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 = 6.4001079 6.4001079 6.4001079 Created orthogonal box = (0.0000000 -80.955673 0.0000000) to (20.238918 80.955673 6.4001079) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.0955673 8.0955673 6.4001079 Created 160 atoms using lattice units in orthogonal box = (0.0000000 -80.955673 0.0000000) to (20.238918 80.955673 6.4001079) create_atoms CPU = 0.002 seconds 160 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.0955673 8.0955673 6.4001079 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -80.955673 0.0000000) to (20.238918 80.955673 6.4001079) create_atoms CPU = 0.001 seconds 162 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 5 35 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 318 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_128037485276_003#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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 5 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1290.496 0 -1290.496 322565.48 1 0 -1290.496 0 -1290.496 322565.48 Loop time of 0.0951596 on 1 procs for 1 steps with 318 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1290.49597508676 -1290.49597508676 -1290.49597508676 Force two-norm initial, final = 22.673487 22.673487 Force max component initial, final = 6.9495872 6.9495872 Final line search alpha, max atom move = 1.3401121e-11 9.3132257e-11 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091714 | 0.091714 | 0.091714 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021071 | 0.0021071 | 0.0021071 | 0.0 | 2.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001339 | | | 1.41 Nlocal: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2370.00 ave 2370 max 2370 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: 17016.0 ave 17016 max 17016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17016 Ave neighs/atom = 53.509434 Neighbor list builds = 0 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 5 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1290.496 0 -1290.496 322565.48 20972.581 2 0 -1290.496 0 -1290.496 322565.48 20972.581 Loop time of 0.155908 on 1 procs for 1 steps with 318 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1290.49597508676 -1290.49597508676 -1290.49597508676 Force two-norm initial, final = 7313.9368 7313.9368 Force max component initial, final = 4264.5895 4264.5895 Final line search alpha, max atom move = 2.1838505e-16 9.3132257e-13 Iterations, force evaluations = 1 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14094 | 0.14094 | 0.14094 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033162 | 0.0033162 | 0.0033162 | 0.0 | 2.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01166 | | | 7.48 Nlocal: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2370.00 ave 2370 max 2370 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: 17016.0 ave 17016 max 17016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17016 Ave neighs/atom = 53.509434 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 5 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1290.496 0 -1290.496 322565.48 Loop time of 7.317e-06 on 1 procs for 0 steps with 318 atoms 259.7% 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 | | 7.317e-06 | | |100.00 Nlocal: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2370.00 ave 2370 max 2370 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: 17016.0 ave 17016 max 17016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17016 Ave neighs/atom = 53.509434 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 5 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.561 | 4.561 | 4.561 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 -1290.496 -1290.496 20.238918 161.91135 6.4001079 322565.48 322565.48 325788.48 317332.74 324575.24 3.0565329 537.56682 Loop time of 7.577e-06 on 1 procs for 0 steps with 318 atoms 250.8% 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 | | 7.577e-06 | | |100.00 Nlocal: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2370.00 ave 2370 max 2370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8508.00 ave 8508 max 8508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17016.0 ave 17016 max 17016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17016 Ave neighs/atom = 53.509434 Neighbor list builds = 0 Dangerous builds = 0 318 -130.530522354002 eV 3.05653288554938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01