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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -56.867636 0.0000000) to (34.824173 56.867636 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6168021 5.5033197 5.8968992 Created 1485 atoms using lattice units in orthogonal box = (0.0000000 -56.867636 0.0000000) to (34.824173 56.867636 8.8453488) create_atoms CPU = 0.002 seconds 1485 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6168021 5.5033197 5.8968992 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -56.867636 0.0000000) to (34.824173 56.867636 8.8453488) create_atoms CPU = 0.002 seconds 1491 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 34 3 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 = 2976 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_260546967793_001#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 34 3 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) = 6.431 | 6.431 | 6.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12260.777 0 -12260.777 29313.182 67 0 -12601.124 0 -12601.124 3779.4337 Loop time of 20.4112 on 1 procs for 67 steps with 2976 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 = -12260.7769576531 -12601.1119223211 -12601.123523008 Force two-norm initial, final = 439.23778 0.33824228 Force max component initial, final = 141.68318 0.032109632 Final line search alpha, max atom move = 1.0000000 0.032109632 Iterations, force evaluations = 67 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.33 | 20.33 | 20.33 | 0.0 | 99.60 Neigh | 0.050118 | 0.050118 | 0.050118 | 0.0 | 0.25 Comm | 0.012787 | 0.012787 | 0.012787 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01812 | | | 0.09 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715.00 ave 8715 max 8715 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: 378774.0 ave 378774 max 378774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378774 Ave neighs/atom = 127.27621 Neighbor list builds = 2 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 34 3 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.053 | 6.053 | 6.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -12601.124 0 -12601.124 3779.4337 35034.099 72 0 -12601.451 0 -12601.451 5.0836947 35110.479 Loop time of 1.44942 on 1 procs for 5 steps with 2976 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 = -12601.123523008 -12601.4463647427 -12601.4509413075 Force two-norm initial, final = 179.96795 2.6538928 Force max component initial, final = 166.25226 2.2348302 Final line search alpha, max atom move = 2.9735489e-05 6.6453770e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4448 | 1.4448 | 1.4448 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062287 | 0.00062287 | 0.00062287 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004042 | | | 0.28 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8945.00 ave 8945 max 8945 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: 378984.0 ave 378984 max 378984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378984 Ave neighs/atom = 127.34677 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 34 3 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) = 6.191 | 6.191 | 6.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12601.451 0 -12601.451 5.0836947 Loop time of 2.135e-06 on 1 procs for 0 steps with 2976 atoms 187.4% 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 | | 2.135e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8939.00 ave 8939 max 8939 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: 378000.0 ave 378000 max 378000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378000 Ave neighs/atom = 127.01613 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 34 3 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) = 6.191 | 6.191 | 6.191 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 -12601.451 -12601.451 34.962796 113.47862 8.8494554 5.0836947 5.0836947 -47.441023 -39.335975 102.02808 2.3327505 1179.6773 Loop time of 2.532e-06 on 1 procs for 0 steps with 2976 atoms 276.5% 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 | | 2.532e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8939.00 ave 8939 max 8939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189000.0 ave 189000 max 189000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378000.0 ave 378000 max 378000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378000 Ave neighs/atom = 127.01613 Neighbor list builds = 0 Dangerous builds = 0 2976 -12601.4509413075 eV 2.33275049199745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23