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 -68.9588 0) to (39.8113 68.9588 6.24291) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87379 5.27526 6.24291 Created 1466 atoms create_atoms CPU = 0.000583887 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87379 5.27526 6.24291 Created 1466 atoms create_atoms CPU = 0.000464916 secs 1466 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 = 14 46 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 30 atoms, new total = 2902 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 = 14 46 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) = 17.14 | 17.14 | 17.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12246.384 0 -12246.384 -2198.8778 592 0 -12351.368 0 -12351.368 -21327.318 Loop time of 44.5067 on 1 procs for 592 steps with 2902 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 = -12246.3836065 -12351.3554055 -12351.3676956 Force two-norm initial, final = 29.9971 0.343526 Force max component initial, final = 5.41143 0.102003 Final line search alpha, max atom move = 1 0.102003 Iterations, force evaluations = 592 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.21 | 44.21 | 44.21 | 0.0 | 99.33 Neigh | 0.15718 | 0.15718 | 0.15718 | 0.0 | 0.35 Comm | 0.067346 | 0.067346 | 0.067346 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07175 | | | 0.16 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9153 ave 9153 max 9153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95136 ave 95136 max 95136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190272 ave 190272 max 190272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190272 Ave neighs/atom = 65.5658 Neighbor list builds = 20 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 : 592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.14 | 17.14 | 17.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 592 0 -12351.368 0 -12351.368 -21327.318 34277.75 604 0 -12354.794 0 -12354.794 -6216.4916 33948.256 Loop time of 0.531523 on 1 procs for 12 steps with 2902 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12351.3676956 -12354.7845151 -12354.7941771 Force two-norm initial, final = 622.839 3.64818 Force max component initial, final = 609.438 2.72659 Final line search alpha, max atom move = 4.68037e-05 0.000127614 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52754 | 0.52754 | 0.52754 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003249 | | | 0.61 Nlocal: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9143 ave 9143 max 9143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95156 ave 95156 max 95156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190312 ave 190312 max 190312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190312 Ave neighs/atom = 65.5796 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 = 14 46 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) = 15.25 | 15.25 | 15.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12354.794 0 -12354.794 -6216.4916 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9133 ave 9133 max 9133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95544 ave 95544 max 95544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191088 ave 191088 max 191088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191088 Ave neighs/atom = 65.847 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) = 15.25 | 15.25 | 15.25 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 -12354.794 -12354.794 39.355887 137.91751 6.2544389 -6216.4916 -6216.4916 -127.20851 -18418.892 -103.37444 2.2581686 4841.9784 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2902 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: 2902 ave 2902 max 2902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9133 ave 9133 max 9133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95544 ave 95544 max 95544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191088 ave 191088 max 191088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191088 Ave neighs/atom = 65.847 Neighbor list builds = 0 Dangerous builds = 0 2902 -12354.7941770886 eV 2.25816856979495 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:45