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 = 3.146559 3.146559 3.146559 Created orthogonal box = (0 -40.049157 0) to (9.4396769 40.049157 4.4499064) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2442649 4.4499064 4.4499064 Created 108 atoms using lattice units in orthogonal box = (0 -40.049157 0) to (9.4396769 40.049157 4.4499064) create_atoms CPU = 0.002 seconds 108 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2442649 4.4499064 4.4499064 Created 110 atoms using lattice units in orthogonal box = (0 -40.049157 0) to (9.4396769 40.049157 4.4499064) create_atoms CPU = 0.001 seconds 110 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 24 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 218 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_486450342170_002#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.41 | 4.41 | 4.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -923.54907 0 -923.54907 394247.65 71 0 -1473.2754 0 -1473.2754 39355.962 Loop time of 2.3436 on 1 procs for 71 steps with 218 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 = -923.549068189032 -1473.27397182663 -1473.27544130319 Force two-norm initial, final = 1187.7447 0.24457522 Force max component initial, final = 470.87372 0.0461075 Final line search alpha, max atom move = 0.77114929 0.035555766 Iterations, force evaluations = 71 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.325 | 2.325 | 2.325 | 0.0 | 99.21 Neigh | 0.0035041 | 0.0035041 | 0.0035041 | 0.0 | 0.15 Comm | 0.0083483 | 0.0083483 | 0.0083483 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006745 | | | 0.29 Nlocal: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2558 ave 2558 max 2558 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: 15152 ave 15152 max 15152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15152 Ave neighs/atom = 69.504587 Neighbor list builds = 1 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.41 | 4.41 | 4.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -1473.2754 0 -1473.2754 39355.962 3364.584 96 0 -1474.5839 0 -1474.5839 -75.909717 3414.0171 Loop time of 0.646255 on 1 procs for 25 steps with 218 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 = -1473.27544130318 -1474.58369925042 -1474.58389537882 Force two-norm initial, final = 168.10163 1.2783731 Force max component initial, final = 154.56519 1.0069894 Final line search alpha, max atom move = 0.0030883683 0.003109954 Iterations, force evaluations = 25 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63239 | 0.63239 | 0.63239 | 0.0 | 97.86 Neigh | 0.0035631 | 0.0035631 | 0.0035631 | 0.0 | 0.55 Comm | 0.0023597 | 0.0023597 | 0.0023597 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007939 | | | 1.23 Nlocal: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2594 ave 2594 max 2594 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: 14388 ave 14388 max 14388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14388 Ave neighs/atom = 66 Neighbor list builds = 1 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1474.5839 0 -1474.5839 -75.909717 Loop time of 7.157e-06 on 1 procs for 0 steps with 218 atoms 237.5% 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 | | 7.157e-06 | | |100.00 Nlocal: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2550 ave 2550 max 2550 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: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 65.486239 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 3 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.578 | 4.578 | 4.578 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 -1474.5839 -1474.5839 9.4252752 81.551167 4.4416207 -75.909717 -75.909717 202.50752 -481.14542 50.908753 2.4895291 224.53365 Loop time of 6.445e-06 on 1 procs for 0 steps with 218 atoms 279.3% 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 | | 6.445e-06 | | |100.00 Nlocal: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2550 ave 2550 max 2550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7138 ave 7138 max 7138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14276 ave 14276 max 14276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14276 Ave neighs/atom = 65.486239 Neighbor list builds = 0 Dangerous builds = 0 218 -1474.58389537882 eV 2.48952907837832 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03