LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -72.904 0) to (51.548 72.904 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.00035 6.74999 5.72756 Created 1299 atoms create_atoms CPU = 0.000715017 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.00035 6.74999 5.72756 Created 1299 atoms create_atoms CPU = 0.000599146 secs 1299 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFzcgqN/AlCu.adp with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 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/newton bin: standard Deleted 30 atoms, new total = 2568 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 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/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.233 | 8.233 | 8.233 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8590.9017 0 -8590.9017 -882.16133 61 0 -8612.5336 0 -8612.5336 -4411.4387 Loop time of 0.930797 on 1 procs for 61 steps with 2568 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 = -8590.90174615 -8612.52527499 -8612.53357214 Force two-norm initial, final = 15.796 0.226295 Force max component initial, final = 3.73875 0.03588 Final line search alpha, max atom move = 1 0.03588 Iterations, force evaluations = 61 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90264 | 0.90264 | 0.90264 | 0.0 | 96.98 Neigh | 0.014171 | 0.014171 | 0.014171 | 0.0 | 1.52 Comm | 0.0081906 | 0.0081906 | 0.0081906 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005795 | | | 0.62 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12560 ave 12560 max 12560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178929 ave 178929 max 178929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178929 Ave neighs/atom = 69.6764 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.234 | 8.234 | 8.234 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -8612.5336 0 -8612.5336 -4411.4387 43048.94 65 0 -8612.7952 0 -8612.7952 -872.059 42853.554 Loop time of 0.0781839 on 1 procs for 4 steps with 2568 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8612.53357214 -8612.79249939 -8612.79518279 Force two-norm initial, final = 154.492 0.243008 Force max component initial, final = 124.625 0.0361262 Final line search alpha, max atom move = 0.000121802 4.40024e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075867 | 0.075867 | 0.075867 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001806 | | | 2.31 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12544 ave 12544 max 12544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179002 ave 179002 max 179002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179002 Ave neighs/atom = 69.7048 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 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/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) = 7.865 | 7.865 | 7.865 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8612.7952 0 -8612.7952 -872.059 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2568 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 | | 1.192e-06 | | |100.00 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12552 ave 12552 max 12552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179060 ave 179060 max 179060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179060 Ave neighs/atom = 69.7274 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) = 7.865 | 7.865 | 7.865 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 -8612.7952 -8612.7952 51.382014 145.80791 5.7199819 -872.059 -872.059 0.91496373 -2617.4886 0.39660271 2.6848203 1373.1265 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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 | | 9.537e-07 | | |100.00 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12552 ave 12552 max 12552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179060 ave 179060 max 179060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358120 ave 358120 max 358120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358120 Ave neighs/atom = 139.455 Neighbor list builds = 0 Dangerous builds = 0 2568 -8612.79518127738 eV 2.68482032803376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01