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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -48.395519 0.0000000) to (13.170634 48.395519 8.6222038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6445574 5.3768888 5.7481359 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -48.395519 0.0000000) to (13.170634 48.395519 8.6222038) create_atoms CPU = 0.001 seconds 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6445574 5.3768888 5.7481359 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -48.395519 0.0000000) to (13.170634 48.395519 8.6222038) create_atoms CPU = 0.001 seconds 507 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 4 23 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 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 992 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_266134052596_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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.539 | 5.539 | 5.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4381.9674 0 -4381.9674 -2562.8189 63 0 -4396.3459 0 -4396.3459 -18478.905 Loop time of 1.5796 on 1 procs for 63 steps with 992 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 = -4381.96743618792 -4396.34244049638 -4396.34587323946 Force two-norm initial, final = 9.4151544 0.18889908 Force max component initial, final = 1.8664331 0.035038609 Final line search alpha, max atom move = 1.0000000 0.035038609 Iterations, force evaluations = 63 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5515 | 1.5515 | 1.5515 | 0.0 | 98.22 Neigh | 0.014561 | 0.014561 | 0.014561 | 0.0 | 0.92 Comm | 0.0078495 | 0.0078495 | 0.0078495 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005679 | | | 0.36 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411.00 ave 7411 max 7411 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: 243694.0 ave 243694 max 243694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243694 Ave neighs/atom = 245.65927 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.539 | 5.539 | 5.539 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4396.3459 0 -4396.3459 -18478.905 10991.58 68 0 -4396.6929 0 -4396.6929 -6309.6394 10914.66 Loop time of 0.109752 on 1 procs for 5 steps with 992 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 = -4396.34587323947 -4396.69289272664 -4396.69291334363 Force two-norm initial, final = 139.24846 0.26808423 Force max component initial, final = 100.47869 0.074045878 Final line search alpha, max atom move = 0.0020010690 0.00014817091 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10753 | 0.10753 | 0.10753 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042028 | 0.00042028 | 0.00042028 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001801 | | | 1.64 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378.00 ave 7378 max 7378 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: 244052.0 ave 244052 max 244052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244052 Ave neighs/atom = 246.02016 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.677 | 5.677 | 5.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4396.6929 0 -4396.6929 -6309.6394 Loop time of 1.748e-06 on 1 procs for 0 steps with 992 atoms 114.4% 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 | | 1.748e-06 | | |100.00 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7402.00 ave 7402 max 7402 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: 244250.0 ave 244250 max 244250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244250 Ave neighs/atom = 246.21976 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.677 | 5.677 | 5.677 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 -4396.6929 -4396.6929 13.126423 96.791038 8.590702 -6309.6394 -6309.6394 -10.832801 -18926.064 7.9784885 2.2720964 395.20513 Loop time of 1.914e-06 on 1 procs for 0 steps with 992 atoms 156.7% 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 | | 1.914e-06 | | |100.00 Nlocal: 992.000 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7402.00 ave 7402 max 7402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122125.0 ave 122125 max 122125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244250.0 ave 244250 max 244250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244250 Ave neighs/atom = 246.21976 Neighbor list builds = 0 Dangerous builds = 0 992 -4396.69291334363 eV 2.27209637593755 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02