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 = 3.1599882 3.1599882 3.1599882 Created orthogonal box = (0.0000000 -36.851478 0.0000000) to (18.425739 36.851478 3.1599882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3354681 4.3354681 3.1599882 Created 136 atoms using lattice units in orthogonal box = (0.0000000 -36.851478 0.0000000) to (18.425739 36.851478 3.1599882) create_atoms CPU = 0.001 seconds 136 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3354681 4.3354681 3.1599882 Created 138 atoms using lattice units in orthogonal box = (0.0000000 -36.851478 0.0000000) to (18.425739 36.851478 3.1599882) create_atoms CPU = 0.000 seconds 138 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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 6 23 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 6.615858 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 274 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_698578166685_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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.615858 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6056.0555 0 -6056.0555 81774.672 37 0 -6122.9904 0 -6122.9904 46278.22 Loop time of 12.873 on 1 procs for 37 steps with 274 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6056.05550333955 -6122.98509224778 -6122.99043082422 Force two-norm initial, final = 89.593426 0.25350631 Force max component initial, final = 28.047692 0.054262029 Final line search alpha, max atom move = 0.96384854 0.052300377 Iterations, force evaluations = 37 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.861 | 12.861 | 12.861 | 0.0 | 99.91 Neigh | 0.0034772 | 0.0034772 | 0.0034772 | 0.0 | 0.03 Comm | 0.0043459 | 0.0043459 | 0.0043459 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003744 | | | 0.03 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2517.00 ave 2517 max 2517 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: 17740.0 ave 17740 max 17740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17740 Ave neighs/atom = 64.744526 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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.615858 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -6122.9904 0 -6122.9904 46278.22 4291.3634 55 0 -6124.7792 0 -6124.7792 -27.893945 4363.7191 Loop time of 4.07751 on 1 procs for 18 steps with 274 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 = -6122.99043082422 -6124.77538769874 -6124.7791932413 Force two-norm initial, final = 239.22028 0.81495952 Force max component initial, final = 207.82946 0.41328233 Final line search alpha, max atom move = 0.00017929763 7.4100542e-05 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0689 | 4.0689 | 4.0689 | 0.0 | 99.79 Neigh | 0.0033364 | 0.0033364 | 0.0033364 | 0.0 | 0.08 Comm | 0.00097041 | 0.00097041 | 0.00097041 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004268 | | | 0.10 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2477.00 ave 2477 max 2477 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: 17688.0 ave 17688 max 17688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17688 Ave neighs/atom = 64.554745 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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.615858 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) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6124.7792 0 -6124.7792 -27.893945 Loop time of 3.412e-06 on 1 procs for 0 steps with 274 atoms 146.5% 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 | | 3.412e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2477.00 ave 2477 max 2477 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: 17680.0 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 64.525547 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 = 6.615858 ghost atom cutoff = 6.615858 binsize = 3.307929, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.615858 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) = 4.553 | 4.553 | 4.553 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 -6124.7792 -6124.7792 18.441192 75.023265 3.1540737 -27.893945 -27.893945 -151.86737 -69.388912 137.57445 2.4792036 216.5197 Loop time of 3.53e-06 on 1 procs for 0 steps with 274 atoms 170.0% 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 | | 3.53e-06 | | |100.00 Nlocal: 274.000 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2477.00 ave 2477 max 2477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8840.00 ave 8840 max 8840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17680.0 ave 17680 max 17680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17680 Ave neighs/atom = 64.525547 Neighbor list builds = 0 Dangerous builds = 0 274 -1391.2111329717 eV 2.47920359112133 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17