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 = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -41.0714 0) to (29.039 41.0714 5.75057) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12452 6.44193 5.75057 Created 410 atoms create_atoms CPU = 0.000344038 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12452 6.44193 5.75057 Created 410 atoms create_atoms CPU = 0.000190973 secs 410 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvw4xXk/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXvw4xXk/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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 27 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 10 atoms, new total = 810 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 27 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) = 8.395 | 8.395 | 8.395 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2699.6437 0 -2699.6437 -10488.929 24 0 -2709.021 0 -2709.021 -11199.557 Loop time of 2.5519 on 1 procs for 24 steps with 810 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 = -2699.64369149 -2709.01840626 -2709.0210229 Force two-norm initial, final = 11.168 0.124122 Force max component initial, final = 2.71995 0.0114294 Final line search alpha, max atom move = 1 0.0114294 Iterations, force evaluations = 24 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5476 | 2.5476 | 2.5476 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031896 | 0.0031896 | 0.0031896 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0011 | | | 0.04 Nlocal: 810 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10190 ave 10190 max 10190 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: 43604 ave 43604 max 43604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43604 Ave neighs/atom = 53.8321 Neighbor list builds = 0 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.416 | 8.416 | 8.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -2709.021 0 -2709.021 -11199.557 13717.077 33 0 -2709.569 0 -2709.569 -2100.3568 13555.843 Loop time of 0.64902 on 1 procs for 9 steps with 810 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2709.0210229 -2709.56787933 -2709.56895026 Force two-norm initial, final = 125.407 1.03481 Force max component initial, final = 97.349 0.983195 Final line search alpha, max atom move = 0.00020478 0.000201339 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6466 | 0.6466 | 0.6466 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001762 | | | 0.27 Nlocal: 810 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10146 ave 10146 max 10146 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: 43708 ave 43708 max 43708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43708 Ave neighs/atom = 53.9605 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 10 27 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) = 7.922 | 7.922 | 7.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2709.569 0 -2709.569 -2100.3568 Loop time of 9.53674e-07 on 1 procs for 0 steps with 810 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: 810 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10146 ave 10146 max 10146 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: 43760 ave 43760 max 43760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43760 Ave neighs/atom = 54.0247 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) = 7.922 | 7.922 | 7.922 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 -2709.569 -2709.569 28.80369 82.142745 5.7294004 -2100.3568 -2100.3568 -115.26309 -6160.3308 -25.47649 2.5043332 838.0559 Loop time of 9.53674e-07 on 1 procs for 0 steps with 810 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: 810 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10146 ave 10146 max 10146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21880 ave 21880 max 21880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43760 ave 43760 max 43760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43760 Ave neighs/atom = 54.0247 Neighbor list builds = 0 Dangerous builds = 0 810 -2709.56895026337 eV 2.50433317156339 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03