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 = 3.6583664 3.6583664 3.6583664 Created orthogonal box = (0.0000000 -36.583664 0.0000000) to (3.6583664 36.583664 3.6583664) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6583664 3.6583664 3.6583664 Created 40 atoms using lattice units in orthogonal box = (0.0000000 -36.583664 0.0000000) to (3.6583664 36.583664 3.6583664) create_atoms CPU = 0.002 seconds 40 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6583664 3.6583664 3.6583664 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -36.583664 0.0000000) to (3.6583664 36.583664 3.6583664) create_atoms CPU = 0.001 seconds 42 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 = 2 21 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 1 atoms, new total = 81 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_807997826449_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 = 2 21 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) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -162.04315 0 -162.04315 361344.53 53 0 -322.59673 0 -322.59673 14124.524 Loop time of 0.149696 on 1 procs for 53 steps with 81 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 = -162.043146750457 -322.596500150626 -322.596733816756 Force two-norm initial, final = 968.61226 0.038154692 Force max component initial, final = 686.60266 0.0096190995 Final line search alpha, max atom move = 1.0000000 0.0096190995 Iterations, force evaluations = 53 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14276 | 0.14276 | 0.14276 | 0.0 | 95.36 Neigh | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.95 Comm | 0.0038589 | 0.0038589 | 0.0038589 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001655 | | | 1.11 Nlocal: 81.0000 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2059.00 ave 2059 max 2059 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: 10952.0 ave 10952 max 10952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10952 Ave neighs/atom = 135.20988 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 21 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -322.59673 0 -322.59673 14124.524 979.24551 327 0 -331.54444 0 -331.54444 839.02965 950.59714 Loop time of 0.546107 on 1 procs for 274 steps with 81 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 = -322.596733816756 -331.54415629543 -331.544444792707 Force two-norm initial, final = 15.131154 1.0469987 Force max component initial, final = 10.515177 0.63045995 Final line search alpha, max atom move = 0.0024197100 0.0015255303 Iterations, force evaluations = 274 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47614 | 0.47614 | 0.47614 | 0.0 | 87.19 Neigh | 0.022361 | 0.022361 | 0.022361 | 0.0 | 4.09 Comm | 0.01328 | 0.01328 | 0.01328 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03433 | | | 6.29 Nlocal: 81.0000 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2036.00 ave 2036 max 2036 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: 11092.0 ave 11092 max 11092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11092 Ave neighs/atom = 136.93827 Neighbor list builds = 14 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 = 2 16 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) = 4.530 | 4.530 | 4.530 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -331.54444 0 -331.54444 839.02965 Loop time of 6.194e-06 on 1 procs for 0 steps with 81 atoms 161.4% 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 | | 6.194e-06 | | |100.00 Nlocal: 81.0000 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2069.00 ave 2069 max 2069 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: 11132.0 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11132 Ave neighs/atom = 137.43210 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 = 2 16 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) = 4.530 | 4.530 | 4.530 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 -331.54444 -331.54444 4.0362254 58.369832 4.0348988 839.02965 839.02965 574.1449 847.70082 1095.2432 2.3616263 184.9314 Loop time of 6.646e-06 on 1 procs for 0 steps with 81 atoms 210.7% 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 | | 6.646e-06 | | |100.00 Nlocal: 81.0000 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2069.00 ave 2069 max 2069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5566.00 ave 5566 max 5566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11132.0 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11132 Ave neighs/atom = 137.43210 Neighbor list builds = 0 Dangerous builds = 0 81 -331.544444792707 eV 2.36162633171557 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01