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 = 3.6200001 3.6200001 3.6200001 Created orthogonal box = (0.0000000 -63.945571 0.0000000) to (36.916903 63.945571 6.2700241) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6795235 5.7383802 6.2700241 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -63.945571 0.0000000) to (36.916903 63.945571 6.2700241) create_atoms CPU = 0.003 seconds 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6795235 5.7383802 6.2700241 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -63.945571 0.0000000) to (36.916903 63.945571 6.2700241) create_atoms CPU = 0.003 seconds 1249 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 = 10 33 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 2481 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 = 10 33 2 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) = 6.516 | 6.516 | 6.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8720.8028 0 -8720.8028 1408.9908 29 0 -8759.7899 0 -8759.7899 -2034.5974 Loop time of 1.18131 on 1 procs for 29 steps with 2481 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 = -8720.80281215075 -8759.78296691366 -8759.78989089217 Force two-norm initial, final = 36.397393 0.29310169 Force max component initial, final = 6.1770000 0.073912752 Final line search alpha, max atom move = 0.66742844 0.049331473 Iterations, force evaluations = 29 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 96.72 Neigh | 0.02444 | 0.02444 | 0.02444 | 0.0 | 2.07 Comm | 0.0070283 | 0.0070283 | 0.0070283 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007331 | | | 0.62 Nlocal: 2481.00 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622.0 ave 10622 max 10622 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: 432284.0 ave 432284 max 432284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432284 Ave neighs/atom = 174.23781 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 33 2 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.516 | 6.516 | 6.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -8759.7899 0 -8759.7899 -2034.5974 29602.946 31 0 -8759.8306 0 -8759.8306 117.83046 29555.664 Loop time of 0.0821987 on 1 procs for 2 steps with 2481 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 = -8759.78989089237 -8759.8299430896 -8759.83064712861 Force two-norm initial, final = 67.383096 0.32662036 Force max component initial, final = 56.778885 0.10837956 Final line search alpha, max atom move = 0.00020682912 2.2416050e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080495 | 0.080495 | 0.080495 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030913 | 0.00030913 | 0.00030913 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001395 | | | 1.70 Nlocal: 2481.00 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632.0 ave 10632 max 10632 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: 432566.0 ave 432566 max 432566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432566 Ave neighs/atom = 174.35147 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 = 10 33 2 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) = 6.655 | 6.655 | 6.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8759.8306 0 -8759.8306 117.83046 Loop time of 1.787e-06 on 1 procs for 0 steps with 2481 atoms 111.9% 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 | | 1.787e-06 | | |100.00 Nlocal: 2481.00 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655.0 ave 10655 max 10655 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: 432604.0 ave 432604 max 432604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432604 Ave neighs/atom = 174.36679 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 = 10 33 2 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) = 6.655 | 6.655 | 6.655 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 -8759.8306 -8759.8306 36.900068 127.89114 6.2628656 117.83046 117.83046 -5.8724446 364.95462 -5.5907997 2.3336435 975.64934 Loop time of 1.985e-06 on 1 procs for 0 steps with 2481 atoms 201.5% 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 | | 1.985e-06 | | |100.00 Nlocal: 2481.00 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655.0 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216302.0 ave 216302 max 216302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 432604.0 ave 432604 max 432604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 432604 Ave neighs/atom = 174.36679 Neighbor list builds = 0 Dangerous builds = 0 2481 -8759.83064712861 eV 2.33364345262903 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01