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 = 3.6584036 3.6584036 3.6584036 Created orthogonal box = (0.0000000 -52.252455 0.0000000) to (36.948065 52.252455 5.1737640) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7957749 4.6105107 5.1737640 Created 814 atoms using lattice units in orthogonal box = (0.0000000 -52.252455 0.0000000) to (36.948065 52.252455 5.1737640) create_atoms CPU = 0.002 seconds 814 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7957749 4.6105107 5.1737640 Created 822 atoms using lattice units in orthogonal box = (0.0000000 -52.252455 0.0000000) to (36.948065 52.252455 5.1737640) create_atoms CPU = 0.002 seconds 822 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 29 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1636 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_143977152728_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.526 | 5.526 | 5.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5069.6042 0 -5069.6042 175950.82 682 0 -6462.4554 0 -6462.4554 -59942.717 Loop time of 15.7407 on 1 procs for 682 steps with 1636 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5069.60422148262 -6462.4489822224 -6462.45537041792 Force two-norm initial, final = 2338.4055 0.24884789 Force max component initial, final = 659.01120 0.038785913 Final line search alpha, max atom move = 0.79637526 0.030888141 Iterations, force evaluations = 682 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.226 | 15.226 | 15.226 | 0.0 | 96.73 Neigh | 0.26617 | 0.26617 | 0.26617 | 0.0 | 1.69 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1171 | | | 0.74 Nlocal: 1636.00 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8367.00 ave 8367 max 8367 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: 221804.0 ave 221804 max 221804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221804 Ave neighs/atom = 135.57702 Neighbor list builds = 18 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 682 0 -6462.4554 0 -6462.4554 -59942.717 19977.218 727 0 -6495.8877 0 -6495.8877 -31.435859 19121.222 Loop time of 0.616661 on 1 procs for 45 steps with 1636 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6462.45537041793 -6495.88704914854 -6495.88768939078 Force two-norm initial, final = 1476.2543 3.5939221 Force max component initial, final = 1326.6247 1.3529954 Final line search alpha, max atom move = 0.00036214759 0.00048998403 Iterations, force evaluations = 45 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59206 | 0.59206 | 0.59206 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035374 | 0.0035374 | 0.0035374 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02106 | | | 3.42 Nlocal: 1636.00 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8358.00 ave 8358 max 8358 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: 221824.0 ave 221824 max 221824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221824 Ave neighs/atom = 135.58924 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.673 | 5.673 | 5.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6495.8877 0 -6495.8877 -31.435859 Loop time of 2.301e-06 on 1 procs for 0 steps with 1636 atoms 173.8% 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 | | 2.301e-06 | | |100.00 Nlocal: 1636.00 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719.00 ave 8719 max 8719 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: 230056.0 ave 230056 max 230056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230056 Ave neighs/atom = 140.62103 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.673 | 5.673 | 5.673 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 -6495.8877 -6495.8877 36.986162 104.53996 4.9453161 -31.435859 -31.435859 -101.52321 -101.14673 108.36237 2.2685641 4840.5714 Loop time of 2.61e-06 on 1 procs for 0 steps with 1636 atoms 306.5% 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 | | 2.61e-06 | | |100.00 Nlocal: 1636.00 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719.00 ave 8719 max 8719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115028.0 ave 115028 max 115028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230056.0 ave 230056 max 230056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230056 Ave neighs/atom = 140.62103 Neighbor list builds = 0 Dangerous builds = 0 1636 -6495.88768939078 eV 2.26856410939635 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17