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 = 3.1435003 3.1435003 3.1435003 Created orthogonal box = (0.0000000 -53.716156 0.0000000) to (26.858078 53.716156 3.1435003) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0471077 4.0471077 3.1435003 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -53.716156 0.0000000) to (26.858078 53.716156 3.1435003) create_atoms CPU = 0.001 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0471077 4.0471077 3.1435003 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -53.716156 0.0000000) to (26.858078 53.716156 3.1435003) create_atoms CPU = 0.000 seconds 293 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 22 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 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 585 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_534363225491_004#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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 4.958 | 4.958 | 4.958 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3458.5713 0 -3458.5713 126563.72 77 0 -3887.9912 0 -3887.9912 20639.637 Loop time of 1.07102 on 1 procs for 77 steps with 585 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3458.57132363637 -3887.98748981357 -3887.99118916298 Force two-norm initial, final = 976.12896 0.38047889 Force max component initial, final = 442.50722 0.091147439 Final line search alpha, max atom move = 0.80195204 0.073095875 Iterations, force evaluations = 77 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 97.58 Neigh | 0.0087723 | 0.0087723 | 0.0087723 | 0.0 | 0.82 Comm | 0.011306 | 0.011306 | 0.011306 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00582 | | | 0.54 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482.00 ave 8482 max 8482 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: 162050.0 ave 162050 max 162050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162050 Ave neighs/atom = 277.00855 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.958 | 4.958 | 4.958 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -3887.9912 0 -3887.9912 20639.637 9070.3357 235 0 -3902.7335 0 -3902.7335 -940.07693 9120.1142 Loop time of 2.86809 on 1 procs for 158 steps with 585 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3887.99118916296 -3902.7299021103 -3902.73353199144 Force two-norm initial, final = 317.59409 11.799419 Force max component initial, final = 222.41019 8.8545425 Final line search alpha, max atom move = 0.00011525819 0.0010205586 Iterations, force evaluations = 158 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6839 | 2.6839 | 2.6839 | 0.0 | 93.58 Neigh | 0.048011 | 0.048011 | 0.048011 | 0.0 | 1.67 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1103 | | | 3.85 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8372.00 ave 8372 max 8372 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: 156822.0 ave 156822 max 156822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156822 Ave neighs/atom = 268.07179 Neighbor list builds = 3 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3902.7335 0 -3902.7335 -940.07693 Loop time of 3.562e-06 on 1 procs for 0 steps with 585 atoms 140.4% 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 | | 3.562e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8328.00 ave 8328 max 8328 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: 160222.0 ave 160222 max 160222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160222 Ave neighs/atom = 273.88376 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 5.095 | 5.095 | 5.095 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 -3902.7335 -3902.7335 27.749874 111.08915 2.9584732 -940.07693 -940.07693 -1607.1717 -605.05361 -608.00545 2.5791496 789.47133 Loop time of 3.206e-06 on 1 procs for 0 steps with 585 atoms 156.0% 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 | | 3.206e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8328.00 ave 8328 max 8328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80111.0 ave 80111 max 80111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160222.0 ave 160222 max 160222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160222 Ave neighs/atom = 273.88376 Neighbor list builds = 0 Dangerous builds = 0 585 -3902.73353199144 eV 2.57914955379669 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04