LAMMPS (23 Jun 2022) 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 = 4.0899742 4.0899742 4.0899742 Created orthogonal box = (0 -46.272776 0) to (20.0367 46.272776 7.0840431) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6788999 5.784097 7.0840431 Created 384 atoms using lattice units in orthogonal box = (0 -46.272776 0) to (20.0367 46.272776 7.0840431) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6788999 5.784097 7.0840431 Created 396 atoms using lattice units in orthogonal box = (0 -46.272776 0) to (20.0367 46.272776 7.0840431) create_atoms CPU = 0.000 seconds 396 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 24 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 776 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_108983864770_005#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.96 | 4.96 | 4.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1965.0069 0 -1965.0069 46496.242 107 0 -2199.308 0 -2199.308 16428.542 Loop time of 0.455837 on 1 procs for 107 steps with 776 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1965.00689988577 -2199.3061741369 -2199.30796301536 Force two-norm initial, final = 144.42536 0.13998089 Force max component initial, final = 25.494551 0.01892104 Final line search alpha, max atom move = 1 0.01892104 Iterations, force evaluations = 107 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44771 | 0.44771 | 0.44771 | 0.0 | 98.22 Neigh | 0.0029409 | 0.0029409 | 0.0029409 | 0.0 | 0.65 Comm | 0.0030137 | 0.0030137 | 0.0030137 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002174 | | | 0.48 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4240 ave 4240 max 4240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103272 ave 103272 max 103272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103272 Ave neighs/atom = 133.08247 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.964 | 4.964 | 4.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -2199.308 0 -2199.308 16428.542 13135.994 120 0 -2200.5493 0 -2200.5493 -11.588345 13330.967 Loop time of 0.0397635 on 1 procs for 13 steps with 776 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2199.30796301536 -2200.54930552594 -2200.54933643344 Force two-norm initial, final = 240.8666 0.45579341 Force max component initial, final = 179.12646 0.12627627 Final line search alpha, max atom move = 0.0011619962 0.00014673255 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035426 | 0.035426 | 0.035426 | 0.0 | 89.09 Neigh | 0.0029765 | 0.0029765 | 0.0029765 | 0.0 | 7.49 Comm | 0.00029505 | 0.00029505 | 0.00029505 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001066 | | | 2.68 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4593 ave 4593 max 4593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102992 ave 102992 max 102992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102992 Ave neighs/atom = 132.72165 Neighbor list builds = 1 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.154 | 5.154 | 5.154 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2200.5493 0 -2200.5493 -11.588345 Loop time of 8.91e-07 on 1 procs for 0 steps with 776 atoms 224.5% 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 | | 8.91e-07 | | |100.00 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4593 ave 4593 max 4593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102968 ave 102968 max 102968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102968 Ave neighs/atom = 132.69072 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.154 | 5.154 | 5.154 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 -2200.5493 -2200.5493 20.014171 93.628827 7.1140101 -11.588345 -11.588345 -5.5043903 -14.019988 -15.240658 2.729933 721.3162 Loop time of 4.91e-07 on 1 procs for 0 steps with 776 atoms 203.7% 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 | | 4.91e-07 | | |100.00 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4593 ave 4593 max 4593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102968 ave 102968 max 102968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102968 Ave neighs/atom = 132.69072 Neighbor list builds = 0 Dangerous builds = 0 776 -2200.54479365184 eV 2.72993300429833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00