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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -52.742100 0.0000000) to (26.371050 52.742100 2.8603420) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0332194 4.0332194 2.8603420 Created 340 atoms using lattice units in orthogonal box = (0.0000000 -52.742100 0.0000000) to (26.371050 52.742100 2.8603420) create_atoms CPU = 0.002 seconds 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0332194 4.0332194 2.8603420 Created 341 atoms using lattice units in orthogonal box = (0.0000000 -52.742100 0.0000000) to (26.371050 52.742100 2.8603420) 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 677 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.937 | 4.937 | 4.937 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2501.6078 0 -2501.6078 103844.73 219 0 -2923.9225 0 -2923.9225 10443.312 Loop time of 5.40178 on 1 procs for 219 steps with 677 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 = -2501.60776973055 -2923.91986815901 -2923.92254121031 Force two-norm initial, final = 1684.7777 0.23911457 Force max component initial, final = 824.89051 0.085922613 Final line search alpha, max atom move = 0.93472752 0.080314231 Iterations, force evaluations = 219 409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2517 | 5.2517 | 5.2517 | 0.0 | 97.22 Neigh | 0.042039 | 0.042039 | 0.042039 | 0.0 | 0.78 Comm | 0.063999 | 0.063999 | 0.063999 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.044 | | | 0.81 Nlocal: 677.000 ave 677 max 677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811.00 ave 6811 max 6811 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: 113118.0 ave 113118 max 113118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113118 Ave neighs/atom = 167.08715 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.938 | 4.938 | 4.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -2923.9225 0 -2923.9225 10443.312 7956.6967 397 0 -2965.3213 0 -2965.3213 516.26483 7936.1733 Loop time of 2.9495 on 1 procs for 178 steps with 677 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 = -2923.92254121031 -2965.31931084649 -2965.32128615673 Force two-norm initial, final = 603.87852 6.8268578 Force max component initial, final = 447.46858 3.3725139 Final line search alpha, max atom move = 0.00017033758 0.00057446586 Iterations, force evaluations = 178 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6953 | 2.6953 | 2.6953 | 0.0 | 91.38 Neigh | 0.10841 | 0.10841 | 0.10841 | 0.0 | 3.68 Comm | 0.036296 | 0.036296 | 0.036296 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1095 | | | 3.71 Nlocal: 677.000 ave 677 max 677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933.00 ave 7933 max 7933 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: 107590.0 ave 107590 max 107590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107590 Ave neighs/atom = 158.92171 Neighbor list builds = 7 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 7 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.089 | 5.089 | 5.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2965.3213 0 -2965.3213 516.26483 Loop time of 6.756e-06 on 1 procs for 0 steps with 677 atoms 192.4% 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 | | 6.756e-06 | | |100.00 Nlocal: 677.000 ave 677 max 677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933.00 ave 7933 max 7933 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: 107632.0 ave 107632 max 107632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107632 Ave neighs/atom = 158.98375 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 7 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.089 | 5.089 | 5.089 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 -2965.3213 -2965.3213 26.697574 112.89546 2.6330729 516.26483 516.26483 458.2124 463.82699 626.7551 2.4226668 2213.6148 Loop time of 6.956e-06 on 1 procs for 0 steps with 677 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: 677.000 ave 677 max 677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7933.00 ave 7933 max 7933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53816.0 ave 53816 max 53816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107632.0 ave 107632 max 107632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107632 Ave neighs/atom = 158.98375 Neighbor list builds = 0 Dangerous builds = 0 677 -2965.32128615674 eV 2.42266680601829 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08