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 -51.7592 0) to (36.5964 51.7592 5.75057) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.77712 7.02848 5.75057 Created 650 atoms create_atoms CPU = 0.000386 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.77712 7.02848 5.75057 Created 650 atoms create_atoms CPU = 0.00030899 secs 650 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjyd5hi/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjyd5hi/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 = 12 34 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 = 1294 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 = 12 34 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) = 9.394 | 9.394 | 9.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4317.8878 0 -4317.8878 -8881.9983 20 0 -4339.1797 0 -4339.1797 -9977.6555 Loop time of 3.1562 on 1 procs for 20 steps with 1294 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 = -4317.88783016 -4339.17580101 -4339.17966679 Force two-norm initial, final = 16.7827 0.144546 Force max component initial, final = 3.58502 0.0110612 Final line search alpha, max atom move = 1 0.0110612 Iterations, force evaluations = 20 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.152 | 3.152 | 3.152 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030026 | 0.0030026 | 0.0030026 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001174 | | | 0.04 Nlocal: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13688 ave 13688 max 13688 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: 70072 ave 70072 max 70072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70072 Ave neighs/atom = 54.1515 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.394 | 9.394 | 9.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -4339.1797 0 -4339.1797 -9977.6555 21785.5 27 0 -4339.8546 0 -4339.8546 -1765.5318 21556.401 Loop time of 0.931234 on 1 procs for 7 steps with 1294 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 = -4339.17966679 -4339.85406231 -4339.85458395 Force two-norm initial, final = 179.531 0.180777 Force max component initial, final = 132.685 0.0295425 Final line search alpha, max atom move = 0.000443951 1.31154e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92817 | 0.92817 | 0.92817 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002251 | | | 0.24 Nlocal: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13721 ave 13721 max 13721 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: 70124 ave 70124 max 70124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70124 Ave neighs/atom = 54.1917 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 = 12 34 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) = 8.901 | 8.901 | 8.901 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4339.8546 0 -4339.8546 -1765.5318 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1294 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: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13743 ave 13743 max 13743 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: 70212 ave 70212 max 70212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70212 Ave neighs/atom = 54.2597 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) = 8.901 | 8.901 | 8.901 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 -4339.8546 -4339.8546 36.429532 103.51845 5.7161671 -1765.5318 -1765.5318 -0.61652773 -5296.0446 0.065735099 2.5977551 633.14915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1294 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: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13743 ave 13743 max 13743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35106 ave 35106 max 35106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70212 ave 70212 max 70212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70212 Ave neighs/atom = 54.2597 Neighbor list builds = 0 Dangerous builds = 0 1294 -4339.85458394914 eV 2.59775509747552 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04