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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 -41.795683 0.0000000) to (14.776000 41.795683 4.0215178) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8308148 4.6436488 4.0215178 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -41.795683 0.0000000) to (14.776000 41.795683 4.0215178) create_atoms CPU = 0.003 seconds 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8308148 4.6436488 4.0215178 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -41.795683 0.0000000) to (14.776000 41.795683 4.0215178) create_atoms CPU = 0.002 seconds 218 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 ghost atom cutoff = 8 binsize = 4, bins = 4 21 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 430 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1706.1421 0 -1706.1421 17437.018 38 0 -1725.8075 0 -1725.8075 941.24046 Loop time of 0.646801 on 1 procs for 38 steps with 430 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 = -1706.14205250699 -1725.8059258946 -1725.80753715554 Force two-norm initial, final = 36.852744 0.14372796 Force max component initial, final = 11.162755 0.034159010 Final line search alpha, max atom move = 1.0000000 0.034159010 Iterations, force evaluations = 38 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62149 | 0.62149 | 0.62149 | 0.0 | 96.09 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 1.68 Comm | 0.0085737 | 0.0085737 | 0.0085737 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0059 | | | 0.91 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4895.00 ave 4895 max 4895 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: 72844.0 ave 72844 max 72844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72844 Ave neighs/atom = 169.40465 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -1725.8075 0 -1725.8075 941.24046 4967.1618 41 0 -1725.8219 0 -1725.8219 283.36536 4968.9335 Loop time of 0.052753 on 1 procs for 3 steps with 430 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 = -1725.80753715554 -1725.82183124373 -1725.82186300692 Force two-norm initial, final = 11.572738 0.20975599 Force max component initial, final = 9.4835253 0.049116590 Final line search alpha, max atom move = 0.0013831280 6.7934531e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050335 | 0.050335 | 0.050335 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00058653 | 0.00058653 | 0.00058653 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001831 | | | 3.47 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4895.00 ave 4895 max 4895 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: 72784.0 ave 72784 max 72784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72784 Ave neighs/atom = 169.26512 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 ghost atom cutoff = 8 binsize = 4, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.639 | 4.639 | 4.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1725.8219 0 -1725.8219 283.36536 Loop time of 5.933e-06 on 1 procs for 0 steps with 430 atoms 151.7% 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 | | 5.933e-06 | | |100.00 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4895.00 ave 4895 max 4895 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: 72760.0 ave 72760 max 72760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72760 Ave neighs/atom = 169.20930 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 ghost atom cutoff = 8 binsize = 4, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.639 | 4.639 | 4.639 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 -1725.8219 -1725.8219 14.804432 83.591366 4.0152261 283.36536 283.36536 -12.947437 871.86141 -8.8179034 2.2956254 344.26181 Loop time of 6.956e-06 on 1 procs for 0 steps with 430 atoms 273.1% 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 | | 6.956e-06 | | |100.00 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4895.00 ave 4895 max 4895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36380.0 ave 36380 max 36380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72760.0 ave 72760 max 72760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72760 Ave neighs/atom = 169.20930 Neighbor list builds = 0 Dangerous builds = 0 430 -1725.82186300692 eV 2.29562543115073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01