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 = 3.615 3.615 3.615 Created orthogonal box = (0 -53.5007 0) to (43.6802 53.5007 8.8549) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38523 5.12986 5.90327 Created 1757 atoms create_atoms CPU = 0.000488043 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38523 5.12986 5.90327 Created 1757 atoms create_atoms CPU = 0.000359058 secs 1757 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXDDaI4d/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 = 11 26 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 42 atoms, new total = 3472 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 = 11 26 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) = 9.38 | 9.38 | 9.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12174.32 0 -12174.32 4102.5628 61 0 -12246.186 0 -12246.186 -6573.1237 Loop time of 2.51813 on 1 procs for 61 steps with 3472 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12174.320309 -12246.1736585 -12246.185802 Force two-norm initial, final = 69.2736 0.352716 Force max component initial, final = 10.0377 0.0671629 Final line search alpha, max atom move = 0.786869 0.0528484 Iterations, force evaluations = 61 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4953 | 2.4953 | 2.4953 | 0.0 | 99.09 Neigh | 0.006083 | 0.006083 | 0.006083 | 0.0 | 0.24 Comm | 0.0086865 | 0.0086865 | 0.0086865 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008081 | | | 0.32 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12637 ave 12637 max 12637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345294 ave 345294 max 345294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345294 Ave neighs/atom = 99.451 Neighbor list builds = 1 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) = 9.38 | 9.38 | 9.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -12246.186 0 -12246.186 -6573.1237 41386.436 64 0 -12246.513 0 -12246.513 -898.75839 41215.767 Loop time of 0.08638 on 1 procs for 3 steps with 3472 atoms 104.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12246.185802 -12246.5086019 -12246.513448 Force two-norm initial, final = 226.831 10.0955 Force max component initial, final = 169.636 9.93798 Final line search alpha, max atom move = 4.19066e-05 0.000416467 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084919 | 0.084919 | 0.084919 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001157 | | | 1.34 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12633 ave 12633 max 12633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345255 ave 345255 max 345255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345255 Ave neighs/atom = 99.4398 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 = 11 26 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) = 9.012 | 9.012 | 9.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12246.513 0 -12246.513 -898.75839 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12650 ave 12650 max 12650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345362 ave 345362 max 345362 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 = 345362 Ave neighs/atom = 99.4706 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) = 9.012 | 9.012 | 9.012 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 -12246.513 -12246.513 43.575637 107.00143 8.8395479 -898.75839 -898.75839 -66.995856 -3014.9277 385.64835 2.2995592 1553.1107 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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 | | 2.146e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12650 ave 12650 max 12650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 345362 ave 345362 max 345362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690724 ave 690724 max 690724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690724 Ave neighs/atom = 198.941 Neighbor list builds = 0 Dangerous builds = 0 3472 -12246.4207087715 eV 2.29955920679743 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02