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 = 3.5192945 3.5192945 3.5192945 Created orthogonal box = (0.0000000 -38.715758 0.0000000) to (4.9770340 38.715758 4.9770340) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9770340 3.5192945 4.9770340 Created 92 atoms using lattice units in orthogonal box = (0.0000000 -38.715758 0.0000000) to (4.9770340 38.715758 4.9770340) create_atoms CPU = 0.005 seconds 92 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9770340 3.5192945 4.9770340 Created 92 atoms using lattice units in orthogonal box = (0.0000000 -38.715758 0.0000000) to (4.9770340 38.715758 4.9770340) create_atoms CPU = 0.000 seconds 92 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 21 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 176 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -783.15401 0 -783.15401 -164.35493 1 0 -783.15442 0 -783.15442 -163.99975 Loop time of 0.00549819 on 1 procs for 1 steps with 176 atoms 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -783.154007027096 -783.154007027096 -783.15442009569 Force two-norm initial, final = 0.13520981 0.046757998 Force max component initial, final = 0.047646499 0.016314211 Final line search alpha, max atom move = 1.0000000 0.016314211 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0053107 | 0.0053107 | 0.0053107 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.6159e-05 | 9.6159e-05 | 9.6159e-05 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.137e-05 | | | 1.66 Nlocal: 176.000 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3675.00 ave 3675 max 3675 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: 30976.0 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 176.00000 Neighbor list builds = 0 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -783.15442 0 -783.15442 -163.99975 1918.0458 2 0 -783.15443 0 -783.15443 -36.33808 1917.91 Loop time of 0.00587611 on 1 procs for 1 steps with 176 atoms 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -783.15442009569 -783.15442009569 -783.15442600747 Force two-norm initial, final = 0.23130058 0.047560853 Force max component initial, final = 0.16017748 0.016260395 Final line search alpha, max atom move = 0.0062430750 0.00010151486 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0055074 | 0.0055074 | 0.0055074 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.6396e-05 | 8.6396e-05 | 8.6396e-05 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002823 | | | 4.80 Nlocal: 176.000 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3675.00 ave 3675 max 3675 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: 30976.0 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 176.00000 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.610 | 4.610 | 4.610 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -783.15443 0 -783.15443 -36.33808 Loop time of 2.043e-06 on 1 procs for 0 steps with 176 atoms 48.9% 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 | | 2.043e-06 | | |100.00 Nlocal: 176.000 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3675.00 ave 3675 max 3675 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: 30976.0 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 176.00000 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.610 | 4.610 | 4.610 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 -783.15443 -783.15443 4.9768578 77.431517 4.9768578 -36.33808 -36.33808 5.6444421 -120.30312 5.6444421 2.488335 0.00021815775 Loop time of 2.267e-06 on 1 procs for 0 steps with 176 atoms 220.6% 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 | | 2.267e-06 | | |100.00 Nlocal: 176.000 ave 176 max 176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3675.00 ave 3675 max 3675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488.0 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30976.0 ave 30976 max 30976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30976 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 176 -783.15442600747 eV 2.48833502406046 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00