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_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -34.4516 0) to (42.1909 34.4516 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04571 4.24711 4.65566 Created 880 atoms create_atoms CPU = 0.000445127 secs 880 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04571 4.24711 4.65566 Created 880 atoms create_atoms CPU = 0.000281096 secs 880 atoms in group lower Displacing atoms ... 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 ghost atom cutoff = 6 binsize = 3, bins = 15 23 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 22 atoms, new total = 1738 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 ghost atom cutoff = 6 binsize = 3, bins = 15 23 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.68 | 13.68 | 13.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7278.1434 0 -7278.1434 23007.318 69 0 -7415.3784 0 -7415.3784 -5215.8568 Loop time of 2.30421 on 1 procs for 69 steps with 1738 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 = -7278.14340549 -7415.37115189 -7415.3783758 Force two-norm initial, final = 245.041 0.26038 Force max component initial, final = 49.1622 0.0605374 Final line search alpha, max atom move = 0.957287 0.0579516 Iterations, force evaluations = 69 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.28 | 2.28 | 2.28 | 0.0 | 98.95 Neigh | 0.015084 | 0.015084 | 0.015084 | 0.0 | 0.65 Comm | 0.0044134 | 0.0044134 | 0.0044134 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004704 | | | 0.20 Nlocal: 1738 ave 1738 max 1738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5551 ave 5551 max 5551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56145 ave 56145 max 56145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112290 ave 112290 max 112290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112290 Ave neighs/atom = 64.6087 Neighbor list builds = 3 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -7415.3784 0 -7415.3784 -5215.8568 20301.67 72 0 -7415.5109 0 -7415.5109 20.590631 20236.711 Loop time of 0.0752828 on 1 procs for 3 steps with 1738 atoms 106.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7415.3783758 -7415.50894296 -7415.51094666 Force two-norm initial, final = 110.02 3.09324 Force max component initial, final = 94.7835 2.70594 Final line search alpha, max atom move = 0.000112686 0.000304921 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074634 | 0.074634 | 0.074634 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005126 | | | 0.68 Nlocal: 1738 ave 1738 max 1738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5647 ave 5647 max 5647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56133 ave 56133 max 56133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112266 ave 112266 max 112266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112266 Ave neighs/atom = 64.5949 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 ghost atom cutoff = 6 binsize = 3, bins = 15 23 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.56 | 12.56 | 12.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7415.5109 0 -7415.5109 20.590631 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1738 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: 1738 ave 1738 max 1738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56159 ave 56159 max 56159 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112318 ave 112318 max 112318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112318 Ave neighs/atom = 64.6249 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) = 12.56 | 12.56 | 12.56 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 -7415.5109 -7415.5109 42.154874 68.903234 6.9671077 20.590631 20.590631 214.05075 -268.5557 116.27684 2.2474466 1717.9934 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1738 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: 1738 ave 1738 max 1738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56159 ave 56159 max 56159 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112318 ave 112318 max 112318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112318 Ave neighs/atom = 64.6249 Neighbor list builds = 0 Dangerous builds = 0 1738 -7415.51094665969 eV 2.24744663622451 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02