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 -71.103362 0.0000000) to (41.051545 71.103362 6.9722583) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3156224 6.3810710 6.9722583 Created 1246 atoms using lattice units in orthogonal box = (0.0000000 -71.103362 0.0000000) to (41.051545 71.103362 6.9722583) create_atoms CPU = 0.008 seconds 1246 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3156224 6.3810710 6.9722583 Created 1250 atoms using lattice units in orthogonal box = (0.0000000 -71.103362 0.0000000) to (41.051545 71.103362 6.9722583) create_atoms CPU = 0.007 seconds 1250 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 = 11 35 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 0 atoms, new total = 2496 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 = 11 35 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) = 8.223 | 8.223 | 8.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8278.2924 0 -8278.2924 10598.442 39 0 -8418.8956 0 -8418.8956 4207.4937 Loop time of 3.00974 on 1 procs for 39 steps with 2496 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 = -8278.29238887331 -8418.88790581596 -8418.89561778935 Force two-norm initial, final = 132.94973 0.20625432 Force max component initial, final = 29.470672 0.039458491 Final line search alpha, max atom move = 1.0000000 0.039458491 Iterations, force evaluations = 39 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9716 | 2.9716 | 2.9716 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019445 | 0.019445 | 0.019445 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01873 | | | 0.62 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10506.0 ave 10506 max 10506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174904.0 ave 174904 max 174904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174904 Ave neighs/atom = 70.073718 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.223 | 8.223 | 8.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -8418.8956 0 -8418.8956 4207.4937 40702.69 46 0 -8419.4895 0 -8419.4895 -84.058011 40924.672 Loop time of 0.373394 on 1 procs for 7 steps with 2496 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 = -8418.89561778936 -8419.48877212145 -8419.48948027143 Force two-norm initial, final = 215.78648 4.7388892 Force max component initial, final = 192.80606 3.5518001 Final line search alpha, max atom move = 0.00013104433 0.00046544325 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36323 | 0.36323 | 0.36323 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020825 | 0.0020825 | 0.0020825 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008084 | | | 2.17 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10506.0 ave 10506 max 10506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173918.0 ave 173918 max 173918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173918 Ave neighs/atom = 69.678686 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 11 35 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) = 7.854 | 7.854 | 7.854 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8419.4895 0 -8419.4895 -84.058011 Loop time of 6.314e-06 on 1 procs for 0 steps with 2496 atoms 190.1% 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 | | 6.314e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10506.0 ave 10506 max 10506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173839.0 ave 173839 max 173839 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 = 173839 Ave neighs/atom = 69.647035 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) = 7.854 | 7.854 | 7.854 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 -8419.4895 -8419.4895 41.080124 143.08783 6.9622685 -84.058011 -84.058011 -139.14766 8.8507568 -121.87713 2.5943518 1192.6369 Loop time of 6.686e-06 on 1 procs for 0 steps with 2496 atoms 284.2% 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 | | 6.686e-06 | | |100.00 Nlocal: 2496.00 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10506.0 ave 10506 max 10506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173839.0 ave 173839 max 173839 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347678.0 ave 347678 max 347678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347678 Ave neighs/atom = 139.29407 Neighbor list builds = 0 Dangerous builds = 0 2496 -8419.48948027143 eV 2.59435183194309 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04