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 = 3.9173715 3.9173715 3.9173715 Created orthogonal box = (0 -55.951257 0) to (39.563513 55.951257 5.5399999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2060413 4.9368756 5.5399999 Created 815 atoms using lattice units in orthogonal box = (0 -55.951257 0) to (39.563513 55.951257 5.5399999) create_atoms CPU = 0.001 seconds 815 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2060413 4.9368756 5.5399999 Created 823 atoms using lattice units in orthogonal box = (0 -55.951257 0) to (39.563513 55.951257 5.5399999) create_atoms CPU = 0.001 seconds 823 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 = 10 28 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 0 atoms, new total = 1638 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_793141037706_002#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 = 10 28 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) = 5.537 | 5.537 | 5.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8725.279 0 -8725.279 128897.06 64 0 -9416.5177 0 -9416.5177 22566.954 Loop time of 3.42019 on 1 procs for 64 steps with 1638 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 = -8725.27898775254 -9416.50962599828 -9416.5176516736 Force two-norm initial, final = 655.1516 0.44193835 Force max component initial, final = 128.07726 0.091936861 Final line search alpha, max atom move = 0.89045966 0.081866066 Iterations, force evaluations = 64 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4052 | 3.4052 | 3.4052 | 0.0 | 99.56 Neigh | 0.007354 | 0.007354 | 0.007354 | 0.0 | 0.22 Comm | 0.0042429 | 0.0042429 | 0.0042429 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003373 | | | 0.10 Nlocal: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8858 ave 8858 max 8858 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: 229228 ave 229228 max 229228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229228 Ave neighs/atom = 139.94383 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 = 10 28 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -9416.5177 0 -9416.5177 22566.954 24527.001 73 0 -9418.2279 0 -9418.2279 -6.413273 24717.127 Loop time of 0.3791 on 1 procs for 9 steps with 1638 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9416.51765167359 -9418.2276713825 -9418.22788919303 Force two-norm initial, final = 610.0643 0.64741113 Force max component initial, final = 432.37914 0.1901674 Final line search alpha, max atom move = 0.00040290114 7.6618662e-05 Iterations, force evaluations = 9 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37702 | 0.37702 | 0.37702 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041016 | 0.00041016 | 0.00041016 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001671 | | | 0.44 Nlocal: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8882 ave 8882 max 8882 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: 229052 ave 229052 max 229052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229052 Ave neighs/atom = 139.83639 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 = 10 29 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) = 5.773 | 5.773 | 5.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9418.2279 0 -9418.2279 -6.413273 Loop time of 7.02e-07 on 1 procs for 0 steps with 1638 atoms 427.4% 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 | | 7.02e-07 | | |100.00 Nlocal: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874 ave 8874 max 8874 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: 228840 ave 228840 max 228840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228840 Ave neighs/atom = 139.70696 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 = 10 29 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) = 5.773 | 5.773 | 5.773 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 -9418.2279 -9418.2279 39.632615 112.75033 5.5313028 -6.413273 -6.413273 -1.0897814 -5.8426435 -12.307394 2.5619966 715.68645 Loop time of 5.91e-07 on 1 procs for 0 steps with 1638 atoms 338.4% 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 | | 5.91e-07 | | |100.00 Nlocal: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114420 ave 114420 max 114420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228840 ave 228840 max 228840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228840 Ave neighs/atom = 139.70696 Neighbor list builds = 0 Dangerous builds = 0 1638 -9418.22788919302 eV 2.56199663768919 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04