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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -42.386327 0.0000000) to (11.535258 42.386327 7.5515990) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9436820 4.7092494 5.0343993 Created 254 atoms using lattice units in orthogonal box = (0.0000000 -42.386327 0.0000000) to (11.535258 42.386327 7.5515990) create_atoms CPU = 0.000 seconds 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9436820 4.7092494 5.0343993 Created 254 atoms using lattice units in orthogonal box = (0.0000000 -42.386327 0.0000000) to (11.535258 42.386327 7.5515990) create_atoms CPU = 0.000 seconds 254 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 4 26 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, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 6 atoms, new total = 502 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_152208847456_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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 4 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.860 | 4.860 | 4.860 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3146.8495 0 -3146.8495 53136.729 138 0 -3254.8629 0 -3254.8629 1228.2165 Loop time of 13.4078 on 1 procs for 138 steps with 502 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 = -3146.84949292685 -3254.85988685581 -3254.86289886754 Force two-norm initial, final = 172.95768 0.26570698 Force max component initial, final = 53.512444 0.056590566 Final line search alpha, max atom move = 1.0000000 0.056590566 Iterations, force evaluations = 138 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.393 | 13.393 | 13.393 | 0.0 | 99.89 Neigh | 0.0064477 | 0.0064477 | 0.0064477 | 0.0 | 0.05 Comm | 0.0061826 | 0.0061826 | 0.0061826 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002694 | | | 0.02 Nlocal: 502.000 ave 502 max 502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2932.00 ave 2932 max 2932 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: 35348.0 ave 35348 max 35348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35348 Ave neighs/atom = 70.414343 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 4 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.242 | 5.242 | 5.242 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -3254.8629 0 -3254.8629 1228.2165 7384.5156 139 0 -3254.8641 0 -3254.8641 910.18162 7385.5651 Loop time of 0.152196 on 1 procs for 1 steps with 502 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 = -3254.86289886754 -3254.86289886754 -3254.86406601696 Force two-norm initial, final = 5.6672331 1.0471956 Force max component initial, final = 4.8577695 0.85419469 Final line search alpha, max atom move = 0.00020585580 0.00017584093 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15204 | 0.15204 | 0.15204 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001169 | | | 0.08 Nlocal: 502.000 ave 502 max 502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2929.00 ave 2929 max 2929 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: 37156.0 ave 37156 max 37156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37156 Ave neighs/atom = 74.015936 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 4 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 5.380 | 5.380 | 5.380 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3254.8641 0 -3254.8641 910.18162 Loop time of 1.9e-06 on 1 procs for 0 steps with 502 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 502.000 ave 502 max 502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2929.00 ave 2929 max 2929 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: 37150.0 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 74.003984 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 4 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 5.380 | 5.380 | 5.380 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 -3254.8641 -3254.8641 11.539342 84.772654 7.5499992 910.18162 910.18162 -117.40564 3033.2147 -185.26419 2.5075505 1186.2271 Loop time of 1.9e-06 on 1 procs for 0 steps with 502 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 502.000 ave 502 max 502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2929.00 ave 2929 max 2929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18575.0 ave 18575 max 18575 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37150.0 ave 37150 max 37150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37150 Ave neighs/atom = 74.003984 Neighbor list builds = 0 Dangerous builds = 0 502 -3254.86406601696 eV 2.50755049937622 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13