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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -41.833550 0.0000000) to (29.580787 41.833550 5.6928251) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5735082 5.4228676 5.6928251 Created 431 atoms using lattice units in orthogonal box = (0.0000000 -41.833550 0.0000000) to (29.580787 41.833550 5.6928251) create_atoms CPU = 0.001 seconds 431 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5735082 5.4228676 5.6928251 Created 439 atoms using lattice units in orthogonal box = (0.0000000 -41.833550 0.0000000) to (29.580787 41.833550 5.6928251) create_atoms CPU = 0.001 seconds 439 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 6 atoms, new total = 864 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/SM_113843830602_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.233 | 7.233 | 7.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2803.3392 0 -2803.3392 18892.576 85 0 -2912.3952 0 -2912.3952 5781.0262 Loop time of 1.18384 on 1 procs for 85 steps with 864 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 = -2803.33924309191 -2912.39307740103 -2912.39515500548 Force two-norm initial, final = 107.46128 0.10733749 Force max component initial, final = 18.766546 0.020536520 Final line search alpha, max atom move = 1.0000000 0.020536520 Iterations, force evaluations = 85 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089825 | 0.0089825 | 0.0089825 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007583 | | | 0.64 Nlocal: 864.000 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5150.00 ave 5150 max 5150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60426.0 ave 60426 max 60426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60426 Ave neighs/atom = 69.937500 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.236 | 7.236 | 7.236 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -2912.3952 0 -2912.3952 5781.0262 14089.393 97 0 -2912.9118 0 -2912.9118 5.997042 14190.928 Loop time of 0.111291 on 1 procs for 12 steps with 864 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 = -2912.39515500548 -2912.91084823594 -2912.91178409434 Force two-norm initial, final = 107.01022 0.37989765 Force max component initial, final = 98.725462 0.087631462 Final line search alpha, max atom move = 0.00040159349 3.5192225e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10304 | 0.10304 | 0.10304 | 0.0 | 92.59 Neigh | 0.0037222 | 0.0037222 | 0.0037222 | 0.0 | 3.34 Comm | 0.00087043 | 0.00087043 | 0.00087043 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003659 | | | 3.29 Nlocal: 864.000 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560.00 ave 5560 max 5560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952.0 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 69.388889 Neighbor list builds = 1 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.867 | 6.867 | 6.867 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2912.9118 0 -2912.9118 5.997042 Loop time of 2.148e-06 on 1 procs for 0 steps with 864 atoms 139.7% 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 | | 2.148e-06 | | |100.00 Nlocal: 864.000 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560.00 ave 5560 max 5560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952.0 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59952 Ave neighs/atom = 69.388889 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.867 | 6.867 | 6.867 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 -2912.9118 -2912.9118 29.473149 84.628651 5.689405 5.997042 5.997042 9.8577189 2.6798099 5.4535973 2.7218772 936.41164 Loop time of 2.728e-06 on 1 procs for 0 steps with 864 atoms 183.3% 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 | | 2.728e-06 | | |100.00 Nlocal: 864.000 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560.00 ave 5560 max 5560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59952.0 ave 59952 max 59952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119904.0 ave 119904 max 119904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119904 Ave neighs/atom = 138.77778 Neighbor list builds = 0 Dangerous builds = 0 864 -2912.91178409434 eV 2.72187715021456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01