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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -62.514166 0.0000000) to (31.257083 62.514166 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7099714 4.7099714 3.6583648 Created 583 atoms using lattice units in orthogonal box = (0.0000000 -62.514166 0.0000000) to (31.257083 62.514166 3.6583648) create_atoms CPU = 0.004 seconds 583 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7099714 4.7099714 3.6583648 Created 585 atoms using lattice units in orthogonal box = (0.0000000 -62.514166 0.0000000) to (31.257083 62.514166 3.6583648) create_atoms CPU = 0.003 seconds 585 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 35 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 1167 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_737567242631_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.050 | 5.050 | 5.050 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4122.6741 0 -4122.6741 91399.165 302 0 -4665.3563 0 -4665.3563 -4826.2083 Loop time of 10.9855 on 1 procs for 302 steps with 1167 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 = -4122.67411006436 -4665.35190082419 -4665.35634530183 Force two-norm initial, final = 1361.0451 0.23388778 Force max component initial, final = 406.71945 0.053945903 Final line search alpha, max atom move = 1.0000000 0.053945903 Iterations, force evaluations = 302 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.724 | 10.724 | 10.724 | 0.0 | 97.62 Neigh | 0.062399 | 0.062399 | 0.062399 | 0.0 | 0.57 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08533 | | | 0.78 Nlocal: 1167.00 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8353.00 ave 8353 max 8353 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: 162070.0 ave 162070 max 162070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162070 Ave neighs/atom = 138.87746 Neighbor list builds = 3 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.050 | 5.050 | 5.050 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302 0 -4665.3563 0 -4665.3563 -4826.2083 14296.966 374 0 -4690.0823 0 -4690.0823 153.37933 14176.85 Loop time of 1.54635 on 1 procs for 72 steps with 1167 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 = -4665.35634530182 -4690.07806951009 -4690.08232894222 Force two-norm initial, final = 641.03076 5.5433039 Force max component initial, final = 476.24944 3.1117842 Final line search alpha, max atom move = 9.7496450e-05 0.00030338791 Iterations, force evaluations = 72 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 90.06 Neigh | 0.088798 | 0.088798 | 0.088798 | 0.0 | 5.74 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04993 | | | 3.23 Nlocal: 1167.00 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503.00 ave 8503 max 8503 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: 165674.0 ave 165674 max 165674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165674 Ave neighs/atom = 141.96572 Neighbor list builds = 4 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4690.0823 0 -4690.0823 153.37933 Loop time of 6.384e-06 on 1 procs for 0 steps with 1167 atoms 188.0% 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 | | 6.384e-06 | | |100.00 Nlocal: 1167.00 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503.00 ave 8503 max 8503 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: 165704.0 ave 165704 max 165704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165704 Ave neighs/atom = 141.99143 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.189 | 5.189 | 5.189 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 -4690.0823 -4690.0823 30.301096 120.9114 3.8694937 153.37933 153.37933 119.19159 -31.022992 371.9694 2.2112917 667.42525 Loop time of 6.385e-06 on 1 procs for 0 steps with 1167 atoms 281.9% 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 | | 6.385e-06 | | |100.00 Nlocal: 1167.00 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503.00 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82852.0 ave 82852 max 82852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165704.0 ave 165704 max 165704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165704 Ave neighs/atom = 141.99143 Neighbor list builds = 0 Dangerous builds = 0 1167 -4690.08232894223 eV 2.21129166364733 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13