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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -45.042403 0.0000000) to (27.582726 45.042403 7.0060194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4488268 4.3589422 4.6706796 Created 740 atoms using lattice units in orthogonal box = (0.0000000 -45.042403 0.0000000) to (27.582726 45.042403 7.0060194) create_atoms CPU = 0.001 seconds 740 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4488268 4.3589422 4.6706796 Created 746 atoms using lattice units in orthogonal box = (0.0000000 -45.042403 0.0000000) to (27.582726 45.042403 7.0060194) create_atoms CPU = 0.001 seconds 746 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 34 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 1486 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_137964310702_004#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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.393 | 5.393 | 5.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6194.1158 0 -6194.1158 23470.707 78 0 -6330.8568 0 -6330.8568 3865.1787 Loop time of 14.1009 on 1 procs for 78 steps with 1486 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6194.11584226459 -6330.85070008343 -6330.85677647906 Force two-norm initial, final = 144.99006 0.27558058 Force max component initial, final = 27.558305 0.047946089 Final line search alpha, max atom move = 1.0000000 0.047946089 Iterations, force evaluations = 78 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.054 | 14.054 | 14.054 | 0.0 | 99.67 Neigh | 0.025229 | 0.025229 | 0.025229 | 0.0 | 0.18 Comm | 0.0086477 | 0.0086477 | 0.0086477 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0126 | | | 0.09 Nlocal: 1486.00 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617.00 ave 4617 max 4617 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: 85668.0 ave 85668 max 85668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85668 Ave neighs/atom = 57.650067 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.392 | 5.392 | 5.392 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -6330.8568 0 -6330.8568 3865.1787 17408.449 84 0 -6331.2624 0 -6331.2624 -33.929805 17446.357 Loop time of 0.722575 on 1 procs for 6 steps with 1486 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6330.85677647906 -6331.25656258298 -6331.26237353471 Force two-norm initial, final = 140.94776 0.99964890 Force max component initial, final = 140.54557 0.66859914 Final line search alpha, max atom move = 7.9848690e-05 5.3386765e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72064 | 0.72064 | 0.72064 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028134 | 0.00028134 | 0.00028134 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001659 | | | 0.23 Nlocal: 1486.00 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617.00 ave 4617 max 4617 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: 85672.0 ave 85672 max 85672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85672 Ave neighs/atom = 57.652759 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.530 | 5.530 | 5.530 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6331.2624 0 -6331.2624 -33.929805 Loop time of 1.779e-06 on 1 procs for 0 steps with 1486 atoms 168.6% 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 | | 1.779e-06 | | |100.00 Nlocal: 1486.00 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4628.00 ave 4628 max 4628 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: 85664.0 ave 85664 max 85664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85664 Ave neighs/atom = 57.647376 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.530 | 5.530 | 5.530 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 -6331.2624 -6331.2624 27.53381 90.592525 6.9943295 -33.929805 -33.929805 -61.29154 -39.157365 -1.340509 2.2542728 902.64545 Loop time of 2.19e-06 on 1 procs for 0 steps with 1486 atoms 182.6% 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 | | 2.19e-06 | | |100.00 Nlocal: 1486.00 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4628.00 ave 4628 max 4628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42832.0 ave 42832 max 42832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85664.0 ave 85664 max 85664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85664 Ave neighs/atom = 57.647376 Neighbor list builds = 0 Dangerous builds = 0 1486 -6331.26237353471 eV 2.2542728054927 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15