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 = 3.6149602 3.6149602 3.6149602 Created orthogonal box = (0.0000000 -53.128847 0.0000000) to (18.783884 53.128847 5.1123257) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8698959 5.9032052 5.1123257 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -53.128847 0.0000000) to (18.783884 53.128847 5.1123257) create_atoms CPU = 0.004 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8698959 5.9032052 5.1123257 Created 434 atoms using lattice units in orthogonal box = (0.0000000 -53.128847 0.0000000) to (18.783884 53.128847 5.1123257) create_atoms CPU = 0.003 seconds 434 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 5 26 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 8.466292682285578 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 858 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_318213562153_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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2956.5334 0 -2956.5334 17403.677 71 0 -3028.0571 0 -3028.0571 1082.9768 Loop time of 2.63133 on 1 procs for 71 steps with 858 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 = -2956.53343725606 -3028.0542320363 -3028.0571238964 Force two-norm initial, final = 156.34818 0.16172650 Force max component initial, final = 50.283933 0.040476878 Final line search alpha, max atom move = 1.0000000 0.040476878 Iterations, force evaluations = 71 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5446 | 2.5446 | 2.5446 | 0.0 | 96.70 Neigh | 0.047722 | 0.047722 | 0.047722 | 0.0 | 1.81 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01623 | | | 0.62 Nlocal: 858.000 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199.00 ave 7199 max 7199 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: 176844.0 ave 176844 max 176844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176844 Ave neighs/atom = 206.11189 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -3028.0571 0 -3028.0571 1082.9768 10203.855 75 0 -3028.0935 0 -3028.0935 -0.65147342 10211.928 Loop time of 0.140979 on 1 procs for 4 steps with 858 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3028.05712389641 -3028.09227778629 -3028.09348245223 Force two-norm initial, final = 24.340484 0.75131647 Force max component initial, final = 23.920317 0.50892962 Final line search alpha, max atom move = 0.00011165657 5.6825336e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13665 | 0.13665 | 0.13665 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011283 | 0.0011283 | 0.0011283 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003201 | | | 2.27 Nlocal: 858.000 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7355.00 ave 7355 max 7355 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: 177232.0 ave 177232 max 177232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177232 Ave neighs/atom = 206.56410 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 5.163 | 5.163 | 5.163 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3028.0935 0 -3028.0935 -0.65147342 Loop time of 6.576e-06 on 1 procs for 0 steps with 858 atoms 197.7% 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 | | 6.576e-06 | | |100.00 Nlocal: 858.000 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350.00 ave 7350 max 7350 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: 176236.0 ave 176236 max 176236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176236 Ave neighs/atom = 205.40326 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 5.163 | 5.163 | 5.163 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 -3028.0935 -3028.0935 18.743105 106.54413 5.1137171 -0.65147342 -0.65147342 -4.8645652 -76.958902 79.869047 2.3509461 486.39997 Loop time of 6.836e-06 on 1 procs for 0 steps with 858 atoms 263.3% 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 | | 6.836e-06 | | |100.00 Nlocal: 858.000 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7350.00 ave 7350 max 7350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88118.0 ave 88118 max 88118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176236.0 ave 176236 max 176236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176236 Ave neighs/atom = 205.40326 Neighbor list builds = 0 Dangerous builds = 0 858 -3028.09348245223 eV 2.35094611799116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03