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 = 3.5200244 3.5200244 3.5200244 Created orthogonal box = (0.0000000 -60.968610 0.0000000) to (24.890331 60.968610 8.6222635) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9736794 5.2839462 5.7481757 Created 1194 atoms using lattice units in orthogonal box = (0.0000000 -60.968610 0.0000000) to (24.890331 60.968610 8.6222635) create_atoms CPU = 0.002 seconds 1194 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9736794 5.2839462 5.7481757 Created 1202 atoms using lattice units in orthogonal box = (0.0000000 -60.968610 0.0000000) to (24.890331 60.968610 8.6222635) create_atoms CPU = 0.002 seconds 1202 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 6 30 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 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 2386 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_532072268679_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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 6 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.945 | 6.945 | 6.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10258.109 0 -10258.109 34837.228 70 0 -10585.873 0 -10585.873 -5987.6654 Loop time of 3.20221 on 1 procs for 70 steps with 2386 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10258.1093919378 -10585.8630248837 -10585.8725721121 Force two-norm initial, final = 478.28870 0.32718660 Force max component initial, final = 78.511216 0.050327070 Final line search alpha, max atom move = 0.45683565 0.022991200 Iterations, force evaluations = 70 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0824 | 3.0824 | 3.0824 | 0.0 | 96.26 Neigh | 0.088426 | 0.088426 | 0.088426 | 0.0 | 2.76 Comm | 0.014396 | 0.014396 | 0.014396 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01697 | | | 0.53 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10900.0 ave 10900 max 10900 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: 531160.0 ave 531160 max 531160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531160 Ave neighs/atom = 222.61526 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 6 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.945 | 6.945 | 6.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -10585.873 0 -10585.873 -5987.6654 26169.068 73 0 -10586.052 0 -10586.052 -3.0042557 26080.538 Loop time of 0.15282 on 1 procs for 3 steps with 2386 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 = -10585.8725721121 -10586.0493920631 -10586.0523434422 Force two-norm initial, final = 171.88932 0.84441420 Force max component initial, final = 121.54752 0.62707444 Final line search alpha, max atom move = 9.4762784e-05 5.9423319e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14946 | 0.14946 | 0.14946 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052799 | 0.00052799 | 0.00052799 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002833 | | | 1.85 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10850.0 ave 10850 max 10850 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: 532072.0 ave 532072 max 532072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532072 Ave neighs/atom = 222.99749 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 6 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.082 | 7.082 | 7.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10586.052 0 -10586.052 -3.0042557 Loop time of 2.357e-06 on 1 procs for 0 steps with 2386 atoms 169.7% 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 | | 2.357e-06 | | |100.00 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10856.0 ave 10856 max 10856 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: 532446.0 ave 532446 max 532446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532446 Ave neighs/atom = 223.15423 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 6 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.082 | 7.082 | 7.082 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 -10586.052 -10586.052 24.869539 121.70685 8.6165575 -3.0042557 -3.0042557 -38.490183 2.647086 26.83033 2.1824893 744.89331 Loop time of 2.792e-06 on 1 procs for 0 steps with 2386 atoms 214.9% 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 | | 2.792e-06 | | |100.00 Nlocal: 2386.00 ave 2386 max 2386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10856.0 ave 10856 max 10856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266223.0 ave 266223 max 266223 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532446.0 ave 532446 max 532446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532446 Ave neighs/atom = 223.15423 Neighbor list builds = 0 Dangerous builds = 0 2386 -10521.0066387474 eV 2.18248934096376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04