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 = 4.0732911 4.0732911 4.0732911 Created orthogonal box = (0 -49.217764 0) to (60.279204 49.217764 9.9774849) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7801977 6.0679435 6.6516566 Created 1747 atoms using lattice units in orthogonal box = (0 -49.217764 0) to (60.279204 49.217764 9.9774849) create_atoms CPU = 0.001 seconds 1747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7801977 6.0679435 6.6516566 Created 1753 atoms using lattice units in orthogonal box = (0 -49.217764 0) to (60.279204 49.217764 9.9774849) create_atoms CPU = 0.001 seconds 1753 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 16 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 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 3499 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_111986436268_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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 15.35 | 15.35 | 15.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9815.0133 0 -9815.0133 27972.18 187 0 -10445.508 0 -10445.508 2812.8916 Loop time of 10.7826 on 1 procs for 187 steps with 3499 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 = -9815.01334579425 -10445.4991430993 -10445.5077888479 Force two-norm initial, final = 537.96068 0.43357984 Force max component initial, final = 101.40802 0.16228697 Final line search alpha, max atom move = 0.87271119 0.14162965 Iterations, force evaluations = 187 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.46 | 10.46 | 10.46 | 0.0 | 97.01 Neigh | 0.27767 | 0.27767 | 0.27767 | 0.0 | 2.58 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01869 | | | 0.17 Nlocal: 3499 ave 3499 max 3499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17791 ave 17791 max 17791 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: 1.60227e+06 ave 1.60227e+06 max 1.60227e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1602268 Ave neighs/atom = 457.92169 Neighbor list builds = 6 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.35 | 15.35 | 15.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187 0 -10445.508 0 -10445.508 2812.8916 59202.557 194 0 -10446.595 0 -10446.595 -37.459292 59363.256 Loop time of 0.270023 on 1 procs for 7 steps with 3499 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 = -10445.5077888479 -10446.5888546928 -10446.5951030112 Force two-norm initial, final = 319.14708 2.5568564 Force max component initial, final = 308.60904 1.4899566 Final line search alpha, max atom move = 5.8411048e-05 8.7029923e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26716 | 0.26716 | 0.26716 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005713 | 0.0005713 | 0.0005713 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002288 | | | 0.85 Nlocal: 3499 ave 3499 max 3499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17792 ave 17792 max 17792 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: 1.60202e+06 ave 1.60202e+06 max 1.60202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1602016 Ave neighs/atom = 457.84967 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 15.04 | 15.04 | 15.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10446.595 0 -10446.595 -37.459292 Loop time of 7.01e-07 on 1 procs for 0 steps with 3499 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 3499 ave 3499 max 3499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17832 ave 17832 max 17832 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: 1.59849e+06 ave 1.59849e+06 max 1.59849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1598492 Ave neighs/atom = 456.84253 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 10 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 15.04 | 15.04 | 15.04 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 -10446.595 -10446.595 60.066102 99.071874 9.9755738 -37.459292 -37.459292 -37.840009 -34.33259 -40.205277 2.5677276 2267.3413 Loop time of 1.333e-06 on 1 procs for 0 steps with 3499 atoms 450.1% 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 | | 1.333e-06 | | |100.00 Nlocal: 3499 ave 3499 max 3499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17832 ave 17832 max 17832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799246 ave 799246 max 799246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59849e+06 ave 1.59849e+06 max 1.59849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1598492 Ave neighs/atom = 456.84253 Neighbor list builds = 0 Dangerous builds = 0 3499 -10446.5951030113 eV 2.56772762884645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11