LAMMPS (30 Jul 2021) 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 = 4.0500004 4.0500004 4.0500004 Created orthogonal box = (0.0000000 -53.115257 0.0000000) to (37.558159 53.115257 5.7275655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9875644 6.7938120 5.7275655 Created 684 atoms using lattice units in orthogonal box = (0.0000000 -53.115257 0.0000000) to (37.558159 53.115257 5.7275655) create_atoms CPU = 0.005 seconds 684 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9875644 6.7938120 5.7275655 Created 692 atoms using lattice units in orthogonal box = (0.0000000 -53.115257 0.0000000) to (37.558159 53.115257 5.7275655) create_atoms CPU = 0.005 seconds 692 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 1375 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_820335782779_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4496.293 0 -4496.293 6148.8621 71 0 -4608.9933 0 -4608.9933 5913.7239 Loop time of 2.54243 on 1 procs for 71 steps with 1375 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 = -4496.29297373184 -4608.98875770339 -4608.99325567932 Force two-norm initial, final = 37.383093 0.20310063 Force max component initial, final = 6.3776265 0.052513527 Final line search alpha, max atom move = 1.0000000 0.052513527 Iterations, force evaluations = 71 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4743 | 2.4743 | 2.4743 | 0.0 | 97.32 Neigh | 0.024935 | 0.024935 | 0.024935 | 0.0 | 0.98 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0213 | | | 0.84 Nlocal: 1375.00 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991.00 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181136.0 ave 181136 max 181136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181136 Ave neighs/atom = 131.73527 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -4608.9933 0 -4608.9933 5913.7239 22851.97 84 0 -4610.0173 0 -4610.0173 26.04527 23018.018 Loop time of 0.322049 on 1 procs for 13 steps with 1375 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 = -4608.99325567937 -4610.01718200696 -4610.0172630155 Force two-norm initial, final = 191.54858 0.85595317 Force max component initial, final = 182.59788 0.50193088 Final line search alpha, max atom move = 0.0011153466 0.00055982692 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28545 | 0.28545 | 0.28545 | 0.0 | 88.63 Neigh | 0.024618 | 0.024618 | 0.024618 | 0.0 | 7.64 Comm | 0.002749 | 0.002749 | 0.002749 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009235 | | | 2.87 Nlocal: 1375.00 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6982.00 ave 6982 max 6982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180832.0 ave 180832 max 180832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180832 Ave neighs/atom = 131.51418 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.211 | 5.211 | 5.211 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4610.0173 0 -4610.0173 26.04527 Loop time of 6.285e-06 on 1 procs for 0 steps with 1375 atoms 175.0% 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 | | 6.285e-06 | | |100.00 Nlocal: 1375.00 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990.00 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180812.0 ave 180812 max 180812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180812 Ave neighs/atom = 131.49964 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.211 | 5.211 | 5.211 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 -4610.0173 -4610.0173 37.403735 107.50868 5.7241293 26.04527 26.04527 17.331974 25.887737 34.916099 2.7172011 966.76144 Loop time of 7.096e-06 on 1 procs for 0 steps with 1375 atoms 267.8% 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 | | 7.096e-06 | | |100.00 Nlocal: 1375.00 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6990.00 ave 6990 max 6990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90406.0 ave 90406 max 90406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180812.0 ave 180812 max 180812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180812 Ave neighs/atom = 131.49964 Neighbor list builds = 0 Dangerous builds = 0 1375 -4610.0172630155 eV 2.71720111458229 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03