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 = 3.1701217 3.1701217 3.1701217 Created orthogonal box = (0.0000000 -38.825902 0.0000000) to (5.4908118 38.825902 4.4832290) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4908118 5.1767870 4.4832290 Created 60 atoms using lattice units in orthogonal box = (0.0000000 -38.825902 0.0000000) to (5.4908118 38.825902 4.4832290) create_atoms CPU = 0.001 seconds 60 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4908118 5.1767870 4.4832290 Created 62 atoms using lattice units in orthogonal box = (0.0000000 -38.825902 0.0000000) to (5.4908118 38.825902 4.4832290) create_atoms CPU = 0.000 seconds 62 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 2 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 122 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_692442138123_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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 2 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1263.5176 0 -1263.5176 -1495.4819 140 0 -87941.778 0 -87941.778 -97818802 Loop time of 10.4331 on 1 procs for 140 steps with 122 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1263.51758504321 -87941.7396394078 -87941.7777353586 Force two-norm initial, final = 71.156797 17.405746 Force max component initial, final = 19.941936 3.1076040 Final line search alpha, max atom move = 0.0064860639 0.020156118 Iterations, force evaluations = 140 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 99.85 Neigh | 0.0088332 | 0.0088332 | 0.0088332 | 0.0 | 0.08 Comm | 0.0041359 | 0.0041359 | 0.0041359 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002554 | | | 0.02 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1978.00 ave 1978 max 1978 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: 12792.0 ave 12792 max 12792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12792 Ave neighs/atom = 104.85246 Neighbor list builds = 9 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 2 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140 0 -87941.778 0 -87941.778 -97818802 1911.5208 359 0 -131971.37 0 -131971.37 -11960.64 1497.651 Loop time of 16.1713 on 1 procs for 219 steps with 122 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 = -87941.7777353586 -131971.260676061 -131971.372664647 Force two-norm initial, final = 269969.20 253.60932 Force max component initial, final = 251353.07 96.287757 Final line search alpha, max atom move = 7.2690038e-07 6.9991607e-05 Iterations, force evaluations = 219 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.143 | 16.143 | 16.143 | 0.0 | 99.82 Neigh | 0.0040107 | 0.0040107 | 0.0040107 | 0.0 | 0.02 Comm | 0.0050392 | 0.0050392 | 0.0050392 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01971 | | | 0.12 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2516.00 ave 2516 max 2516 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: 15300.0 ave 15300 max 15300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15300 Ave neighs/atom = 125.40984 Neighbor list builds = 4 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 2 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.540 | 4.540 | 4.540 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -131971.37 0 -131971.37 -11960.64 Loop time of 1.599e-06 on 1 procs for 0 steps with 122 atoms 125.1% 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 | | 1.599e-06 | | |100.00 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2710.00 ave 2710 max 2710 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: 15932.0 ave 15932 max 15932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15932 Ave neighs/atom = 130.59016 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 2 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.540 | 4.540 | 4.540 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 -131971.37 -131971.37 4.7054152 82.374457 3.8638485 -11960.64 -11960.64 7780.9932 7124.2329 -50787.146 1.8672841e-09 401.29553 Loop time of 1.438e-06 on 1 procs for 0 steps with 122 atoms 208.6% 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 | | 1.438e-06 | | |100.00 Nlocal: 122.000 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2710.00 ave 2710 max 2710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7966.00 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15932.0 ave 15932 max 15932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15932 Ave neighs/atom = 130.59016 Neighbor list builds = 0 Dangerous builds = 0 122 -131455.868245833 eV 1.86728408029425e-09 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27