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 = 3.6149590 3.6149590 3.6149590 Created orthogonal box = (0.0000000 -62.612926 0.0000000) to (25.561620 62.612926 8.8548049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1347888 5.4264536 5.9032033 Created 1193 atoms using lattice units in orthogonal box = (0.0000000 -62.612926 0.0000000) to (25.561620 62.612926 8.8548049) create_atoms CPU = 0.003 seconds 1193 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1347888 5.4264536 5.9032033 Created 1201 atoms using lattice units in orthogonal box = (0.0000000 -62.612926 0.0000000) to (25.561620 62.612926 8.8548049) create_atoms CPU = 0.002 seconds 1201 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 7 33 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 7.715751993501819 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 2385 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_759493141826_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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715751993501819 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) = 6.442 | 6.442 | 6.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8179.257 0 -8179.257 20025.657 60 0 -8427.2299 0 -8427.2299 -518.39429 Loop time of 1.99712 on 1 procs for 60 steps with 2385 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 = -8179.25700869212 -8427.22208184674 -8427.22987405944 Force two-norm initial, final = 295.87842 0.27889682 Force max component initial, final = 49.657678 0.074777948 Final line search alpha, max atom move = 1.0000000 0.074777948 Iterations, force evaluations = 60 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9244 | 1.9244 | 1.9244 | 0.0 | 96.36 Neigh | 0.04773 | 0.04773 | 0.04773 | 0.0 | 2.39 Comm | 0.010812 | 0.010812 | 0.010812 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01419 | | | 0.71 Nlocal: 2385.00 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9170.00 ave 9170 max 9170 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: 409566.0 ave 409566 max 409566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409566 Ave neighs/atom = 171.72579 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 7 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715751993501819 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.443 | 6.443 | 6.443 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -8427.2299 0 -8427.2299 -518.39429 28344.015 62 0 -8427.2593 0 -8427.2593 -237.6869 28338.592 Loop time of 0.0724018 on 1 procs for 2 steps with 2385 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 = -8427.22987405945 -8427.25483396361 -8427.25934867487 Force two-norm initial, final = 37.616931 8.8994709 Force max component initial, final = 36.920064 7.7112624 Final line search alpha, max atom move = 5.4175794e-05 0.00041776376 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070666 | 0.070666 | 0.070666 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028224 | 0.00028224 | 0.00028224 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001453 | | | 2.01 Nlocal: 2385.00 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9175.00 ave 9175 max 9175 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: 409702.0 ave 409702 max 409702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409702 Ave neighs/atom = 171.78281 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715751993501819 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) = 6.582 | 6.582 | 6.582 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8427.2593 0 -8427.2593 -237.6869 Loop time of 2.22e-06 on 1 procs for 0 steps with 2385 atoms 180.2% 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 | | 2.22e-06 | | |100.00 Nlocal: 2385.00 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230.00 ave 9230 max 9230 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: 409800.0 ave 409800 max 409800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409800 Ave neighs/atom = 171.82390 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 7 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715751993501819 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) = 6.582 | 6.582 | 6.582 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 -8427.2593 -8427.2593 25.571418 125.30402 8.8441979 -237.6869 -237.6869 -249.14793 -28.46406 -435.44872 2.2794257 962.94385 Loop time of 2.371e-06 on 1 procs for 0 steps with 2385 atoms 295.2% 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 | | 2.371e-06 | | |100.00 Nlocal: 2385.00 ave 2385 max 2385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230.00 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204900.0 ave 204900 max 204900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409800.0 ave 409800 max 409800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409800 Ave neighs/atom = 171.82390 Neighbor list builds = 0 Dangerous builds = 0 2385 -8427.25934867487 eV 2.27942568692105 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02