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 = 4.0896426 4.0896426 4.0896426 Created orthogonal box = (0 -81.99708 0) to (47.341036 81.99708 7.0834688) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3592436 6.5271307 7.0834688 Created 1607 atoms using lattice units in orthogonal box = (0 -81.99708 0) to (47.341036 81.99708 7.0834688) create_atoms CPU = 0.001 seconds 1607 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3592436 6.5271307 7.0834688 Created 1609 atoms using lattice units in orthogonal box = (0 -81.99708 0) to (47.341036 81.99708 7.0834688) create_atoms CPU = 0.001 seconds 1609 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 12 39 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 8.46629285812378 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 3215 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_947112899505_005#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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 6.662 | 6.662 | 6.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8340.8603 0 -8340.8603 36202.706 116 0 -9137.7437 0 -9137.7437 3976.9217 Loop time of 2.2821 on 1 procs for 116 steps with 3215 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8340.8603499933 -9137.73491657127 -9137.74369495235 Force two-norm initial, final = 928.39824 0.27318027 Force max component initial, final = 244.09029 0.088854104 Final line search alpha, max atom move = 0.91693661 0.081473581 Iterations, force evaluations = 116 205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2068 | 2.2068 | 2.2068 | 0.0 | 96.70 Neigh | 0.05554 | 0.05554 | 0.05554 | 0.0 | 2.43 Comm | 0.010339 | 0.010339 | 0.010339 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009457 | | | 0.41 Nlocal: 3215 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12826 ave 12826 max 12826 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: 450552 ave 450552 max 450552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450552 Ave neighs/atom = 140.14059 Neighbor list builds = 4 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116 0 -9137.7437 0 -9137.7437 3976.9217 54993.597 121 0 -9138.2118 0 -9138.2118 -39.401852 55204.48 Loop time of 0.0722222 on 1 procs for 5 steps with 3215 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 = -9137.74369495235 -9138.20711969916 -9138.21176196171 Force two-norm initial, final = 262.01508 4.9193965 Force max component initial, final = 221.20168 4.8635975 Final line search alpha, max atom move = 3.0418708e-05 0.00014794435 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070513 | 0.070513 | 0.070513 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032055 | 0.00032055 | 0.00032055 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001388 | | | 1.92 Nlocal: 3215 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12809 ave 12809 max 12809 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: 450532 ave 450532 max 450532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450532 Ave neighs/atom = 140.13437 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 6.945 | 6.945 | 6.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9138.2118 0 -9138.2118 -39.401852 Loop time of 6.71e-07 on 1 procs for 0 steps with 3215 atoms 149.0% 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 | | 6.71e-07 | | |100.00 Nlocal: 3215 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12797 ave 12797 max 12797 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: 450278 ave 450278 max 450278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450278 Ave neighs/atom = 140.05537 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 6.945 | 6.945 | 6.945 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 -9138.2118 -9138.2118 47.373313 164.686 7.0759359 -39.401852 -39.401852 -141.25039 19.00721 4.0376246 2.6088144 1448.8436 Loop time of 5.21e-07 on 1 procs for 0 steps with 3215 atoms 383.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 3215 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12797 ave 12797 max 12797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225139 ave 225139 max 225139 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450278 ave 450278 max 450278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450278 Ave neighs/atom = 140.05537 Neighbor list builds = 0 Dangerous builds = 0 3215 -9138.21176196171 eV 2.60881443788299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02