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 = 3.6533440 3.6533440 3.6533440 Created orthogonal box = (0.0000000 -38.316596 0.0000000) to (46.928054 38.316596 8.9488288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9726614 5.5733230 5.9658858 Created 1318 atoms using lattice units in orthogonal box = (0.0000000 -38.316596 0.0000000) to (46.928054 38.316596 8.9488288) create_atoms CPU = 0.002 seconds 1318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9726614 5.5733230 5.9658858 Created 1324 atoms using lattice units in orthogonal box = (0.0000000 -38.316596 0.0000000) to (46.928054 38.316596 8.9488288) create_atoms CPU = 0.002 seconds 1324 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 11 18 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2616 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_673777079812_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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.926 | 6.926 | 6.926 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7902.2362 0 -7902.2362 30318.019 72 0 -8506.7794 0 -8506.7794 -11018.448 Loop time of 2.22857 on 1 procs for 72 steps with 2616 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 = -7902.23617355933 -8506.77100740196 -8506.77944368614 Force two-norm initial, final = 521.16425 0.34044991 Force max component initial, final = 94.114984 0.021894378 Final line search alpha, max atom move = 1.0000000 0.021894378 Iterations, force evaluations = 72 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1318 | 2.1318 | 2.1318 | 0.0 | 95.66 Neigh | 0.068228 | 0.068228 | 0.068228 | 0.0 | 3.06 Comm | 0.012063 | 0.012063 | 0.012063 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01649 | | | 0.74 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10338.0 ave 10338 max 10338 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: 583852.0 ave 583852 max 583852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583852 Ave neighs/atom = 223.18502 Neighbor list builds = 2 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.928 | 6.928 | 6.928 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -8506.7794 0 -8506.7794 -11018.448 32182.194 80 0 -8508.3177 0 -8508.3177 16.796021 31888.114 Loop time of 0.199299 on 1 procs for 8 steps with 2616 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 = -8506.77944368613 -8508.31742912153 -8508.31769470334 Force two-norm initial, final = 430.68675 1.5727395 Force max component initial, final = 352.33079 1.0740230 Final line search alpha, max atom move = 0.00019422986 0.00020860733 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19323 | 0.19323 | 0.19323 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087581 | 0.00087581 | 0.00087581 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005191 | | | 2.60 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10460.0 ave 10460 max 10460 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: 585024.0 ave 585024 max 585024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585024 Ave neighs/atom = 223.63303 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 7.066 | 7.066 | 7.066 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8508.3177 0 -8508.3177 16.796021 Loop time of 2.021e-06 on 1 procs for 0 steps with 2616 atoms 148.4% 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 | | 2.021e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10459.0 ave 10459 max 10459 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: 586746.0 ave 586746 max 586746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586746 Ave neighs/atom = 224.29128 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 7.066 | 7.066 | 7.066 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 -8508.3177 -8508.3177 46.623265 76.349829 8.9581448 16.796021 16.796021 53.612399 -36.411347 33.18701 2.3849289 2237.6618 Loop time of 2.476e-06 on 1 procs for 0 steps with 2616 atoms 282.7% 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 | | 2.476e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10459.0 ave 10459 max 10459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293373.0 ave 293373 max 293373 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586746.0 ave 586746 max 586746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586746 Ave neighs/atom = 224.29128 Neighbor list builds = 0 Dangerous builds = 0 2616 -8508.31769470334 eV 2.38492888342173 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02