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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -62.451925 0.0000000) to (25.495892 62.451925 8.8320359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1190140 5.4125002 5.8880240 Created 1193 atoms using lattice units in orthogonal box = (0.0000000 -62.451925 0.0000000) to (25.495892 62.451925 8.8320359) create_atoms CPU = 0.002 seconds 1193 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1190140 5.4125002 5.8880240 Created 1201 atoms using lattice units in orthogonal box = (0.0000000 -62.451925 0.0000000) to (25.495892 62.451925 8.8320359) create_atoms CPU = 0.002 seconds 1201 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 7 33 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2394 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.442 | 6.442 | 6.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3258.0297 0 3258.0297 3528355.1 865 0 -10131.971 0 -10131.971 -14694.079 Loop time of 31.6736 on 1 procs for 865 steps with 2394 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 = 3258.02971854971 -10131.9609528488 -10131.9708372376 Force two-norm initial, final = 50737.980 0.73852854 Force max component initial, final = 10142.330 0.34839624 Final line search alpha, max atom move = 0.25017065 0.087158514 Iterations, force evaluations = 865 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.562 | 30.562 | 30.562 | 0.0 | 96.49 Neigh | 0.76599 | 0.76599 | 0.76599 | 0.0 | 2.42 Comm | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1901 | | | 0.60 Nlocal: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9298.00 ave 9298 max 9298 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: 374112.0 ave 374112 max 374112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374112 Ave neighs/atom = 156.27068 Neighbor list builds = 30 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.062 | 6.062 | 6.062 Mbytes Step Temp E_pair E_mol TotEng Press Volume 865 0 -10131.971 0 -10131.971 -14694.079 28125.928 922 0 -10180.382 0 -10180.382 427.83628 28191.452 Loop time of 1.05963 on 1 procs for 57 steps with 2394 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 = -10131.9708372376 -10180.3772161986 -10180.3823089231 Force two-norm initial, final = 1642.0212 24.348970 Force max component initial, final = 1236.5029 23.445513 Final line search alpha, max atom move = 8.0747937e-05 0.0018931768 Iterations, force evaluations = 57 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98376 | 0.98376 | 0.98376 | 0.0 | 92.84 Neigh | 0.04549 | 0.04549 | 0.04549 | 0.0 | 4.29 Comm | 0.0046709 | 0.0046709 | 0.0046709 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02571 | | | 2.43 Nlocal: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9042.00 ave 9042 max 9042 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: 396128.0 ave 396128 max 396128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396128 Ave neighs/atom = 165.46700 Neighbor list builds = 2 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.580 | 6.580 | 6.580 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10180.382 0 -10180.382 427.83628 Loop time of 1.915e-06 on 1 procs for 0 steps with 2394 atoms 156.7% 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 | | 1.915e-06 | | |100.00 Nlocal: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9027.00 ave 9027 max 9027 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: 396304.0 ave 396304 max 396304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396304 Ave neighs/atom = 165.54052 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.580 | 6.580 | 6.580 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 -10180.382 -10180.382 24.657855 122.83497 9.307652 427.83628 427.83628 -222.99513 1310.3848 196.11919 2.2443881 4129.6405 Loop time of 2.283e-06 on 1 procs for 0 steps with 2394 atoms 262.8% 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 | | 2.283e-06 | | |100.00 Nlocal: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9027.00 ave 9027 max 9027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198152.0 ave 198152 max 198152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 396304.0 ave 396304 max 396304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396304 Ave neighs/atom = 165.54052 Neighbor list builds = 0 Dangerous builds = 0 2394 -10180.3823089232 eV 2.24438807757767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33