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 -65.5707 0) to (32.7833 65.5707 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53923 4.53923 4.06627 Created 522 atoms create_atoms CPU = 0.00022912 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53923 4.53923 4.06627 Created 522 atoms create_atoms CPU = 8.91685e-05 secs 522 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXzekqCX/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXzekqCX/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 = 11 43 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 6 atoms, new total = 1038 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 = 11 43 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) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3462.511 0 -3462.511 -5871.0619 25 0 -3477.9828 0 -3477.9828 -7199.2885 Loop time of 3.67928 on 1 procs for 25 steps with 1038 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 = -3462.51099224 -3477.97965953 -3477.98283629 Force two-norm initial, final = 11.3074 0.132304 Force max component initial, final = 2.44499 0.00970577 Final line search alpha, max atom move = 1 0.00970577 Iterations, force evaluations = 25 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6737 | 3.6737 | 3.6737 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042264 | 0.0042264 | 0.0042264 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001381 | | | 0.04 Nlocal: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15409 ave 15409 max 15409 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: 56112 ave 56112 max 56112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56112 Ave neighs/atom = 54.0578 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -3477.9828 0 -3477.9828 -7199.2885 17481.902 37 0 -3478.5542 0 -3478.5542 -1601.6596 17349.052 Loop time of 1.24724 on 1 procs for 12 steps with 1038 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 = -3477.98283629 -3478.55417297 -3478.55420231 Force two-norm initial, final = 112.468 1.08416 Force max component initial, final = 110.521 0.816271 Final line search alpha, max atom move = 0.02953 0.0241045 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2426 | 1.2426 | 1.2426 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003422 | | | 0.27 Nlocal: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15433 ave 15433 max 15433 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: 56268 ave 56268 max 56268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56268 Ave neighs/atom = 54.2081 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 = 11 43 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) = 12.15 | 12.15 | 12.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3478.5542 0 -3478.5542 -1601.6596 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1038 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: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15552 ave 15552 max 15552 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: 56416 ave 56416 max 56416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56416 Ave neighs/atom = 54.3507 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) = 12.15 | 12.15 | 12.15 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 -3478.5542 -3478.5542 32.428722 131.14138 4.0794929 -1601.6596 -1601.6596 62.106524 -4942.7128 75.627394 2.3779865 316.52545 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1038 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: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28208 ave 28208 max 28208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56416 ave 56416 max 56416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56416 Ave neighs/atom = 54.3507 Neighbor list builds = 0 Dangerous builds = 0 1038 -3478.55420230994 eV 2.37798648774648 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05