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 = 3.6580991 3.6580991 3.6580991 Created orthogonal box = (0.0000000 -64.614914 0.0000000) to (37.305438 64.614914 6.3360136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7392981 5.7987743 6.3360136 Created 1247 atoms using lattice units in orthogonal box = (0.0000000 -64.614914 0.0000000) to (37.305438 64.614914 6.3360136) create_atoms CPU = 0.003 seconds 1247 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7392981 5.7987743 6.3360136 Created 1251 atoms using lattice units in orthogonal box = (0.0000000 -64.614914 0.0000000) to (37.305438 64.614914 6.3360136) create_atoms CPU = 0.003 seconds 1251 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2498 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_634187028437_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.119 | 6.119 | 6.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9171.6213 0 -9171.6213 53044.433 692 0 -9840.653 0 -9840.653 -55986.492 Loop time of 24.4715 on 1 procs for 692 steps with 2498 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 = -9171.62125962199 -9840.64393012568 -9840.65299127249 Force two-norm initial, final = 1392.9390 0.35465383 Force max component initial, final = 621.22999 0.10204788 Final line search alpha, max atom move = 1.0000000 0.10204788 Iterations, force evaluations = 692 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.834 | 23.834 | 23.834 | 0.0 | 97.39 Neigh | 0.32726 | 0.32726 | 0.32726 | 0.0 | 1.34 Comm | 0.15618 | 0.15618 | 0.15618 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1542 | | | 0.63 Nlocal: 2498.00 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10274.0 ave 10274 max 10274 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: 339166.0 ave 339166 max 339166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339166 Ave neighs/atom = 135.77502 Neighbor list builds = 15 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.118 | 6.118 | 6.118 Mbytes Step Temp E_pair E_mol TotEng Press Volume 692 0 -9840.653 0 -9840.653 -55986.492 30545.765 725 0 -9868.7911 0 -9868.7911 -400.47767 29366.858 Loop time of 0.731984 on 1 procs for 33 steps with 2498 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 = -9840.65299127249 -9868.78308776404 -9868.79106831241 Force two-norm initial, final = 1931.1714 14.201947 Force max component initial, final = 1451.0798 9.1789362 Final line search alpha, max atom move = 4.5526351e-05 0.00041788347 Iterations, force evaluations = 33 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66353 | 0.66353 | 0.66353 | 0.0 | 90.65 Neigh | 0.045426 | 0.045426 | 0.045426 | 0.0 | 6.21 Comm | 0.0037438 | 0.0037438 | 0.0037438 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01928 | | | 2.63 Nlocal: 2498.00 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10386.0 ave 10386 max 10386 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: 353682.0 ave 353682 max 353682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353682 Ave neighs/atom = 141.58607 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.256 | 6.256 | 6.256 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9868.7911 0 -9868.7911 -400.47767 Loop time of 1.993e-06 on 1 procs for 0 steps with 2498 atoms 200.7% 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 | | 1.993e-06 | | |100.00 Nlocal: 2498.00 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10386.0 ave 10386 max 10386 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: 353644.0 ave 353644 max 353644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353644 Ave neighs/atom = 141.57086 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.256 | 6.256 | 6.256 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 -9868.7911 -9868.7911 36.248082 127.39115 6.3596497 -400.47767 -400.47767 -486.58431 -223.54721 -491.3015 2.1979025 6937.4858 Loop time of 2.666e-06 on 1 procs for 0 steps with 2498 atoms 262.6% 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 | | 2.666e-06 | | |100.00 Nlocal: 2498.00 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10386.0 ave 10386 max 10386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176822.0 ave 176822 max 176822 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 353644.0 ave 353644 max 353644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353644 Ave neighs/atom = 141.57086 Neighbor list builds = 0 Dangerous builds = 0 2498 -9515.51985177713 eV 2.19790245216146 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26