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 = 2.851 2.851 2.851 Created orthogonal box = (0 -29.0775 0) to (14.5373 29.0775 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.35476 3.35476 2.851 Created 105 atoms create_atoms CPU = 0.000174046 secs 105 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.35476 3.35476 2.851 Created 105 atoms create_atoms CPU = 3.60012e-05 secs 105 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 = 5 20 1 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 6 atoms, new total = 204 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 = 5 20 1 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) = 10.26 | 10.26 | 10.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -865.98423 0 -865.98423 -9080.1881 25 0 -870.15699 0 -870.15699 -22317.204 Loop time of 0.120931 on 1 procs for 25 steps with 204 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -865.984227934 -870.156439334 -870.156992286 Force two-norm initial, final = 5.72092 0.0645636 Force max component initial, final = 1.77244 0.0124542 Final line search alpha, max atom move = 1 0.0124542 Iterations, force evaluations = 25 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11984 | 0.11984 | 0.11984 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004132 | | | 0.34 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2011 ave 2011 max 2011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6532 ave 6532 max 6532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13064 ave 13064 max 13064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13064 Ave neighs/atom = 64.0392 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) = 10.26 | 10.26 | 10.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -870.15699 0 -870.15699 -22317.204 2410.2805 38 0 -870.45539 0 -870.45539 -1334.6104 2380.035 Loop time of 0.0406091 on 1 procs for 13 steps with 204 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -870.156992286 -870.455217607 -870.455388891 Force two-norm initial, final = 53.1732 0.435169 Force max component initial, final = 47.754 0.252491 Final line search alpha, max atom move = 0.00148817 0.000375749 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039744 | 0.039744 | 0.039744 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000674 | | | 1.66 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061 ave 2061 max 2061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6548 ave 6548 max 6548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13096 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13096 Ave neighs/atom = 64.1961 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 = 5 20 1 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) = 9.14 | 9.14 | 9.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -870.45539 0 -870.45539 -1334.6104 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061 ave 2061 max 2061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6564 ave 6564 max 6564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 64.3529 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) = 9.14 | 9.14 | 9.14 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 -870.45539 -870.45539 14.531909 58.154921 2.8162694 -1334.6104 -1334.6104 157.86289 -4329.5937 167.89959 2.3527082 149.94499 Loop time of 1.90735e-06 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061 ave 2061 max 2061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6564 ave 6564 max 6564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13128 ave 13128 max 13128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13128 Ave neighs/atom = 64.3529 Neighbor list builds = 0 Dangerous builds = 0 204 -870.455388891311 eV 2.35270820166207 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00