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 -56.5427 0) to (28.2695 56.5427 3.61954) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09779 5.09779 3.61954 Created 490 atoms create_atoms CPU = 0.000226021 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09779 5.09779 3.61954 Created 490 atoms create_atoms CPU = 0.000103951 secs 490 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJgArSk/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJgArSk/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 = 9 33 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 4 atoms, new total = 976 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 = 9 33 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) = 18.13 | 18.13 | 18.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3352.411 0 -3352.411 2953.0183 46 0 -3382.1023 0 -3382.1023 -2256.0588 Loop time of 8.02255 on 1 procs for 46 steps with 976 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 = -3352.41102139 -3382.09902384 -3382.10228971 Force two-norm initial, final = 22.2804 0.17295 Force max component initial, final = 5.38605 0.014322 Final line search alpha, max atom move = 1 0.014322 Iterations, force evaluations = 46 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9676 | 7.9676 | 7.9676 | 0.0 | 99.31 Neigh | 0.044006 | 0.044006 | 0.044006 | 0.0 | 0.55 Comm | 0.0084343 | 0.0084343 | 0.0084343 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002528 | | | 0.03 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17144 ave 17144 max 17144 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: 128444 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 131.602 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.13 | 18.13 | 18.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -3382.1023 0 -3382.1023 -2256.0588 11571.214 51 0 -3382.1836 0 -3382.1836 -1320.9939 11562.034 Loop time of 0.805275 on 1 procs for 5 steps with 976 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3382.10228971 -3382.18348367 -3382.18361367 Force two-norm initial, final = 36.9876 1.11855 Force max component initial, final = 36.234 1.08498 Final line search alpha, max atom move = 0.000487632 0.000529073 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80276 | 0.80276 | 0.80276 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001833 | | | 0.23 Nlocal: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17160 ave 17160 max 17160 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: 128856 ave 128856 max 128856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128856 Ave neighs/atom = 132.025 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 = 9 33 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) = 16.76 | 16.76 | 16.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3382.1836 0 -3382.1836 -1320.9939 Loop time of 9.53674e-07 on 1 procs for 0 steps with 976 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: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17208 ave 17208 max 17208 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: 128896 ave 128896 max 128896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128896 Ave neighs/atom = 132.066 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) = 16.76 | 16.76 | 16.76 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 -3382.1836 -3382.1836 28.163927 113.08538 3.6302335 -1320.9939 -1320.9939 -149.78683 -3837.7321 24.537314 2.2522461 121.52805 Loop time of 1.90735e-06 on 1 procs for 0 steps with 976 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: 976 ave 976 max 976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17208 ave 17208 max 17208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64448 ave 64448 max 64448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128896 ave 128896 max 128896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128896 Ave neighs/atom = 132.066 Neighbor list builds = 0 Dangerous builds = 0 976 -3382.18361366785 eV 2.25224612866618 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09