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 = 4.0780001 4.0780001 4.0780001 Created orthogonal box = (0 -49.443123 0) to (40.370141 49.443123 9.9890194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.767163 5.7179122 6.6593463 Created 1176 atoms using lattice units in orthogonal box = (0 -49.443123 0) to (40.370141 49.443123 9.9890194) create_atoms CPU = 0.001 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.767163 5.7179122 6.6593463 Created 1184 atoms using lattice units in orthogonal box = (0 -49.443123 0) to (40.370141 49.443123 9.9890194) create_atoms CPU = 0.001 seconds 1184 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 12 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 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2336 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_754413982908_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: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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.127 | 5.127 | 5.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8597.4242 0 -8597.4242 14725.223 83 0 -8811.225 0 -8811.225 3579.3613 Loop time of 0.636208 on 1 procs for 83 steps with 2336 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 = -8597.42416288205 -8811.21885251256 -8811.22502323181 Force two-norm initial, final = 182.1162 0.25378966 Force max component initial, final = 28.045202 0.02525991 Final line search alpha, max atom move = 1 0.02525991 Iterations, force evaluations = 83 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60898 | 0.60898 | 0.60898 | 0.0 | 95.72 Neigh | 0.01894 | 0.01894 | 0.01894 | 0.0 | 2.98 Comm | 0.0036138 | 0.0036138 | 0.0036138 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004677 | | | 0.74 Nlocal: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6307 ave 6307 max 6307 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: 181888 ave 181888 max 181888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181888 Ave neighs/atom = 77.863014 Neighbor list builds = 3 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -8811.225 0 -8811.225 3579.3613 39876.682 89 0 -8811.5554 0 -8811.5554 -124.26479 39960.204 Loop time of 0.0351902 on 1 procs for 6 steps with 2336 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 = -8811.22502323184 -8811.55472891057 -8811.55540029923 Force two-norm initial, final = 181.03614 6.0474433 Force max component initial, final = 165.04268 4.3675955 Final line search alpha, max atom move = 0.00020715663 0.00090477637 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033921 | 0.033921 | 0.033921 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019638 | 0.00019638 | 0.00019638 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001073 | | | 3.05 Nlocal: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6297 ave 6297 max 6297 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: 181712 ave 181712 max 181712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181712 Ave neighs/atom = 77.787671 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.351 | 5.351 | 5.351 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8811.5554 0 -8811.5554 -124.26479 Loop time of 4.91e-07 on 1 procs for 0 steps with 2336 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 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: 181648 ave 181648 max 181648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181648 Ave neighs/atom = 77.760274 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 = 6.9945097 ghost atom cutoff = 6.9945097 binsize = 3.4972549, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.9945097022 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) = 5.351 | 5.351 | 5.351 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 -8811.5554 -8811.5554 40.317533 99.390576 9.972144 -124.26479 -124.26479 -174.88749 -163.98495 -33.92193 2.6537712 1732.3872 Loop time of 5.11e-07 on 1 procs for 0 steps with 2336 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: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90824 ave 90824 max 90824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181648 ave 181648 max 181648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181648 Ave neighs/atom = 77.760274 Neighbor list builds = 0 Dangerous builds = 0 2336 -8811.55540029923 eV 2.65377118130286 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00