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 = 3.1582519 3.1582519 3.1582519 Created orthogonal box = (0.0000000 -35.731542 0.0000000) to (3.1582519 35.731542 4.4664427) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.1582519 4.4664427 4.4664427 Created 32 atoms using lattice units in orthogonal box = (0.0000000 -35.731542 0.0000000) to (3.1582519 35.731542 4.4664427) create_atoms CPU = 0.001 seconds 32 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.1582519 4.4664427 4.4664427 Created 34 atoms using lattice units in orthogonal box = (0.0000000 -35.731542 0.0000000) to (3.1582519 35.731542 4.4664427) create_atoms CPU = 0.000 seconds 34 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 1 17 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 66 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_228581001644_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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 1 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 302.0124 0 302.0124 1219539.6 55 0 -419.22878 0 -419.22878 99433.35 Loop time of 0.0451114 on 1 procs for 55 steps with 66 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 = 302.012400383315 -419.228395394391 -419.228776028636 Force two-norm initial, final = 2165.7720 0.14489875 Force max component initial, final = 1082.8794 0.030203570 Final line search alpha, max atom move = 1.0000000 0.030203570 Iterations, force evaluations = 55 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042115 | 0.042115 | 0.042115 | 0.0 | 93.36 Neigh | 0.0006706 | 0.0006706 | 0.0006706 | 0.0 | 1.49 Comm | 0.0016008 | 0.0016008 | 0.0016008 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007251 | | | 1.61 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2322.00 ave 2322 max 2322 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: 11308.0 ave 11308 max 11308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11308 Ave neighs/atom = 171.33333 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 1 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -419.22878 0 -419.22878 99433.35 1008.0691 109 0 -421.11258 0 -421.11258 230.92665 1040.0417 Loop time of 0.0313347 on 1 procs for 54 steps with 66 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -419.228776028636 -421.11252416229 -421.112577626635 Force two-norm initial, final = 134.54613 0.41878664 Force max component initial, final = 120.11795 0.28285123 Final line search alpha, max atom move = 0.0017120919 0.00048426729 Iterations, force evaluations = 54 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025743 | 0.025743 | 0.025743 | 0.0 | 82.15 Neigh | 0.0010975 | 0.0010975 | 0.0010975 | 0.0 | 3.50 Comm | 0.00098924 | 0.00098924 | 0.00098924 | 0.0 | 3.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003505 | | | 11.19 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2310.00 ave 2310 max 2310 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: 11032.0 ave 11032 max 11032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11032 Ave neighs/atom = 167.15152 Neighbor list builds = 2 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 1 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -421.11258 0 -421.11258 230.92665 Loop time of 1.351e-06 on 1 procs for 0 steps with 66 atoms 148.0% 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 | | 1.351e-06 | | |100.00 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2298.00 ave 2298 max 2298 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: 10960.0 ave 10960 max 10960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10960 Ave neighs/atom = 166.06061 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 1 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.543 | 4.543 | 4.543 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 -421.11258 -421.11258 3.0988315 74.37717 4.5124578 230.92665 230.92665 -174.40662 426.9673 440.21927 2.733407 0.24859058 Loop time of 1.388e-06 on 1 procs for 0 steps with 66 atoms 144.1% 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 | | 1.388e-06 | | |100.00 Nlocal: 66.0000 ave 66 max 66 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2298.00 ave 2298 max 2298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5480.00 ave 5480 max 5480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10960.0 ave 10960 max 10960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10960 Ave neighs/atom = 166.06061 Neighbor list builds = 0 Dangerous builds = 0 66 -421.112577626635 eV 2.73340695445756 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00