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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -53.150834 0.0000000) to (37.583315 53.150834 4.9780317) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9342077 6.0610601 4.9780317 Created 912 atoms using lattice units in orthogonal box = (0.0000000 -53.150834 0.0000000) to (37.583315 53.150834 4.9780317) create_atoms CPU = 0.008 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9342077 6.0610601 4.9780317 Created 916 atoms using lattice units in orthogonal box = (0.0000000 -53.150834 0.0000000) to (37.583315 53.150834 4.9780317) create_atoms CPU = 0.007 seconds 916 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 26 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1824 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_592013496703_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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 6.391 | 6.391 | 6.391 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7775.5599 0 -7775.5599 36865.4 67 0 -8098.2895 0 -8098.2895 5206.9897 Loop time of 5.33922 on 1 procs for 67 steps with 1824 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 = -7775.55985117606 -8098.28232584515 -8098.28945756093 Force two-norm initial, final = 345.00656 0.28628874 Force max component initial, final = 66.327683 0.025867427 Final line search alpha, max atom move = 1.0000000 0.025867427 Iterations, force evaluations = 67 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2271 | 5.2271 | 5.2271 | 0.0 | 97.90 Neigh | 0.053788 | 0.053788 | 0.053788 | 0.0 | 1.01 Comm | 0.032294 | 0.032294 | 0.032294 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.026 | | | 0.49 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11195.0 ave 11195 max 11195 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: 408752.0 ave 408752 max 408752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408752 Ave neighs/atom = 224.09649 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.390 | 6.390 | 6.390 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -8098.2895 0 -8098.2895 5206.9897 19888.079 70 0 -8098.429 0 -8098.429 253.51475 19943.076 Loop time of 0.23465 on 1 procs for 3 steps with 1824 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8098.28945756075 -8098.42365448335 -8098.42897546371 Force two-norm initial, final = 123.79695 5.9757909 Force max component initial, final = 107.65142 5.0504285 Final line search alpha, max atom move = 8.3267963e-05 0.00042053889 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22892 | 0.22892 | 0.22892 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014128 | 0.0014128 | 0.0014128 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004313 | | | 1.84 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11200.0 ave 11200 max 11200 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: 409000.0 ave 409000 max 409000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409000 Ave neighs/atom = 224.23246 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 6.528 | 6.528 | 6.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8098.429 0 -8098.429 253.51475 Loop time of 6.404e-06 on 1 procs for 0 steps with 1824 atoms 203.0% 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 | | 6.404e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11200.0 ave 11200 max 11200 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: 408688.0 ave 408688 max 408688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408688 Ave neighs/atom = 224.06140 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 6.528 | 6.528 | 6.528 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 -8098.429 -8098.429 37.589913 106.5454 4.9795044 253.51475 253.51475 213.41671 406.66899 140.45855 2.322319 613.56819 Loop time of 7.718e-06 on 1 procs for 0 steps with 1824 atoms 259.1% 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 | | 7.718e-06 | | |100.00 Nlocal: 1824.00 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11200.0 ave 11200 max 11200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204344.0 ave 204344 max 204344 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 408688.0 ave 408688 max 408688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408688 Ave neighs/atom = 224.06140 Neighbor list builds = 0 Dangerous builds = 0 1824 -8098.42897546371 eV 2.32231901097707 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06