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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -45.490438 0.0000000) to (27.857090 45.490438 7.0757080) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4930790 4.4023004 4.7171386 Created 739 atoms using lattice units in orthogonal box = (0.0000000 -45.490438 0.0000000) to (27.857090 45.490438 7.0757080) create_atoms CPU = 0.002 seconds 739 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4930790 4.4023004 4.7171386 Created 745 atoms using lattice units in orthogonal box = (0.0000000 -45.490438 0.0000000) to (27.857090 45.490438 7.0757080) create_atoms CPU = 0.001 seconds 745 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 35 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 1484 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_608695023236_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.383 | 5.383 | 5.383 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6012.5023 0 -6012.5023 28794.291 87 0 -6170.0722 0 -6170.0722 515.05021 Loop time of 17.2751 on 1 procs for 87 steps with 1484 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 = -6012.5022919735 -6170.06724788299 -6170.07219555481 Force two-norm initial, final = 158.14334 0.28519351 Force max component initial, final = 24.108298 0.044843454 Final line search alpha, max atom move = 1.0000000 0.044843454 Iterations, force evaluations = 87 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.222 | 17.222 | 17.222 | 0.0 | 99.69 Neigh | 0.027829 | 0.027829 | 0.027829 | 0.0 | 0.16 Comm | 0.010438 | 0.010438 | 0.010438 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01488 | | | 0.09 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4255.00 ave 4255 max 4255 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: 85282.0 ave 85282 max 85282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85282 Ave neighs/atom = 57.467655 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.383 | 5.383 | 5.383 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -6170.0722 0 -6170.0722 515.05021 17933.116 92 0 -6170.3028 0 -6170.3028 -10.629817 17938.176 Loop time of 0.851037 on 1 procs for 5 steps with 1484 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6170.07219555483 -6170.30280455316 -6170.30283842074 Force two-norm initial, final = 98.518164 0.72680478 Force max component initial, final = 85.755257 0.38022253 Final line search alpha, max atom move = 0.0013990416 0.00053194713 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84868 | 0.84868 | 0.84868 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031991 | 0.00031991 | 0.00031991 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002035 | | | 0.24 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4246.00 ave 4246 max 4246 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: 85386.0 ave 85386 max 85386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85386 Ave neighs/atom = 57.537736 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6170.3028 0 -6170.3028 -10.629817 Loop time of 2.601e-06 on 1 procs for 0 steps with 1484 atoms 153.8% 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 | | 2.601e-06 | | |100.00 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252.00 ave 4252 max 4252 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: 85364.0 ave 85364 max 85364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85364 Ave neighs/atom = 57.522911 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.521 | 5.521 | 5.521 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 -6170.3028 -6170.3028 27.804509 91.339594 7.0632401 -10.629817 -10.629817 11.911567 -9.9006826 -33.900336 2.2715914 946.31841 Loop time of 2.684e-06 on 1 procs for 0 steps with 1484 atoms 260.8% 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 | | 2.684e-06 | | |100.00 Nlocal: 1484.00 ave 1484 max 1484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252.00 ave 4252 max 4252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42682.0 ave 42682 max 42682 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85364.0 ave 85364 max 85364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85364 Ave neighs/atom = 57.522911 Neighbor list builds = 0 Dangerous builds = 0 1484 -6170.30283842074 eV 2.27159136677976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18