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 -61.317628 0.0000000) to (30.656801 61.317628 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2856554 5.2856554 4.0254352 Created 466 atoms create_atoms CPU = 0.000 seconds 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2856554 5.2856554 4.0254352 Created 466 atoms create_atoms CPU = 0.000 seconds 466 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 30 1 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 12 atoms, new total = 920 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 = 8 30 1 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) = 7.283 | 7.283 | 7.283 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3093.0628 0 -3093.0628 2086.7207 35 0 -3102.0743 0 -3102.0743 -1274.2846 Loop time of 0.446616 on 1 procs for 35 steps with 920 atoms 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3093.06281064448 -3102.07150146981 -3102.07431504823 Force two-norm initial, final = 17.750331 0.14371981 Force max component initial, final = 4.6548937 0.032768818 Final line search alpha, max atom move = 1.0000000 0.032768818 Iterations, force evaluations = 35 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44046 | 0.44046 | 0.44046 | 0.0 | 98.62 Neigh | 0.0013922 | 0.0013922 | 0.0013922 | 0.0 | 0.31 Comm | 0.0030979 | 0.0030979 | 0.0030979 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001666 | | | 0.37 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7908.00 ave 7908 max 7908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63942.0 ave 63942 max 63942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63942 Ave neighs/atom = 69.502174 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.283 | 7.283 | 7.283 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3102.0743 0 -3102.0743 -1274.2846 15134.045 37 0 -3102.0901 0 -3102.0901 210.32506 15104.858 Loop time of 0.036718 on 1 procs for 2 steps with 920 atoms 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3102.07431504823 -3102.09004267798 -3102.09005081333 Force two-norm initial, final = 22.396028 0.21653443 Force max component initial, final = 16.089751 0.15826446 Final line search alpha, max atom move = 0.0072399039 0.0011458194 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035797 | 0.035797 | 0.035797 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002353 | 0.0002353 | 0.0002353 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006862 | | | 1.87 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7878.00 ave 7878 max 7878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63932.0 ave 63932 max 63932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63932 Ave neighs/atom = 69.491304 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 = 8 30 1 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) = 6.914 | 6.914 | 6.914 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3102.0901 0 -3102.0901 210.32506 Loop time of 2.20002e-06 on 1 procs for 0 steps with 920 atoms 0.0% 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 | | 2.2e-06 | | |100.00 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7884.00 ave 7884 max 7884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63932.0 ave 63932 max 63932 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 = 63932 Ave neighs/atom = 69.491304 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) = 6.914 | 6.914 | 6.914 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 -3102.0901 -3102.0901 30.627924 122.63526 4.0214599 210.32506 210.32506 -0.41157125 614.61617 16.770577 2.5523661 540.63283 Loop time of 2.80002e-06 on 1 procs for 0 steps with 920 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 920.000 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7884.00 ave 7884 max 7884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63932.0 ave 63932 max 63932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127864.0 ave 127864 max 127864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127864 Ave neighs/atom = 138.98261 Neighbor list builds = 0 Dangerous builds = 0 920 -3102.09005081333 eV 2.55236612054979 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00