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 = 4.0496966 4.0496966 4.0496966 Created orthogonal box = (0.0000000 -63.774685 0.0000000) to (39.053859 63.774685 9.9196902) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2990096 6.1717437 6.6131268 Created 1485 atoms using lattice units in orthogonal box = (0.0000000 -63.774685 0.0000000) to (39.053859 63.774685 9.9196902) create_atoms CPU = 0.006 seconds 1485 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2990096 6.1717437 6.6131268 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -63.774685 0.0000000) to (39.053859 63.774685 9.9196902) create_atoms CPU = 0.006 seconds 1491 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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 11 34 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 7.600044 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2976 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_284963179498_005#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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600044 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) = 6.462 | 6.462 | 6.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9526.303 0 -9526.303 28193.973 51 0 -10010.224 0 -10010.224 3236.0313 Loop time of 2.8501 on 1 procs for 51 steps with 2976 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 = -9526.30297737873 -10010.2155314318 -10010.2239202057 Force two-norm initial, final = 591.57099 0.21807347 Force max component initial, final = 197.42718 0.034184803 Final line search alpha, max atom move = 1.0000000 0.034184803 Iterations, force evaluations = 51 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6994 | 2.6994 | 2.6994 | 0.0 | 94.71 Neigh | 0.10539 | 0.10539 | 0.10539 | 0.0 | 3.70 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02679 | | | 0.94 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8979.00 ave 8979 max 8979 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: 383052.0 ave 383052 max 383052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383052 Ave neighs/atom = 128.71371 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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600044 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.081 | 6.081 | 6.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -10010.224 0 -10010.224 3236.0313 49412.905 57 0 -10010.688 0 -10010.688 -162.6878 49647.989 Loop time of 0.271982 on 1 procs for 6 steps with 2976 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10010.2239202057 -10010.68358513 -10010.6881495859 Force two-norm initial, final = 195.95647 12.910603 Force max component initial, final = 171.02667 10.659009 Final line search alpha, max atom move = 5.2911070e-05 0.00056397955 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2628 | 0.2628 | 0.2628 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016066 | 0.0016066 | 0.0016066 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007574 | | | 2.78 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8979.00 ave 8979 max 8979 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: 383568.0 ave 383568 max 383568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383568 Ave neighs/atom = 128.88710 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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600044 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) = 6.218 | 6.218 | 6.218 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10010.688 0 -10010.688 -162.6878 Loop time of 7.047e-06 on 1 procs for 0 steps with 2976 atoms 198.7% 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 | | 7.047e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8934.00 ave 8934 max 8934 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: 381036.0 ave 381036 max 381036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381036 Ave neighs/atom = 128.03629 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 = 7.600044 ghost atom cutoff = 7.600044 binsize = 3.800022, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600044 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) = 6.218 | 6.218 | 6.218 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 -10010.688 -10010.688 39.082938 128.23555 9.9061754 -162.6878 -162.6878 -222.07331 77.51519 -343.50528 2.6257306 1346.7052 Loop time of 6.816e-06 on 1 procs for 0 steps with 2976 atoms 278.8% 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 | | 6.816e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8934.00 ave 8934 max 8934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190518.0 ave 190518 max 190518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381036.0 ave 381036 max 381036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381036 Ave neighs/atom = 128.03629 Neighbor list builds = 0 Dangerous builds = 0 2976 -10010.6881495859 eV 2.62573060406357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04