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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -57.419014 0.0000000) to (33.149230 57.419014 4.9600000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4528816 4.5704398 4.9600000 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.419014 0.0000000) to (33.149230 57.419014 4.9600000) create_atoms CPU = 0.002 seconds 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4528816 4.5704398 4.9600000 Created 806 atoms using lattice units in orthogonal box = (0.0000000 -57.419014 0.0000000) to (33.149230 57.419014 4.9600000) create_atoms CPU = 0.001 seconds 806 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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1600 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_179158257180_001#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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.116 | 5.116 | 5.116 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6803.3305 0 -6803.3305 6371.9037 34 0 -6841.5261 0 -6841.5261 -3899.0452 Loop time of 2.47945 on 1 procs for 34 steps with 1600 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6803.33051269303 -6841.5208621202 -6841.52607811005 Force two-norm initial, final = 51.840631 0.21563762 Force max component initial, final = 11.486042 0.049241195 Final line search alpha, max atom move = 1.0000000 0.049241195 Iterations, force evaluations = 34 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4589 | 2.4589 | 2.4589 | 0.0 | 99.17 Neigh | 0.0091043 | 0.0091043 | 0.0091043 | 0.0 | 0.37 Comm | 0.0056151 | 0.0056151 | 0.0056151 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005816 | | | 0.23 Nlocal: 1600.00 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804.00 ave 6804 max 6804 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: 103056.0 ave 103056 max 103056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103056 Ave neighs/atom = 64.410000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -6841.5261 0 -6841.5261 -3899.0452 18881.689 36 0 -6841.5336 0 -6841.5336 -3096.8086 18872.807 Loop time of 0.206396 on 1 procs for 2 steps with 1600 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 = -6841.52607811006 -6841.53300320132 -6841.53362720777 Force two-norm initial, final = 22.215357 0.22191825 Force max component initial, final = 22.207342 0.048803193 Final line search alpha, max atom move = 0.00014790145 7.2180632e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20478 | 0.20478 | 0.20478 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027279 | 0.00027279 | 0.00027279 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001347 | | | 0.65 Nlocal: 1600.00 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802.00 ave 6802 max 6802 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: 103056.0 ave 103056 max 103056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103056 Ave neighs/atom = 64.410000 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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.254 | 5.254 | 5.254 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6841.5336 0 -6841.5336 -3096.8086 Loop time of 2.071e-06 on 1 procs for 0 steps with 1600 atoms 193.1% 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 | | 2.071e-06 | | |100.00 Nlocal: 1600.00 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802.00 ave 6802 max 6802 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: 103072.0 ave 103072 max 103072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103072 Ave neighs/atom = 64.420000 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 ghost atom cutoff = 6 binsize = 3, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.254 | 5.254 | 5.254 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 -6841.5336 -6841.5336 33.126906 114.83803 4.9610077 -3096.8086 -3096.8086 -2.706001 -9284.1555 -3.5641557 2.3424994 748.12897 Loop time of 4.143e-06 on 1 procs for 0 steps with 1600 atoms 217.2% 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 | | 4.143e-06 | | |100.00 Nlocal: 1600.00 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802.00 ave 6802 max 6802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51536.0 ave 51536 max 51536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103072.0 ave 103072 max 103072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103072 Ave neighs/atom = 64.420000 Neighbor list builds = 0 Dangerous builds = 0 1600 -6841.53362720777 eV 2.34249938744575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03