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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -47.417828 0.0000000) to (27.376696 47.417828 6.3364738) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8664348 5.6449795 6.3364738 Created 670 atoms using lattice units in orthogonal box = (0.0000000 -47.417828 0.0000000) to (27.376696 47.417828 6.3364738) create_atoms CPU = 0.001 seconds 670 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8664348 5.6449795 6.3364738 Created 674 atoms using lattice units in orthogonal box = (0.0000000 -47.417828 0.0000000) to (27.376696 47.417828 6.3364738) create_atoms CPU = 0.001 seconds 674 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 1342 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_737567242631_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.096 | 5.096 | 5.096 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5121.1174 0 -5121.1174 51967.382 629 0 -5430.2075 0 -5430.2075 -59289.033 Loop time of 12.0305 on 1 procs for 629 steps with 1342 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 = -5121.11739624889 -5430.20211641674 -5430.20753173396 Force two-norm initial, final = 463.48390 0.21411959 Force max component initial, final = 177.15010 0.048938191 Final line search alpha, max atom move = 1.0000000 0.048938191 Iterations, force evaluations = 629 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.74 | 11.74 | 11.74 | 0.0 | 97.58 Neigh | 0.13326 | 0.13326 | 0.13326 | 0.0 | 1.11 Comm | 0.080029 | 0.080029 | 0.080029 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07735 | | | 0.64 Nlocal: 1342.00 ave 1342 max 1342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6484.00 ave 6484 max 6484 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: 182352.0 ave 182352 max 182352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182352 Ave neighs/atom = 135.88077 Neighbor list builds = 11 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.096 | 5.096 | 5.096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 629 0 -5430.2075 0 -5430.2075 -59289.033 16451.304 654 0 -5445.5879 0 -5445.5879 -15.164213 15781.3 Loop time of 0.279508 on 1 procs for 25 steps with 1342 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 = -5430.20753173394 -5445.58577535163 -5445.58787147018 Force two-norm initial, final = 1086.3772 5.1264023 Force max component initial, final = 721.72705 2.9219895 Final line search alpha, max atom move = 0.00028683588 0.00083813144 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24801 | 0.24801 | 0.24801 | 0.0 | 88.73 Neigh | 0.022296 | 0.022296 | 0.022296 | 0.0 | 7.98 Comm | 0.001701 | 0.001701 | 0.001701 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007503 | | | 2.68 Nlocal: 1342.00 ave 1342 max 1342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6557.00 ave 6557 max 6557 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: 190192.0 ave 190192 max 190192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190192 Ave neighs/atom = 141.72280 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.234 | 5.234 | 5.234 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5445.5879 0 -5445.5879 -15.164213 Loop time of 1.968e-06 on 1 procs for 0 steps with 1342 atoms 152.4% 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 | | 1.968e-06 | | |100.00 Nlocal: 1342.00 ave 1342 max 1342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6553.00 ave 6553 max 6553 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: 190154.0 ave 190154 max 190154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190154 Ave neighs/atom = 141.69449 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.234 | 5.234 | 5.234 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 -5445.5879 -5445.5879 26.771151 92.804579 6.3519392 -15.164213 -15.164213 128.36963 123.51306 -297.37532 2.2105863 3529.6683 Loop time of 2.073e-06 on 1 procs for 0 steps with 1342 atoms 241.2% 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 | | 2.073e-06 | | |100.00 Nlocal: 1342.00 ave 1342 max 1342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6553.00 ave 6553 max 6553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95077.0 ave 95077 max 95077 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190154.0 ave 190154 max 190154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190154 Ave neighs/atom = 141.69449 Neighbor list builds = 0 Dangerous builds = 0 1342 -5445.58787147018 eV 2.21058626419311 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12