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 = 4.0709491 4.0709491 4.0709491 Created orthogonal box = (0.0000000 -46.061603 0.0000000) to (19.943496 46.061603 7.0510907) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6478321 5.7571914 7.0510907 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -46.061603 0.0000000) to (19.943496 46.061603 7.0510907) create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6478321 5.7571914 7.0510907 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -46.061603 0.0000000) to (19.943496 46.061603 7.0510907) create_atoms CPU = 0.001 seconds 396 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 31 3 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 767 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_304347095149_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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2528.3323 0 -2528.3323 13212.166 121 0 -2574.2908 0 -2574.2908 3238.1712 Loop time of 4.53629 on 1 procs for 121 steps with 767 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2528.33226781368 -2574.28860809054 -2574.29078347839 Force two-norm initial, final = 38.489447 0.10923622 Force max component initial, final = 6.5876369 0.022895313 Final line search alpha, max atom move = 1.0000000 0.022895313 Iterations, force evaluations = 121 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5039 | 4.5039 | 4.5039 | 0.0 | 99.29 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 0.38 Comm | 0.0065224 | 0.0065224 | 0.0065224 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008541 | | | 0.19 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2861.00 ave 2861 max 2861 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: 41190.0 ave 41190 max 41190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41190 Ave neighs/atom = 53.702738 Neighbor list builds = 5 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -2574.2908 0 -2574.2908 3238.1712 12954.678 123 0 -2574.2995 0 -2574.2995 1967.878 12972.731 Loop time of 0.102058 on 1 procs for 2 steps with 767 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 = -2574.29078347839 -2574.29899357706 -2574.29948338365 Force two-norm initial, final = 16.632210 0.14064329 Force max component initial, final = 12.964713 0.060459654 Final line search alpha, max atom move = 0.00061436052 3.7144024e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1014 | 0.1014 | 0.1014 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000543 | | | 0.53 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2861.00 ave 2861 max 2861 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: 41188.0 ave 41188 max 41188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41188 Ave neighs/atom = 53.700130 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.643 | 4.643 | 4.643 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2574.2995 0 -2574.2995 1967.878 Loop time of 1.547e-06 on 1 procs for 0 steps with 767 atoms 129.3% 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 | | 1.547e-06 | | |100.00 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2861.00 ave 2861 max 2861 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: 41182.0 ave 41182 max 41182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41182 Ave neighs/atom = 53.692308 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.643 | 4.643 | 4.643 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 -2574.2995 -2574.2995 19.949681 92.123205 7.0587279 1967.878 1967.878 7.4692886 5889.81 6.354816 2.5450453 726.29702 Loop time of 1.547e-06 on 1 procs for 0 steps with 767 atoms 129.3% 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 | | 1.547e-06 | | |100.00 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2861.00 ave 2861 max 2861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20591.0 ave 20591 max 20591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41182.0 ave 41182 max 41182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41182 Ave neighs/atom = 53.692308 Neighbor list builds = 0 Dangerous builds = 0 767 -2574.29948338365 eV 2.54504534121419 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04