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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0.0000000 -42.084910 0.0000000) to (34.359863 42.084910 6.9654732) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2361475 4.0352667 4.6436488 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.084910 0.0000000) to (34.359863 42.084910 6.9654732) create_atoms CPU = 0.001 seconds 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2361475 4.0352667 4.6436488 Created 878 atoms using lattice units in orthogonal box = (0.0000000 -42.084910 0.0000000) to (34.359863 42.084910 6.9654732) create_atoms CPU = 0.001 seconds 878 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 ghost atom cutoff = 8 binsize = 4, bins = 9 22 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1732 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6847.2975 0 -6847.2975 17364.711 118 0 -6950.5524 0 -6950.5524 -6556.5382 Loop time of 2.93227 on 1 procs for 118 steps with 1732 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 = -6847.29747505534 -6950.54615823305 -6950.55239467345 Force two-norm initial, final = 204.82414 0.22208626 Force max component initial, final = 61.766478 0.031629607 Final line search alpha, max atom move = 1.0000000 0.031629607 Iterations, force evaluations = 118 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8818 | 2.8818 | 2.8818 | 0.0 | 98.28 Neigh | 0.017353 | 0.017353 | 0.017353 | 0.0 | 0.59 Comm | 0.016563 | 0.016563 | 0.016563 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01651 | | | 0.56 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7914.00 ave 7914 max 7914 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: 292616.0 ave 292616 max 292616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292616 Ave neighs/atom = 168.94688 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 ghost atom cutoff = 8 binsize = 4, bins = 9 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.588 | 5.588 | 5.588 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -6950.5524 0 -6950.5524 -6556.5382 20144.591 121 0 -6950.6307 0 -6950.6307 -2372.0454 20097.929 Loop time of 0.0785147 on 1 procs for 3 steps with 1732 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 = -6950.55239467344 -6950.63003642978 -6950.63071250657 Force two-norm initial, final = 88.981989 0.28564084 Force max component initial, final = 75.021511 0.035758046 Final line search alpha, max atom move = 0.00021038512 7.5229609e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07646 | 0.07646 | 0.07646 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038106 | 0.00038106 | 0.00038106 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001673 | | | 2.13 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298.00 ave 8298 max 8298 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: 292232.0 ave 292232 max 292232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292232 Ave neighs/atom = 168.72517 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 ghost atom cutoff = 8 binsize = 4, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.726 | 5.726 | 5.726 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6950.6307 0 -6950.6307 -2372.0454 Loop time of 1.848e-06 on 1 procs for 0 steps with 1732 atoms 108.2% 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 | | 1.848e-06 | | |100.00 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298.00 ave 8298 max 8298 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: 292460.0 ave 292460 max 292460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292460 Ave neighs/atom = 168.85681 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 ghost atom cutoff = 8 binsize = 4, bins = 9 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.726 | 5.726 | 5.726 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 -6950.6307 -6950.6307 34.337698 84.16982 6.9538246 -2372.0454 -2372.0454 -0.59648863 -7113.4367 -2.1029957 2.2904713 1503.5946 Loop time of 1.893e-06 on 1 procs for 0 steps with 1732 atoms 211.3% 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 | | 1.893e-06 | | |100.00 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298.00 ave 8298 max 8298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146230.0 ave 146230 max 146230 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292460.0 ave 292460 max 292460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292460 Ave neighs/atom = 168.85681 Neighbor list builds = 0 Dangerous builds = 0 1732 -6950.63071250657 eV 2.29047125883694 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03