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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -51.608471 0.0000000) to (36.492699 51.608471 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7243450 4.5536886 5.1100000 Created 810 atoms using lattice units in orthogonal box = (0.0000000 -51.608471 0.0000000) to (36.492699 51.608471 5.1100000) create_atoms CPU = 0.002 seconds 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7243450 4.5536886 5.1100000 Created 818 atoms using lattice units in orthogonal box = (0.0000000 -51.608471 0.0000000) to (36.492699 51.608471 5.1100000) create_atoms CPU = 0.001 seconds 818 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 32 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1628 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_353393547686_001#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.122 | 5.122 | 5.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5407.4105 0 -5407.4105 50911.386 61 0 -5744.562 0 -5744.562 2105.21 Loop time of 6.82776 on 1 procs for 61 steps with 1628 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5407.41053988491 -5744.55780984352 -5744.56199077605 Force two-norm initial, final = 382.30800 0.18012281 Force max component initial, final = 53.164804 0.025058715 Final line search alpha, max atom move = 1.0000000 0.025058715 Iterations, force evaluations = 61 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7882 | 6.7882 | 6.7882 | 0.0 | 99.42 Neigh | 0.010975 | 0.010975 | 0.010975 | 0.0 | 0.16 Comm | 0.014307 | 0.014307 | 0.014307 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01427 | | | 0.21 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058.00 ave 7058 max 7058 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: 140884.0 ave 140884 max 140884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140884 Ave neighs/atom = 86.538084 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.122 | 5.122 | 5.122 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -5744.562 0 -5744.562 2105.21 19247.657 63 0 -5744.5854 0 -5744.5854 -1.7922188 19276.379 Loop time of 0.479657 on 1 procs for 2 steps with 1628 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 = -5744.56199077605 -5744.58220706959 -5744.58539103559 Force two-norm initial, final = 44.667188 1.4092536 Force max component initial, final = 32.322370 1.0634181 Final line search alpha, max atom move = 0.00016878644 0.00017949056 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47597 | 0.47597 | 0.47597 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060329 | 0.00060329 | 0.00060329 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003088 | | | 0.64 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059.00 ave 7059 max 7059 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: 140556.0 ave 140556 max 140556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140556 Ave neighs/atom = 86.336609 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.260 | 5.260 | 5.260 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5744.5854 0 -5744.5854 -1.7922188 Loop time of 4.176e-06 on 1 procs for 0 steps with 1628 atoms 143.7% 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 | | 4.176e-06 | | |100.00 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059.00 ave 7059 max 7059 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: 140536.0 ave 140536 max 140536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140536 Ave neighs/atom = 86.324324 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.260 | 5.260 | 5.260 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 -5744.5854 -5744.5854 36.492073 103.35635 5.1108104 -1.7922188 -1.7922188 74.885931 8.1385427 -88.40113 2.3816649 833.53062 Loop time of 4.304e-06 on 1 procs for 0 steps with 1628 atoms 185.9% 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 | | 4.304e-06 | | |100.00 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7059.00 ave 7059 max 7059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70268.0 ave 70268 max 70268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140536.0 ave 140536 max 140536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140536 Ave neighs/atom = 86.324324 Neighbor list builds = 0 Dangerous builds = 0 1628 -5744.58539103559 eV 2.38166486443218 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07