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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -47.979025 0.0000000) to (33.926294 47.979025 5.1737114) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3118687 6.1368521 5.1737114 Created 688 atoms using lattice units in orthogonal box = (0.0000000 -47.979025 0.0000000) to (33.926294 47.979025 5.1737114) create_atoms CPU = 0.002 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3118687 6.1368521 5.1737114 Created 696 atoms using lattice units in orthogonal box = (0.0000000 -47.979025 0.0000000) to (33.926294 47.979025 5.1737114) create_atoms CPU = 0.002 seconds 696 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 27 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1384 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_807997826449_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5253.2076 0 -5253.2076 61491.886 510 0 -5605.8304 0 -5605.8304 -55990.231 Loop time of 9.89568 on 1 procs for 510 steps with 1384 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 = -5253.20757396333 -5605.82516350787 -5605.83038357925 Force two-norm initial, final = 538.69615 0.24398647 Force max component initial, final = 91.636945 0.013076451 Final line search alpha, max atom move = 1.0000000 0.013076451 Iterations, force evaluations = 510 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6389 | 9.6389 | 9.6389 | 0.0 | 97.41 Neigh | 0.10835 | 0.10835 | 0.10835 | 0.0 | 1.09 Comm | 0.080125 | 0.080125 | 0.080125 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06827 | | | 0.69 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7268.00 ave 7268 max 7268 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: 188640.0 ave 188640 max 188640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188640 Ave neighs/atom = 136.30058 Neighbor list builds = 9 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 510 0 -5605.8304 0 -5605.8304 -55990.231 16843.023 543 0 -5621.8237 0 -5621.8237 -255.93558 16145.188 Loop time of 0.407351 on 1 procs for 33 steps with 1384 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 = -5605.83038357928 -5621.82249747634 -5621.82372816883 Force two-norm initial, final = 1049.8423 6.9561750 Force max component initial, final = 703.14152 5.0941634 Final line search alpha, max atom move = 0.00021608203 0.0011007572 Iterations, force evaluations = 33 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37954 | 0.37954 | 0.37954 | 0.0 | 93.17 Neigh | 0.012052 | 0.012052 | 0.012052 | 0.0 | 2.96 Comm | 0.0025189 | 0.0025189 | 0.0025189 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01324 | | | 3.25 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7368.00 ave 7368 max 7368 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: 192512.0 ave 192512 max 192512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192512 Ave neighs/atom = 139.09827 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.223 | 5.223 | 5.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5621.8237 0 -5621.8237 -255.93558 Loop time of 1.98e-06 on 1 procs for 0 steps with 1384 atoms 202.0% 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 | | 1.98e-06 | | |100.00 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7408.00 ave 7408 max 7408 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: 195056.0 ave 195056 max 195056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195056 Ave neighs/atom = 140.93642 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.223 | 5.223 | 5.223 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 -5621.8237 -5621.8237 34.012339 94.262748 5.0357773 -255.93558 -255.93558 -506.80419 128.83265 -389.83519 2.28597 2753.1134 Loop time of 2.201e-06 on 1 procs for 0 steps with 1384 atoms 272.6% 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 | | 2.201e-06 | | |100.00 Nlocal: 1384.00 ave 1384 max 1384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7408.00 ave 7408 max 7408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97528.0 ave 97528 max 97528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195056.0 ave 195056 max 195056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195056 Ave neighs/atom = 140.93642 Neighbor list builds = 0 Dangerous builds = 0 1384 -5621.82372816883 eV 2.2859699652819 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10