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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -52.867125 0.0000000) to (26.432129 52.867125 2.8669669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0425609 4.0425609 2.8669669 Created 341 atoms using lattice units in orthogonal box = (0.0000000 -52.867125 0.0000000) to (26.432129 52.867125 2.8669669) create_atoms CPU = 0.002 seconds 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0425609 4.0425609 2.8669669 Created 341 atoms using lattice units in orthogonal box = (0.0000000 -52.867125 0.0000000) to (26.432129 52.867125 2.8669669) create_atoms CPU = 0.001 seconds 341 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 28 1 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 678 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2678.0229 0 -2678.0229 10521.346 123 0 -2720.0427 0 -2720.0427 -48106.36 Loop time of 3.21222 on 1 procs for 123 steps with 678 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 = -2678.02288589576 -2720.04015035702 -2720.04265073226 Force two-norm initial, final = 81.286077 0.17164822 Force max component initial, final = 31.346047 0.052382147 Final line search alpha, max atom move = 1.0000000 0.052382147 Iterations, force evaluations = 123 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1313 | 3.1313 | 3.1313 | 0.0 | 97.48 Neigh | 0.014668 | 0.014668 | 0.014668 | 0.0 | 0.46 Comm | 0.040182 | 0.040182 | 0.040182 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02607 | | | 0.81 Nlocal: 678.000 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079.00 ave 7079 max 7079 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: 109612.0 ave 109612 max 109612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109612 Ave neighs/atom = 161.66962 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.937 | 4.937 | 4.937 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123 0 -2720.0427 0 -2720.0427 -48106.36 8012.5459 403 0 -2772.7233 0 -2772.7233 13482.947 7122.8726 Loop time of 4.27795 on 1 procs for 280 steps with 678 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 = -2720.04265073226 -2772.72239785883 -2772.72330089067 Force two-norm initial, final = 390.38687 4.7485656 Force max component initial, final = 334.26934 3.6627783 Final line search alpha, max atom move = 0.00036056290 0.0013206620 Iterations, force evaluations = 280 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0819 | 4.0819 | 4.0819 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1504 | | | 3.52 Nlocal: 678.000 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7045.00 ave 7045 max 7045 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: 109350.0 ave 109350 max 109350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109350 Ave neighs/atom = 161.28319 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2772.7233 0 -2772.7233 13482.947 Loop time of 6.395e-06 on 1 procs for 0 steps with 678 atoms 172.0% 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 | | 6.395e-06 | | |100.00 Nlocal: 678.000 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860.00 ave 7860 max 7860 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: 114088.0 ave 114088 max 114088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114088 Ave neighs/atom = 168.27139 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.085 | 5.085 | 5.085 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 -2772.7233 -2772.7233 26.426548 105.73425 2.5491714 13482.947 13482.947 823.70955 39445.588 179.54419 2.2679451 1147.2123 Loop time of 7.147e-06 on 1 procs for 0 steps with 678 atoms 293.8% 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 | | 7.147e-06 | | |100.00 Nlocal: 678.000 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860.00 ave 7860 max 7860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57044.0 ave 57044 max 57044 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114088.0 ave 114088 max 114088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114088 Ave neighs/atom = 168.27139 Neighbor list builds = 0 Dangerous builds = 0 678 -2772.72330089067 eV 2.26794512421346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08