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 = 4.0500001 4.0500001 4.0500001 Created orthogonal box = (0.0000000 -72.900001 0.0000000) to (51.548085 72.900001 5.7275650) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0003573 6.7500001 5.7275650 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -72.900001 0.0000000) to (51.548085 72.900001 5.7275650) create_atoms CPU = 0.011 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0003573 6.7500001 5.7275650 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -72.900001 0.0000000) to (51.548085 72.900001 5.7275650) create_atoms CPU = 0.010 seconds 1298 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 13 36 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 2590 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_751354403791_005#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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.143 | 6.143 | 6.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8627.1308 0 -8627.1308 2583.7407 82 0 -8686.7397 0 -8686.7397 2133.7637 Loop time of 5.94185 on 1 procs for 82 steps with 2590 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 = -8627.13075309084 -8686.7324149889 -8686.73974667996 Force two-norm initial, final = 31.689445 0.22464642 Force max component initial, final = 5.7902119 0.039631530 Final line search alpha, max atom move = 1.0000000 0.039631530 Iterations, force evaluations = 82 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7999 | 5.7999 | 5.7999 | 0.0 | 97.61 Neigh | 0.053959 | 0.053959 | 0.053959 | 0.0 | 0.91 Comm | 0.0464 | 0.0464 | 0.0464 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04157 | | | 0.70 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12359.0 ave 12359 max 12359 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: 361776.0 ave 361776 max 361776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361776 Ave neighs/atom = 139.68185 Neighbor list builds = 1 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.136 | 6.136 | 6.136 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -8686.7397 0 -8686.7397 2133.7637 43046.723 87 0 -8687.015 0 -8687.015 -177.23877 43173.042 Loop time of 0.266473 on 1 procs for 5 steps with 2590 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8686.73974667997 -8687.00907128034 -8687.01498511943 Force two-norm initial, final = 128.91817 8.5422118 Force max component initial, final = 121.93905 5.6439088 Final line search alpha, max atom move = 7.1889565e-05 0.00040573815 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25813 | 0.25813 | 0.25813 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018119 | 0.0018119 | 0.0018119 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006535 | | | 2.45 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11690.0 ave 11690 max 11690 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: 361596.0 ave 361596 max 361596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361596 Ave neighs/atom = 139.61236 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.274 | 6.274 | 6.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8687.015 0 -8687.015 -177.23877 Loop time of 6.886e-06 on 1 procs for 0 steps with 2590 atoms 188.8% 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 | | 6.886e-06 | | |100.00 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11697.0 ave 11697 max 11697 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: 361368.0 ave 361368 max 361368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361368 Ave neighs/atom = 139.52432 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.274 | 6.274 | 6.274 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 -8687.015 -8687.015 51.458992 146.48736 5.727317 -177.23877 -177.23877 -209.08671 -113.4373 -209.19231 2.6526082 1337.1161 Loop time of 6.735e-06 on 1 procs for 0 steps with 2590 atoms 282.1% 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 | | 6.735e-06 | | |100.00 Nlocal: 2590.00 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11697.0 ave 11697 max 11697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180684.0 ave 180684 max 180684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361368.0 ave 361368 max 361368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361368 Ave neighs/atom = 139.52432 Neighbor list builds = 0 Dangerous builds = 0 2590 -8687.01498500607 eV 2.6526081684118 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07