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 = 4.2107185 4.2107185 4.2107185 Created orthogonal box = (0.0000000 -72.931785 0.0000000) to (29.774276 72.931785 10.314112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.1458263 6.3207547 6.8760746 Created 1195 atoms using lattice units in orthogonal box = (0.0000000 -72.931785 0.0000000) to (29.774276 72.931785 10.314112) create_atoms CPU = 0.006 seconds 1195 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.1458263 6.3207547 6.8760746 Created 1203 atoms using lattice units in orthogonal box = (0.0000000 -72.931785 0.0000000) to (29.774276 72.931785 10.314112) create_atoms CPU = 0.005 seconds 1203 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 33 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2398 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_137572817842_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.470 | 6.470 | 6.470 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9009.6546 0 -9009.6546 -60674.185 31 0 -220209.42 0 -220209.42 -122647.56 Loop time of 9.29127 on 1 procs for 31 steps with 2398 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 = -9009.65461504468 -220209.422731873 -220209.422731873 Force two-norm initial, final = 759.41714 3130.4490 Force max component initial, final = 103.00573 1359.3057 Final line search alpha, max atom move = 1.0705403e-15 1.4551915e-12 Iterations, force evaluations = 31 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1503 | 9.1503 | 9.1503 | 0.0 | 98.48 Neigh | 0.056686 | 0.056686 | 0.056686 | 0.0 | 0.61 Comm | 0.047447 | 0.047447 | 0.047447 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03685 | | | 0.40 Nlocal: 2398.00 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9456.00 ave 9456 max 9456 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: 419238.0 ave 419238 max 419238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419238 Ave neighs/atom = 174.82819 Neighbor list builds = 1 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 ghost atom cutoff = 9 binsize = 4.5, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.470 | 6.470 | 6.470 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -220209.42 0 -220209.42 -122647.56 44794.005 32 0 -220209.42 0 -220209.42 -122647.56 44794.005 Loop time of 1.17111 on 1 procs for 1 steps with 2398 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 = -220209.422731872 -220209.422731872 -220209.42273204 Force two-norm initial, final = 6740.4396 6740.4395 Force max component initial, final = 3779.0837 3779.0837 Final line search alpha, max atom move = 7.8861239e-15 2.9802322e-11 Iterations, force evaluations = 1 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005545 | 0.005545 | 0.005545 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01997 | | | 1.70 Nlocal: 2398.00 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9445.00 ave 9445 max 9445 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: 419110.0 ave 419110 max 419110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419110 Ave neighs/atom = 174.77481 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 ghost atom cutoff = 9 binsize = 4.5, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.608 | 6.608 | 6.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -220209.42 0 -220209.42 -122647.56 Loop time of 6.595e-06 on 1 procs for 0 steps with 2398 atoms 166.8% 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 | | 6.595e-06 | | |100.00 Nlocal: 2398.00 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9445.00 ave 9445 max 9445 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: 419110.0 ave 419110 max 419110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419110 Ave neighs/atom = 174.77481 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 ghost atom cutoff = 9 binsize = 4.5, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.608 | 6.608 | 6.608 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 -220209.42 -220209.42 29.774276 145.86357 10.314112 -122647.56 -122647.56 -105785.29 -126988.42 -135168.96 0.0050365716 1566.6501 Loop time of 6.896e-06 on 1 procs for 0 steps with 2398 atoms 290.0% 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 | | 6.896e-06 | | |100.00 Nlocal: 2398.00 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9445.00 ave 9445 max 9445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209555.0 ave 209555 max 209555 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419110.0 ave 419110 max 419110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419110 Ave neighs/atom = 174.77481 Neighbor list builds = 0 Dangerous builds = 0 2398 -219979.0967984 eV 0.00503657163761828 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11