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_BOP_ZhouWardFoster_2016_AlCu__SM_566399258279_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 Created orthogonal box = (0 -68.297 0) to (34.1467 68.297 3.61954) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98772 4.98772 3.61954 Created 714 atoms create_atoms CPU = 0.000260115 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98772 4.98772 3.61954 Created 714 atoms create_atoms CPU = 0.00014782 secs 714 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXa79x16/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXa79x16/AlCu.bop.table with DATE: 2015-07-06 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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 10 40 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 8 atoms, new total = 1420 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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 10 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 21.44 | 21.44 | 21.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4897.0759 0 -4897.0759 -2075.7548 28 0 -4917.2728 0 -4917.2728 -5072.7917 Loop time of 6.79954 on 1 procs for 28 steps with 1420 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 = -4897.07587372 -4917.26792956 -4917.27275899 Force two-norm initial, final = 18.5846 0.199347 Force max component initial, final = 4.53782 0.0190676 Final line search alpha, max atom move = 1 0.0190676 Iterations, force evaluations = 28 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7167 | 6.7167 | 6.7167 | 0.0 | 98.78 Neigh | 0.07456 | 0.07456 | 0.07456 | 0.0 | 1.10 Comm | 0.0064318 | 0.0064318 | 0.0064318 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001892 | | | 0.03 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23606 ave 23606 max 23606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187656 ave 187656 max 187656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187656 Ave neighs/atom = 132.152 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.43 | 21.43 | 21.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -4917.2728 0 -4917.2728 -5072.7917 16882.405 32 0 -4917.381 0 -4917.381 -1859.6443 16843.047 Loop time of 0.842088 on 1 procs for 4 steps with 1420 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4917.27275899 -4917.3776285 -4917.38103806 Force two-norm initial, final = 73.6365 7.75708 Force max component initial, final = 68.8969 7.6786 Final line search alpha, max atom move = 9.4576e-05 0.000726211 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83996 | 0.83996 | 0.83996 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001475 | | | 0.18 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23606 ave 23606 max 23606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187804 ave 187804 max 187804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187804 Ave neighs/atom = 132.256 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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 10 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.06 | 20.06 | 20.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4917.381 0 -4917.381 -1859.6443 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23606 ave 23606 max 23606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187844 ave 187844 max 187844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187844 Ave neighs/atom = 132.285 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) = 20.06 | 20.06 | 20.06 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 -4917.381 -4917.381 34.041269 136.59405 3.6222894 -1859.6443 -1859.6443 -728.16276 -4747.9611 -102.80895 2.1910106 374.25179 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23606 ave 23606 max 23606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93922 ave 93922 max 93922 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187844 ave 187844 max 187844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187844 Ave neighs/atom = 132.285 Neighbor list builds = 0 Dangerous builds = 0 1420 -4917.38103805769 eV 2.19101064777107 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08