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 = 4.0896425 4.0896425 4.0896425 Created orthogonal box = (0 -43.473497 0) to (43.473497 43.473497 4.0896425) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7708181 5.7708181 4.0896425 Created 452 atoms using lattice units in orthogonal box = (0 -43.473497 0) to (43.473497 43.473497 4.0896425) create_atoms CPU = 0.000 seconds 452 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7708181 5.7708181 4.0896425 Created 454 atoms using lattice units in orthogonal box = (0 -43.473497 0) to (43.473497 43.473497 4.0896425) create_atoms CPU = 0.000 seconds 454 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 11 21 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 8.466292682285578 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 906 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_318213562153_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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2376.5559 0 -2376.5559 47728.886 83 0 -2574.9458 0 -2574.9458 6749.9434 Loop time of 0.55819 on 1 procs for 83 steps with 906 atoms 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2376.55585827599 -2574.94339944497 -2574.9457724053 Force two-norm initial, final = 209.06591 0.13593394 Force max component initial, final = 35.959186 0.027821935 Final line search alpha, max atom move = 1 0.027821935 Iterations, force evaluations = 83 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53995 | 0.53995 | 0.53995 | 0.0 | 96.73 Neigh | 0.01185 | 0.01185 | 0.01185 | 0.0 | 2.12 Comm | 0.0040554 | 0.0040554 | 0.0040554 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002332 | | | 0.42 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6619 ave 6619 max 6619 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: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 141.31567 Neighbor list builds = 3 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 11 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -2574.9458 0 -2574.9458 6749.9434 15458.398 90 0 -2575.2798 0 -2575.2798 -241.62783 15561.397 Loop time of 0.0298565 on 1 procs for 7 steps with 906 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 = -2574.9457724053 -2575.27865638829 -2575.27983512154 Force two-norm initial, final = 122.56447 5.0057383 Force max component initial, final = 101.90155 4.5934423 Final line search alpha, max atom move = 0.00018988541 0.00087222768 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028747 | 0.028747 | 0.028747 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021007 | 0.00021007 | 0.00021007 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008998 | | | 3.01 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6619 ave 6619 max 6619 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: 127828 ave 127828 max 127828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127828 Ave neighs/atom = 141.09051 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2575.2798 0 -2575.2798 -241.62783 Loop time of 7.21e-07 on 1 procs for 0 steps with 906 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6619 ave 6619 max 6619 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: 127500 ave 127500 max 127500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127500 Ave neighs/atom = 140.72848 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 11 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 5.189 | 5.189 | 5.189 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 -2575.2798 -2575.2798 43.440516 87.504006 4.0937911 -241.62783 -241.62783 -196.65529 -54.815005 -473.4132 2.621813 187.62869 Loop time of 4.91e-07 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6619 ave 6619 max 6619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63750 ave 63750 max 63750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127500 ave 127500 max 127500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127500 Ave neighs/atom = 140.72848 Neighbor list builds = 0 Dangerous builds = 0 906 -2575.27983512154 eV 2.62181303213764 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00