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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -40.851769 0.0000000) to (28.883703 40.851769 5.7198254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0971240 6.4074861 5.7198254 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -40.851769 0.0000000) to (28.883703 40.851769 5.7198254) create_atoms CPU = 0.001 seconds 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0971240 6.4074861 5.7198254 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -40.851769 0.0000000) to (28.883703 40.851769 5.7198254) create_atoms CPU = 0.001 seconds 410 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 ghost atom cutoff = 10 binsize = 5, bins = 6 17 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 804 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_722733117926_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.376 | 5.376 | 5.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2641.3806 0 -2641.3806 -9.3638386 47 0 -2654.0976 0 -2654.0976 -5007.6427 Loop time of 0.956346 on 1 procs for 47 steps with 804 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2641.38063115403 -2654.09553768484 -2654.0975656599 Force two-norm initial, final = 17.224132 0.10840483 Force max component initial, final = 4.6079217 0.023255227 Final line search alpha, max atom move = 1.0000000 0.023255227 Iterations, force evaluations = 47 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94794 | 0.94794 | 0.94794 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047297 | 0.0047297 | 0.0047297 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003676 | | | 0.38 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6756.00 ave 6756 max 6756 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: 196904.0 ave 196904 max 196904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196904 Ave neighs/atom = 244.90547 Neighbor list builds = 0 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 ghost atom cutoff = 10 binsize = 5, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -2654.0976 0 -2654.0976 -5007.6427 13498.22 51 0 -2654.2417 0 -2654.2417 140.85504 13419.329 Loop time of 0.0674985 on 1 procs for 4 steps with 804 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 = -2654.09756565989 -2654.23919876669 -2654.24168549185 Force two-norm initial, final = 68.670957 3.1003304 Force max component initial, final = 53.976313 3.0156759 Final line search alpha, max atom move = 0.00012262338 0.00036979237 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066051 | 0.066051 | 0.066051 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029009 | 0.00029009 | 0.00029009 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001157 | | | 1.71 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6810.00 ave 6810 max 6810 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: 196444.0 ave 196444 max 196444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196444 Ave neighs/atom = 244.33333 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 ghost atom cutoff = 10 binsize = 5, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2654.2417 0 -2654.2417 140.85504 Loop time of 1.723e-06 on 1 procs for 0 steps with 804 atoms 116.1% 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 | | 1.723e-06 | | |100.00 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819.00 ave 6819 max 6819 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: 196772.0 ave 196772 max 196772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196772 Ave neighs/atom = 244.74129 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 ghost atom cutoff = 10 binsize = 5, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.514 | 5.514 | 5.514 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 -2654.2417 -2654.2417 28.817993 81.703537 5.6993616 140.85504 140.85504 359.23206 146.51491 -83.181843 2.6314397 679.75972 Loop time of 1.58e-06 on 1 procs for 0 steps with 804 atoms 126.6% 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 | | 1.58e-06 | | |100.00 Nlocal: 804.000 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819.00 ave 6819 max 6819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98386.0 ave 98386 max 98386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196772.0 ave 196772 max 196772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196772 Ave neighs/atom = 244.74129 Neighbor list builds = 0 Dangerous builds = 0 804 -2654.24168549185 eV 2.63143970051371 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01