LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) 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 24 Dec 2020 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -48.643544 0.0000000) to (59.571001 48.643544 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7122878 5.9966530 6.5735082 Created 1753 atoms create_atoms CPU = 0.001 seconds 1753 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7122878 5.9966530 6.5735082 Created 1753 atoms create_atoms CPU = 0.001 seconds 1753 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 = 15 24 3 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/newton bin: standard Deleted 50 atoms, new total = 3456 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) 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 = 15 24 3 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.672 | 8.672 | 8.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11608.871 0 -11608.871 961.79549 52 0 -11656.781 0 -11656.781 -5834.4188 Loop time of 0.874509 on 1 procs for 52 steps with 3456 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11608.8707519061 -11656.7714279043 -11656.780719029 Force two-norm initial, final = 36.103808 0.25527877 Force max component initial, final = 6.4355792 0.066262064 Final line search alpha, max atom move = 1.0000000 0.066262064 Iterations, force evaluations = 52 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85752 | 0.85752 | 0.85752 | 0.0 | 98.06 Neigh | 0.0070396 | 0.0070396 | 0.0070396 | 0.0 | 0.80 Comm | 0.0044205 | 0.0044205 | 0.0044205 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005528 | | | 0.63 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9983.00 ave 9983 max 9983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239730.0 ave 239730 max 239730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239730 Ave neighs/atom = 69.366319 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.674 | 8.674 | 8.674 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -11656.781 0 -11656.781 -5834.4188 57145.044 56 0 -11657.388 0 -11657.388 -1173.0055 56786.11 Loop time of 0.0630219 on 1 procs for 4 steps with 3456 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11656.780719029 -11657.3794873147 -11657.3881002512 Force two-norm initial, final = 270.22806 4.0663543 Force max component initial, final = 202.29235 3.2738878 Final line search alpha, max atom move = 3.6542552e-05 0.00011963622 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061482 | 0.061482 | 0.061482 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002952 | 0.0002952 | 0.0002952 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001245 | | | 1.98 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10123.0 ave 10123 max 10123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239866.0 ave 239866 max 239866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239866 Ave neighs/atom = 69.405671 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 = 15 24 3 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/newton 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) = 8.307 | 8.307 | 8.307 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11657.388 0 -11657.388 -1173.0055 Loop time of 2.2999e-06 on 1 procs for 0 steps with 3456 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10333.0 ave 10333 max 10333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240025.0 ave 240025 max 240025 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 = 240025 Ave neighs/atom = 69.451678 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) = 8.307 | 8.307 | 8.307 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 -11657.388 -11657.388 59.401604 97.287088 9.8262711 -1173.0055 -1173.0055 92.107566 -3543.9578 -67.166269 2.5453424 2065.1971 Loop time of 3.00002e-06 on 1 procs for 0 steps with 3456 atoms 200.0% 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 | | 3e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10333.0 ave 10333 max 10333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240025.0 ave 240025 max 240025 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480050.0 ave 480050 max 480050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480050 Ave neighs/atom = 138.90336 Neighbor list builds = 0 Dangerous builds = 0 3456 -11657.3881002512 eV 2.5453423768793 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01