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 = 3.60434 3.60434 3.60434 Created orthogonal box = (0 -62.0151 0) to (31.0057 62.0151 3.60434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02796 5.02796 3.60434 Created 594 atoms create_atoms CPU = 0.000256062 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02796 5.02796 3.60434 Created 594 atoms create_atoms CPU = 0.000120163 secs 594 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 = 11 42 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 6 atoms, new total = 1182 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 = 11 42 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) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4956.2916 0 -4956.2916 13374.879 81 0 -5007.8062 0 -5007.8062 106.27479 Loop time of 2.00013 on 1 procs for 81 steps with 1182 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4956.29164618 -5007.80147501 -5007.80620634 Force two-norm initial, final = 37.9435 0.20303 Force max component initial, final = 10.3431 0.0319686 Final line search alpha, max atom move = 1 0.0319686 Iterations, force evaluations = 81 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9823 | 1.9823 | 1.9823 | 0.0 | 99.11 Neigh | 0.0084801 | 0.0084801 | 0.0084801 | 0.0 | 0.42 Comm | 0.0054059 | 0.0054059 | 0.0054059 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003898 | | | 0.19 Nlocal: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45803 ave 45803 max 45803 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91606 ave 91606 max 91606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91606 Ave neighs/atom = 77.5008 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -5007.8062 0 -5007.8062 106.27479 13861.029 89 0 -5008.0637 0 -5008.0637 -2201.5533 13880.516 Loop time of 0.120635 on 1 procs for 8 steps with 1182 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5007.80620634 -5008.06081784 -5008.06370341 Force two-norm initial, final = 49.9056 0.427455 Force max component initial, final = 38.3571 0.0674978 Final line search alpha, max atom move = 0.00023345 1.57573e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11934 | 0.11934 | 0.11934 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009959 | | | 0.83 Nlocal: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6030 ave 6030 max 6030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45850 ave 45850 max 45850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91700 ave 91700 max 91700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91700 Ave neighs/atom = 77.5804 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 = 11 42 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) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5008.0637 0 -5008.0637 -2201.5533 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1182 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: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45870 ave 45870 max 45870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91740 ave 91740 max 91740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91740 Ave neighs/atom = 77.6142 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) = 11.27 | 11.27 | 11.27 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 -5008.0637 -5008.0637 30.808563 124.03015 3.6325107 -2201.5533 -2201.5533 0.80817095 -6602.8766 -2.5915507 2.2778799 300.38605 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1182 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: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45870 ave 45870 max 45870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91740 ave 91740 max 91740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91740 Ave neighs/atom = 77.6142 Neighbor list builds = 0 Dangerous builds = 0 1182 -5008.06370341321 eV 2.27787991165766 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02