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 -49.8055 0) to (7.04298 49.8055 5.75057) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.04298 6.64019 5.75057 Created 122 atoms create_atoms CPU = 0.000216007 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.04298 6.64019 5.75057 Created 122 atoms create_atoms CPU = 9.48906e-05 secs 122 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1m9j6w/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX1m9j6w/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 = 3 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 = 240 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 = 3 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) = 7.488 | 7.488 | 7.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -800.44444 0 -800.44444 -8363.8444 45 0 -804.16121 0 -804.16121 -7028.1923 Loop time of 2.00213 on 1 procs for 45 steps with 240 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 = -800.444437658 -804.160676716 -804.161213997 Force two-norm initial, final = 5.53778 0.0527735 Force max component initial, final = 1.6762 0.0065994 Final line search alpha, max atom move = 1 0.0065994 Iterations, force evaluations = 45 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9797 | 1.9797 | 1.9797 | 0.0 | 98.88 Neigh | 0.016658 | 0.016658 | 0.016658 | 0.0 | 0.83 Comm | 0.0046813 | 0.0046813 | 0.0046813 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001094 | | | 0.05 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 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: 12984 ave 12984 max 12984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12984 Ave neighs/atom = 54.1 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.488 | 7.488 | 7.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -804.16121 0 -804.16121 -7028.1923 4034.3642 51 0 -804.22861 0 -804.22861 -1045.5793 4003.5506 Loop time of 0.221761 on 1 procs for 6 steps with 240 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -804.161213997 -804.228365831 -804.228613606 Force two-norm initial, final = 24.1389 0.0610229 Force max component initial, final = 18.8377 0.00916905 Final line search alpha, max atom move = 0.00117588 1.07817e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22029 | 0.22029 | 0.22029 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001057 | | | 0.48 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 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: 12968 ave 12968 max 12968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12968 Ave neighs/atom = 54.0333 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 = 3 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) = 6.995 | 6.995 | 6.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -804.22861 0 -804.22861 -1045.5793 Loop time of 2.14577e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 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: 12976 ave 12976 max 12976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12976 Ave neighs/atom = 54.0667 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) = 6.995 | 6.995 | 6.995 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 -804.22861 -804.22861 7.0246006 99.610981 5.7215865 -1045.5793 -1045.5793 -0.93480297 -3136.2422 0.43895272 2.7165388 181.63905 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7515 ave 7515 max 7515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6488 ave 6488 max 6488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12976 ave 12976 max 12976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12976 Ave neighs/atom = 54.0667 Neighbor list builds = 0 Dangerous builds = 0 240 -804.228613605911 eV 2.71653880820797 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02