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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -36.932668 0.0000000) to (45.233096 36.932668 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504086 Created 1315 atoms using lattice units in orthogonal box = (0.0000000 -36.932668 0.0000000) to (45.233096 36.932668 8.6256130) create_atoms CPU = 0.002 seconds 1315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504086 Created 1321 atoms using lattice units in orthogonal box = (0.0000000 -36.932668 0.0000000) to (45.233096 36.932668 8.6256130) create_atoms CPU = 0.002 seconds 1321 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 22 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 2629 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_663355627503_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.995 | 5.995 | 5.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10754.296 0 -10754.296 70444.159 88 0 -11635.417 0 -11635.417 3680.9925 Loop time of 21.8085 on 1 procs for 88 steps with 2629 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10754.2962019714 -11635.4055442684 -11635.4168324768 Force two-norm initial, final = 820.35413 0.43190082 Force max component initial, final = 114.93199 0.12949553 Final line search alpha, max atom move = 1.0000000 0.12949553 Iterations, force evaluations = 88 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.697 | 21.697 | 21.697 | 0.0 | 99.49 Neigh | 0.069897 | 0.069897 | 0.069897 | 0.0 | 0.32 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0243 | | | 0.11 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8127.00 ave 8127 max 8127 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: 350894.0 ave 350894 max 350894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350894 Ave neighs/atom = 133.47052 Neighbor list builds = 3 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.998 | 5.998 | 5.998 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -11635.417 0 -11635.417 3680.9925 28819.534 92 0 -11635.724 0 -11635.724 -129.46141 28879.133 Loop time of 0.880727 on 1 procs for 4 steps with 2629 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 = -11635.4168324768 -11635.7182004979 -11635.7240646769 Force two-norm initial, final = 170.49558 4.1339956 Force max component initial, final = 156.62907 2.8500838 Final line search alpha, max atom move = 6.2294033e-05 0.00017754321 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87789 | 0.87789 | 0.87789 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039815 | 0.00039815 | 0.00039815 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002436 | | | 0.28 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 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: 350764.0 ave 350764 max 350764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350764 Ave neighs/atom = 133.42107 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.136 | 6.136 | 6.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11635.724 0 -11635.724 -129.46141 Loop time of 2.29e-06 on 1 procs for 0 steps with 2629 atoms 218.3% 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 | | 2.29e-06 | | |100.00 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 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: 350346.0 ave 350346 max 350346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350346 Ave neighs/atom = 133.26208 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.136 | 6.136 | 6.136 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 -11635.724 -11635.724 45.256464 74.123035 8.6089529 -129.46141 -129.46141 -158.20061 -103.72178 -126.46183 2.2244903 1331.4852 Loop time of 2.452e-06 on 1 procs for 0 steps with 2629 atoms 285.5% 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 | | 2.452e-06 | | |100.00 Nlocal: 2629.00 ave 2629 max 2629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282.00 ave 8282 max 8282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175173.0 ave 175173 max 175173 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350346.0 ave 350346 max 350346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350346 Ave neighs/atom = 133.26208 Neighbor list builds = 0 Dangerous builds = 0 2629 -11635.7240646769 eV 2.22449028609489 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23