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_EtesamiAsadi_2018_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -45.647 0) to (11.4109 45.647 3.60843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.56434 4.56434 3.60843 Created 162 atoms create_atoms CPU = 0.000206947 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.56434 4.56434 3.60843 Created 162 atoms create_atoms CPU = 6.79493e-05 secs 162 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 = 4 31 2 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 4 atoms, new total = 320 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 = 4 31 2 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1341.885 0 -1341.885 15753.926 58 0 -1356.1201 0 -1356.1201 6982.0361 Loop time of 0.471177 on 1 procs for 58 steps with 320 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 = -1341.88503557 -1356.11882215 -1356.12007607 Force two-norm initial, final = 30.2914 0.096192 Force max component initial, final = 7.36297 0.0190981 Final line search alpha, max atom move = 1 0.0190981 Iterations, force evaluations = 58 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46813 | 0.46813 | 0.46813 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001188 | | | 0.25 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12484 ave 12484 max 12484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 78.025 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1356.1201 0 -1356.1201 6982.0361 3759.0563 63 0 -1356.1613 0 -1356.1613 48.624635 3774.5354 Loop time of 0.0334952 on 1 procs for 5 steps with 320 atoms 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1356.12007607 -1356.16068787 -1356.16126405 Force two-norm initial, final = 23.5921 1.72526 Force max component initial, final = 20.1358 1.70589 Final line search alpha, max atom move = 0.000466871 0.000796428 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033019 | 0.033019 | 0.033019 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003657 | | | 1.09 Nlocal: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2656 ave 2656 max 2656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12424 ave 12424 max 12424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 77.65 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 = 4 31 2 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) = 9.528 | 9.528 | 9.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1356.1613 0 -1356.1613 48.624635 Loop time of 1.19209e-06 on 1 procs for 0 steps with 320 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: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2656 ave 2656 max 2656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12424 ave 12424 max 12424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 77.65 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) = 9.528 | 9.528 | 9.528 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 -1356.1613 -1356.1613 11.410243 91.294053 3.623482 48.624635 48.624635 -724.05821 964.54914 -94.61702 2.2571897 158.66722 Loop time of 2.14577e-06 on 1 procs for 0 steps with 320 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: 320 ave 320 max 320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2656 ave 2656 max 2656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12424 ave 12424 max 12424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24848 ave 24848 max 24848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24848 Ave neighs/atom = 77.65 Neighbor list builds = 0 Dangerous builds = 0 320 -1356.16126404527 eV 2.25718971169551 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00