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 -42.223146 0.0000000) to (51.707651 42.223146 9.8602623) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5809738 6.1409630 6.5735082 Created 1325 atoms create_atoms CPU = 0.001 seconds 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5809738 6.1409630 6.5735082 Created 1325 atoms create_atoms CPU = 0.001 seconds 1325 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 = 13 21 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 59 atoms, new total = 2591 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 = 13 21 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) = 8.059 | 8.059 | 8.059 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8707.0305 0 -8707.0305 -1264.1456 19 0 -8727.225 0 -8727.225 -7467.2777 Loop time of 0.232315 on 1 procs for 19 steps with 2591 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8707.03045624783 -8727.21684045737 -8727.22495247226 Force two-norm initial, final = 14.853215 0.23710816 Force max component initial, final = 2.6067822 0.054780637 Final line search alpha, max atom move = 1.0000000 0.054780637 Iterations, force evaluations = 19 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22963 | 0.22963 | 0.22963 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011789 | 0.0011789 | 0.0011789 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00151 | | | 0.65 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7882.00 ave 7882 max 7882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178252.0 ave 178252 max 178252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178252 Ave neighs/atom = 68.796604 Neighbor list builds = 0 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.060 | 8.060 | 8.060 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -8727.225 0 -8727.225 -7467.2777 43055.027 25 0 -8727.8916 0 -8727.8916 -2013.7463 42737.864 Loop time of 0.0876687 on 1 procs for 6 steps with 2591 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 = -8727.22495247221 -8727.88899732014 -8727.891606234 Force two-norm initial, final = 242.40324 0.35596972 Force max component initial, final = 195.67947 0.18523638 Final line search alpha, max atom move = 9.4901902e-05 1.7579285e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085457 | 0.085457 | 0.085457 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000395 | 0.000395 | 0.000395 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001816 | | | 2.07 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7999.00 ave 7999 max 7999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179423.0 ave 179423 max 179423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179423 Ave neighs/atom = 69.248553 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 = 13 21 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) = 7.708 | 7.708 | 7.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8727.8916 0 -8727.8916 -2013.7463 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2591 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8538.00 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179579.0 ave 179579 max 179579 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 = 179579 Ave neighs/atom = 69.308761 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) = 7.708 | 7.708 | 7.708 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 -8727.8916 -8727.8916 51.590019 84.446292 9.8099443 -2013.7463 -2013.7463 -4.5252401 -6029.805 -6.9087885 2.5579353 1803.4553 Loop time of 2.89991e-06 on 1 procs for 0 steps with 2591 atoms 137.9% 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 | | 2.9e-06 | | |100.00 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8538.00 ave 8538 max 8538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179579.0 ave 179579 max 179579 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359158.0 ave 359158 max 359158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359158 Ave neighs/atom = 138.61752 Neighbor list builds = 0 Dangerous builds = 0 2591 -8727.891606234 eV 2.55793528573412 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00