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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0.0000000 -37.119719 0.0000000) to (21.431080 37.119719 4.9603311) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5923743 4.4190142 4.9603311 Created 336 atoms using lattice units in orthogonal box = (0.0000000 -37.119719 0.0000000) to (21.431080 37.119719 4.9603311) create_atoms CPU = 0.001 seconds 336 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5923743 4.4190142 4.9603311 Created 340 atoms using lattice units in orthogonal box = (0.0000000 -37.119719 0.0000000) to (21.431080 37.119719 4.9603311) create_atoms CPU = 0.001 seconds 340 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 13 1 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 676 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_147603128437_004#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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 6.207 | 6.207 | 6.207 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2331.5151 0 -2331.5151 125995.64 454 0 -2822.5252 0 -2822.5252 14944.007 Loop time of 16.6975 on 1 procs for 454 steps with 676 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 = -2331.51505127712 -2822.52240423559 -2822.52515691594 Force two-norm initial, final = 569.00961 0.25296930 Force max component initial, final = 123.26442 0.032888227 Final line search alpha, max atom move = 1.0000000 0.032888227 Iterations, force evaluations = 454 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.343 | 16.343 | 16.343 | 0.0 | 97.88 Neigh | 0.23601 | 0.23601 | 0.23601 | 0.0 | 1.41 Comm | 0.080835 | 0.080835 | 0.080835 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03782 | | | 0.23 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10370.0 ave 10370 max 10370 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: 414250.0 ave 414250 max 414250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414250 Ave neighs/atom = 612.79586 Neighbor list builds = 12 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.207 | 6.207 | 6.207 Mbytes Step Temp E_pair E_mol TotEng Press Volume 454 0 -2822.5252 0 -2822.5252 14944.007 7892.0423 485 0 -2828.7586 0 -2828.7586 -152.0468 7951.4867 Loop time of 0.619995 on 1 procs for 31 steps with 676 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2822.52515691594 -2828.75774032456 -2828.75859459168 Force two-norm initial, final = 400.29125 3.1680623 Force max component initial, final = 320.81484 2.0590607 Final line search alpha, max atom move = 0.00039474138 0.00081279647 Iterations, force evaluations = 31 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58845 | 0.58845 | 0.58845 | 0.0 | 94.91 Neigh | 0.018587 | 0.018587 | 0.018587 | 0.0 | 3.00 Comm | 0.0027097 | 0.0027097 | 0.0027097 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01025 | | | 1.65 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10228.0 ave 10228 max 10228 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: 411308.0 ave 411308 max 411308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411308 Ave neighs/atom = 608.44379 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 6.343 | 6.343 | 6.343 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2828.7586 0 -2828.7586 -152.0468 Loop time of 1.47e-06 on 1 procs for 0 steps with 676 atoms 204.1% 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 | | 1.47e-06 | | |100.00 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10271.0 ave 10271 max 10271 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: 411220.0 ave 411220 max 411220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411220 Ave neighs/atom = 608.31361 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 4 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 6.343 | 6.343 | 6.343 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 -2828.7586 -2828.7586 21.574208 72.667923 5.0719006 -152.0468 -152.0468 -417.65912 41.905224 -80.386509 2.3511892 2680.8493 Loop time of 1.983e-06 on 1 procs for 0 steps with 676 atoms 201.7% 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 | | 1.983e-06 | | |100.00 Nlocal: 676.000 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10271.0 ave 10271 max 10271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205610.0 ave 205610 max 205610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 411220.0 ave 411220 max 411220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411220 Ave neighs/atom = 608.31361 Neighbor list builds = 0 Dangerous builds = 0 676 -2828.75859459168 eV 2.35118919464523 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17