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 = 4.065 4.065 4.065 Created orthogonal box = (0 -47.405639 0) to (16.760424 47.405639 5.7487782) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9013512 6.9714175 5.7487782 Created 272 atoms using lattice units in orthogonal box = (0 -47.405639 0) to (16.760424 47.405639 5.7487782) create_atoms CPU = 0.000 seconds 272 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9013512 6.9714175 5.7487782 Created 274 atoms using lattice units in orthogonal box = (0 -47.405639 0) to (16.760424 47.405639 5.7487782) create_atoms CPU = 0.000 seconds 274 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 22 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 540 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_173248269481_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: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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1848.502 0 -1848.502 67686.42 76 0 -2051.4241 0 -2051.4241 -4861.2553 Loop time of 0.330202 on 1 procs for 76 steps with 540 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 = -1848.50199898043 -2051.42214931994 -2051.42406853073 Force two-norm initial, final = 507.63686 0.13465093 Force max component initial, final = 168.15966 0.033000852 Final line search alpha, max atom move = 1 0.033000852 Iterations, force evaluations = 76 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32032 | 0.32032 | 0.32032 | 0.0 | 97.01 Neigh | 0.0061173 | 0.0061173 | 0.0061173 | 0.0 | 1.85 Comm | 0.0025304 | 0.0025304 | 0.0025304 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001237 | | | 0.37 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5030 ave 5030 max 5030 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: 94200 ave 94200 max 94200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94200 Ave neighs/atom = 174.44444 Neighbor list builds = 2 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -2051.4241 0 -2051.4241 -4861.2553 9135.2527 78 0 -2051.4633 0 -2051.4633 227.12735 9108.9877 Loop time of 0.00941492 on 1 procs for 2 steps with 540 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2051.42406853073 -2051.46268800968 -2051.46331798067 Force two-norm initial, final = 48.172906 2.3459938 Force max component initial, final = 30.883009 1.6063962 Final line search alpha, max atom move = 0.00031529921 0.00050649545 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0091358 | 0.0091358 | 0.0091358 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8087e-05 | 6.8087e-05 | 6.8087e-05 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002111 | | | 2.24 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 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: 94212 ave 94212 max 94212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94212 Ave neighs/atom = 174.46667 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 4.725 | 4.725 | 4.725 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2051.4633 0 -2051.4633 227.12735 Loop time of 4.91e-07 on 1 procs for 0 steps with 540 atoms 0.0% 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 | | 4.91e-07 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 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: 94272 ave 94272 max 94272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94272 Ave neighs/atom = 174.57778 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 4.725 | 4.725 | 4.725 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 -2051.4633 -2051.4633 16.748692 94.683707 5.743994 227.12735 227.12735 282.35065 128.76018 270.27121 2.7176534 407.42568 Loop time of 6.21e-07 on 1 procs for 0 steps with 540 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47136 ave 47136 max 47136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94272 ave 94272 max 94272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94272 Ave neighs/atom = 174.57778 Neighbor list builds = 0 Dangerous builds = 0 540 -2051.46331798067 eV 2.71765339538875 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00