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 -62.4327 0) to (25.4866 62.4327 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.11677 5.41052 5.88587 Created 1203 atoms create_atoms CPU = 0.000627041 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.11677 5.41052 5.88587 Created 1203 atoms create_atoms CPU = 0.000483036 secs 1203 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 = 9 42 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 = 2384 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 = 9 42 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) = 14.81 | 14.81 | 14.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10048.418 0 -10048.418 1004.0729 712 0 -10133.738 0 -10133.738 -10451.679 Loop time of 43.7029 on 1 procs for 712 steps with 2384 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10048.41836 -10133.7283668 -10133.738005 Force two-norm initial, final = 35.1434 0.270187 Force max component initial, final = 5.76662 0.0320815 Final line search alpha, max atom move = 0.880407 0.0282448 Iterations, force evaluations = 712 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.433 | 43.433 | 43.433 | 0.0 | 99.38 Neigh | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.32 Comm | 0.061817 | 0.061817 | 0.061817 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06755 | | | 0.15 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6826 ave 6826 max 6826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81652 ave 81652 max 81652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163304 ave 163304 max 163304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163304 Ave neighs/atom = 68.5 Neighbor list builds = 21 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 : 712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 712 0 -10133.738 0 -10133.738 -10451.679 28096.67 737 0 -10145.389 0 -10145.389 8067.158 27761.079 Loop time of 0.824811 on 1 procs for 25 steps with 2384 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10133.738005 -10145.3834814 -10145.3885593 Force two-norm initial, final = 909.706 1.43124 Force max component initial, final = 904.639 0.17322 Final line search alpha, max atom move = 7.94914e-05 1.37695e-05 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81847 | 0.81847 | 0.81847 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005268 | | | 0.64 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81613 ave 81613 max 81613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163226 ave 163226 max 163226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163226 Ave neighs/atom = 68.4673 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 = 9 42 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) = 13.68 | 13.68 | 13.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10145.389 0 -10145.389 8067.158 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82883 ave 82883 max 82883 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165766 ave 165766 max 165766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165766 Ave neighs/atom = 69.5327 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) = 13.68 | 13.68 | 13.68 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 -10145.389 -10145.389 24.872656 124.86533 8.9386575 8067.158 8067.158 0.5566489 24211.039 -10.121429 2.3608025 13803.587 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82883 ave 82883 max 82883 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165766 ave 165766 max 165766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165766 Ave neighs/atom = 69.5327 Neighbor list builds = 0 Dangerous builds = 0 2384 -10145.3885593446 eV 2.36080249489972 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:44