03099 | 0.03099 | 0.0 | 94.02 Neigh | 0.0006527 | 0.0006527 | 0.0006527 | 0.0 | 1.98 Comm | 0.00091133 | 0.00091133 | 0.00091133 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004087 | | | 1.24 Nlocal: 68.0000 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662.00 ave 2662 max 2662 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: 11560.0 ave 11560 max 11560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11560 Ave neighs/atom = 170.00000 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.416 | 4.416 | 4.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -288.35029 0 -288.35029 171000.45 748.93176 274 0 -298.86782 0 -298.86782 -11880.107 790.58996 Loop time of 0.181342 on 1 procs for 243 steps with 68 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 = -288.35028665507 -298.867816959458 -298.867817910243 Force two-norm initial, final = 87.504304 0.040880780 Force max component initial, final = 87.489556 0.030245753 Final line search alpha, max atom move = 0.042251729 0.0012779354 Iterations, force evaluations = 243 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15966 | 0.15966 | 0.15966 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044241 | 0.0044241 | 0.0044241 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01725 | | | 9.51 Nlocal: 68.0000 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662.00 ave 2662 max 2662 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: 11560.0 ave 11560 max 11560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11560 Ave neighs/atom = 170.00000 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.562 | 4.562 | 4.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -298.86782 0 -298.86782 -11880.107 Loop time of 1.473e-06 on 1 procs for 0 steps with 68 atoms 135.8% 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 | | 1.473e-06 | | |100.00 Nlocal: 68.0000 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242.00 ave 2242 max 2242 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: 11424.0 ave 11424 max 11424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11424 Ave neighs/atom = 168.00000 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 1 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.562 | 4.562 | 4.562 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 -298.86782 -298.86782 3.4948559 64.727872 3.4948674 -11880.107 -11880.107 57.628252 -35750.906 52.956735 2.4712403 908.08293 Loop time of 1.301e-06 on 1 procs for 0 steps with 68 atoms 153.7% 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 | | 1.301e-06 | | |100.00 Nlocal: 68.0000 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242.00 ave 2242 max 2242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5712.00 ave 5712 max 5712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11424.0 ave 11424 max 11424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11424 Ave neighs/atom = 168.00000 Neighbor list builds = 0 Dangerous builds = 0 68 -298.867817910243 eV 2.47124034927751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00