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 = 4.0409265 4.0409265 4.0409265 Created orthogonal box = (0.0000000 -61.016652 0.0000000) to (43.145288 61.016652 5.7147330) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8124139 5.8875717 5.7147330 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -61.016652 0.0000000) to (43.145288 61.016652 5.7147330) create_atoms CPU = 0.004 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8124139 5.8875717 5.7147330 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -61.016652 0.0000000) to (43.145288 61.016652 5.7147330) create_atoms CPU = 0.003 seconds 916 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 25 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1828 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_338600200739_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.408 | 6.408 | 6.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6941.1337 0 -6941.1337 20457.544 53 0 -7126.6057 0 -7126.6057 5697.4176 Loop time of 5.01793 on 1 procs for 53 steps with 1828 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6941.13368183882 -7126.59914830612 -7126.60570283822 Force two-norm initial, final = 136.92682 0.19686416 Force max component initial, final = 20.190466 0.018939554 Final line search alpha, max atom move = 1.0000000 0.018939554 Iterations, force evaluations = 53 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8762 | 4.8762 | 4.8762 | 0.0 | 97.18 Neigh | 0.1033 | 0.1033 | 0.1033 | 0.0 | 2.06 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01711 | | | 0.34 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12131.0 ave 12131 max 12131 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: 450984.0 ave 450984 max 450984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450984 Ave neighs/atom = 246.70897 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.407 | 6.407 | 6.407 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -7126.6057 0 -7126.6057 5697.4176 30088.995 62 0 -7127.3086 0 -7127.3086 61.847168 30292.294 Loop time of 0.649651 on 1 procs for 9 steps with 1828 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7126.60570283827 -7127.30788650978 -7127.30856527166 Force two-norm initial, final = 208.01905 2.0682216 Force max component initial, final = 182.98495 1.4621950 Final line search alpha, max atom move = 0.00034513588 0.00050465595 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58659 | 0.58659 | 0.58659 | 0.0 | 90.29 Neigh | 0.051034 | 0.051034 | 0.051034 | 0.0 | 7.86 Comm | 0.0025623 | 0.0025623 | 0.0025623 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009468 | | | 1.46 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12131.0 ave 12131 max 12131 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: 450416.0 ave 450416 max 450416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450416 Ave neighs/atom = 246.39825 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.545 | 6.545 | 6.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7127.3086 0 -7127.3086 61.847168 Loop time of 3.296e-06 on 1 procs for 0 steps with 1828 atoms 151.7% 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 | | 3.296e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12122.0 ave 12122 max 12122 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: 450480.0 ave 450480 max 450480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450480 Ave neighs/atom = 246.43326 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.545 | 6.545 | 6.545 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 -7127.3086 -7127.3086 43.089996 123.03629 5.7137663 61.847168 61.847168 56.649383 77.971943 50.920177 2.6455372 852.13083 Loop time of 3.687e-06 on 1 procs for 0 steps with 1828 atoms 244.1% 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 | | 3.687e-06 | | |100.00 Nlocal: 1828.00 ave 1828 max 1828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12122.0 ave 12122 max 12122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225240.0 ave 225240 max 225240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450480.0 ave 450480 max 450480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450480 Ave neighs/atom = 246.43326 Neighbor list builds = 0 Dangerous builds = 0 1828 -7127.30856527166 eV 2.64553715128213 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06