LAMMPS (23 Jun 2022) 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 = 4.097744 4.097744 4.097744 Created orthogonal box = (0 -51.832817 0) to (12.958204 51.832817 4.097744) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1832817 5.1832817 4.097744 Created 160 atoms using lattice units in orthogonal box = (0 -51.832817 0) to (12.958204 51.832817 4.097744) create_atoms CPU = 0.000 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1832817 5.1832817 4.097744 Created 162 atoms using lattice units in orthogonal box = (0 -51.832817 0) to (12.958204 51.832817 4.097744) create_atoms CPU = 0.000 seconds 162 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 24 1 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 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 320 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_137719994600_004#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -873.79515 0 -873.79515 16523.936 30 0 -895.10681 0 -895.10681 6709.7074 Loop time of 0.05822 on 1 procs for 30 steps with 320 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -873.795146227596 -895.106046201537 -895.106808536244 Force two-norm initial, final = 49.343944 0.10487983 Force max component initial, final = 15.57921 0.02340607 Final line search alpha, max atom move = 1 0.02340607 Iterations, force evaluations = 30 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057082 | 0.057082 | 0.057082 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081413 | 0.00081413 | 0.00081413 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003243 | | | 0.56 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56348 ave 56348 max 56348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56348 Ave neighs/atom = 176.0875 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -895.10681 0 -895.10681 6709.7074 5504.5833 40 0 -895.29312 0 -895.29312 87.330751 5539.9698 Loop time of 0.0128409 on 1 procs for 10 steps with 320 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -895.106808536244 -895.292592375655 -895.293115364781 Force two-norm initial, final = 47.812466 0.64160309 Force max component initial, final = 43.549885 0.37872937 Final line search alpha, max atom move = 0.001031804 0.00039077449 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012113 | 0.012113 | 0.012113 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016796 | 0.00016796 | 0.00016796 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00056 | | | 4.36 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55904 ave 55904 max 55904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55904 Ave neighs/atom = 174.7 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -895.29312 0 -895.29312 87.330751 Loop time of 6.82e-07 on 1 procs for 0 steps with 320 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55820 ave 55820 max 55820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55820 Ave neighs/atom = 174.4375 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 3 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 4.658 | 4.658 | 4.658 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 -895.29312 -895.29312 12.931667 104.63408 4.0943003 87.330751 87.330751 85.784522 66.770066 109.43767 2.6333581 226.65781 Loop time of 5.11e-07 on 1 procs for 0 steps with 320 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55820 ave 55820 max 55820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55820 Ave neighs/atom = 174.4375 Neighbor list builds = 0 Dangerous builds = 0 320 -895.293115364781 eV 2.63335809193355 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00