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 = 4.0501996 4.0501996 4.0501996 Created orthogonal box = (0.0000000 -80.189861 0.0000000) to (49.106061 80.189861 9.9209224) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6789322 5.7278472 6.6139483 Created 2351 atoms using lattice units in orthogonal box = (0.0000000 -80.189861 0.0000000) to (49.106061 80.189861 9.9209224) create_atoms CPU = 0.004 seconds 2351 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6789322 5.7278472 6.6139483 Created 2357 atoms using lattice units in orthogonal box = (0.0000000 -80.189861 0.0000000) to (49.106061 80.189861 9.9209224) create_atoms CPU = 0.004 seconds 2357 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 = 8.4039287 ghost atom cutoff = 8.4039287 binsize = 4.2019644, bins = 12 39 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 8.403928746393108 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 4703 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_060567868558_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 = 8.4039287 ghost atom cutoff = 8.4039287 binsize = 4.2019644, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.403928746393108 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16581.907 0 -16581.907 7216.7229 112 0 -16816.348 0 -16816.348 4074.1437 Loop time of 7.15941 on 1 procs for 112 steps with 4703 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 = -16581.9070438755 -16816.3329447639 -16816.3481427154 Force two-norm initial, final = 180.00590 0.26175917 Force max component initial, final = 29.996648 0.047248508 Final line search alpha, max atom move = 0.63003841 0.029768375 Iterations, force evaluations = 112 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9435 | 6.9435 | 6.9435 | 0.0 | 96.98 Neigh | 0.13246 | 0.13246 | 0.13246 | 0.0 | 1.85 Comm | 0.033012 | 0.033012 | 0.033012 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05048 | | | 0.71 Nlocal: 4703.00 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13852.0 ave 13852 max 13852 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: 658084.0 ave 658084 max 658084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 658084 Ave neighs/atom = 139.92856 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 = 8.4039287 ghost atom cutoff = 8.4039287 binsize = 4.2019644, bins = 12 39 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.403928746393108 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -16816.348 0 -16816.348 4074.1437 78133.38 120 0 -16817.396 0 -16817.396 45.70802 78546.044 Loop time of 0.371234 on 1 procs for 8 steps with 4703 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 = -16816.3481427155 -16817.3933264943 -16817.3960483105 Force two-norm initial, final = 383.15146 5.7720149 Force max component initial, final = 334.32801 5.6442978 Final line search alpha, max atom move = 0.00013450270 0.00075917330 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31905 | 0.31905 | 0.31905 | 0.0 | 85.94 Neigh | 0.04359 | 0.04359 | 0.04359 | 0.0 | 11.74 Comm | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007186 | | | 1.94 Nlocal: 4703.00 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13806.0 ave 13806 max 13806 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: 657606.0 ave 657606 max 657606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657606 Ave neighs/atom = 139.82692 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 = 8.4039287 ghost atom cutoff = 8.4039287 binsize = 4.2019644, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.403928746393108 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) = 10.98 | 10.98 | 10.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16817.396 0 -16817.396 45.70802 Loop time of 2.166e-06 on 1 procs for 0 steps with 4703 atoms 184.7% 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 | | 2.166e-06 | | |100.00 Nlocal: 4703.00 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13806.0 ave 13806 max 13806 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: 657616.0 ave 657616 max 657616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657616 Ave neighs/atom = 139.82905 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 = 8.4039287 ghost atom cutoff = 8.4039287 binsize = 4.2019644, bins = 12 39 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.403928746393108 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) = 10.98 | 10.98 | 10.98 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 -16817.396 -16817.396 49.093881 161.50498 9.9062897 45.70802 45.70802 -2.2497304 115.93977 23.434022 2.5226432 2273.5461 Loop time of 2.506e-06 on 1 procs for 0 steps with 4703 atoms 319.2% 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 | | 2.506e-06 | | |100.00 Nlocal: 4703.00 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13806.0 ave 13806 max 13806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328808.0 ave 328808 max 328808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 657616.0 ave 657616 max 657616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657616 Ave neighs/atom = 139.82905 Neighbor list builds = 0 Dangerous builds = 0 4703 -16817.3960483105 eV 2.52264322680119 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08