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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -35.031892 0.0000000) to (4.9542577 35.031892 4.0451345) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9542577 4.6709189 4.0451345 Created 60 atoms using lattice units in orthogonal box = (0.0000000 -35.031892 0.0000000) to (4.9542577 35.031892 4.0451345) create_atoms CPU = 0.002 seconds 60 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9542577 4.6709189 4.0451345 Created 62 atoms using lattice units in orthogonal box = (0.0000000 -35.031892 0.0000000) to (4.9542577 35.031892 4.0451345) create_atoms CPU = 0.001 seconds 62 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 18 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 122 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_820335782779_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -487.69707 0 -487.69707 34677.055 90 0 -533.89493 0 -533.89493 32357.741 Loop time of 0.462407 on 1 procs for 90 steps with 122 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -487.697065992966 -533.894417688812 -533.894932831618 Force two-norm initial, final = 47.604251 0.098134144 Force max component initial, final = 14.278288 0.027394378 Final line search alpha, max atom move = 1.0000000 0.027394378 Iterations, force evaluations = 90 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43575 | 0.43575 | 0.43575 | 0.0 | 94.24 Neigh | 0.0097448 | 0.0097448 | 0.0097448 | 0.0 | 2.11 Comm | 0.010722 | 0.010722 | 0.010722 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006186 | | | 1.34 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3000.00 ave 3000 max 3000 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: 20088.0 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20088 Ave neighs/atom = 164.65574 Neighbor list builds = 3 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -533.89493 0 -533.89493 32357.741 1404.123 113 0 -534.35621 0 -534.35621 -120.06443 1418.5981 Loop time of 0.0743718 on 1 procs for 23 steps with 122 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -533.894932831618 -534.355691982395 -534.356209072492 Force two-norm initial, final = 59.240248 0.78260392 Force max component initial, final = 42.917269 0.31470812 Final line search alpha, max atom move = 0.0014444344 0.00045457524 Iterations, force evaluations = 23 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06819 | 0.06819 | 0.06819 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004622 | | | 6.21 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3028.00 ave 3028 max 3028 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: 20052.0 ave 20052 max 20052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20052 Ave neighs/atom = 164.36066 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -534.35621 0 -534.35621 -120.06443 Loop time of 6.645e-06 on 1 procs for 0 steps with 122 atoms 180.6% 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 | | 6.645e-06 | | |100.00 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 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: 19396.0 ave 19396 max 19396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19396 Ave neighs/atom = 158.98361 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 2 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.557 | 4.557 | 4.557 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 -534.35621 -534.35621 5.0198401 69.157576 4.0862952 -120.06443 -120.06443 -360.13905 -319.65866 319.60441 2.351441 706.85975 Loop time of 6.435e-06 on 1 procs for 0 steps with 122 atoms 248.6% 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 | | 6.435e-06 | | |100.00 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9698.00 ave 9698 max 9698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19396.0 ave 19396 max 19396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19396 Ave neighs/atom = 158.98361 Neighbor list builds = 0 Dangerous builds = 0 122 -534.356209072492 eV 2.35144097172939 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00