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 -49.4724 0) to (24.7342 49.4724 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67943 4.67943 4.06627 Created 298 atoms create_atoms CPU = 0.000169992 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67943 4.67943 4.06627 Created 298 atoms create_atoms CPU = 7.20024e-05 secs 298 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwxiWcV/AlCu.bop.table with DATE: 2015-07-06 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwxiWcV/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 = 8 32 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 8 atoms, new total = 588 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 = 8 32 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) = 7.954 | 7.954 | 7.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1959.6137 0 -1959.6137 -7340.2238 21 0 -1967.7675 0 -1967.7675 -10860.773 Loop time of 1.44389 on 1 procs for 21 steps with 588 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.61367142 -1967.76598003 -1967.76745893 Force two-norm initial, final = 7.01833 0.0785282 Force max component initial, final = 1.66925 0.00695937 Final line search alpha, max atom move = 1 0.00695937 Iterations, force evaluations = 21 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4414 | 1.4414 | 1.4414 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006795 | | | 0.05 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9786 ave 9786 max 9786 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: 31688 ave 31688 max 31688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31688 Ave neighs/atom = 53.8912 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.338 | 8.338 | 8.338 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1967.7675 0 -1967.7675 -10860.773 9951.4373 34 0 -1968.2499 0 -1968.2499 -2521.4757 9842.7424 Loop time of 0.646626 on 1 procs for 13 steps with 588 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1967.76745893 -1968.24932125 -1968.24992367 Force two-norm initial, final = 87.4221 0.240348 Force max component initial, final = 80.5985 0.108726 Final line search alpha, max atom move = 0.000559418 6.08232e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6432 | 0.6432 | 0.6432 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001952 | | | 0.30 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9898 ave 9898 max 9898 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: 31912 ave 31912 max 31912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31912 Ave neighs/atom = 54.2721 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 = 8 32 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) = 7.846 | 7.846 | 7.846 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1968.2499 0 -1968.2499 -2521.4757 Loop time of 1.19209e-06 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9982 ave 9982 max 9982 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: 32016 ave 32016 max 32016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32016 Ave neighs/atom = 54.449 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) = 7.846 | 7.846 | 7.846 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 -1968.2499 -1968.2499 24.426717 98.944733 4.0724741 -2521.4757 -2521.4757 15.871921 -7598.0243 17.725115 2.47196 264.59585 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9982 ave 9982 max 9982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16008 ave 16008 max 16008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32016 ave 32016 max 32016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32016 Ave neighs/atom = 54.449 Neighbor list builds = 0 Dangerous builds = 0 588 -1968.249923672 eV 2.47195998763944 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02