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 = 2.851 2.851 2.851 Created orthogonal box = (0 -31.878 0) to (15.6156 31.878 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.16415 3.82502 4.65566 Created 306 atoms create_atoms CPU = 0.000230789 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.16415 3.82502 4.65566 Created 306 atoms create_atoms CPU = 8.91685e-05 secs 306 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 = 6 22 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 24 atoms, new total = 588 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 = 6 22 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) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2491.0781 0 -2491.0781 -6995.2554 40 0 -2507.4191 0 -2507.4191 -24231.449 Loop time of 0.468683 on 1 procs for 40 steps with 588 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2491.07809502 -2507.4169438 -2507.41909278 Force two-norm initial, final = 13.9932 0.118429 Force max component initial, final = 2.99758 0.0099253 Final line search alpha, max atom move = 1 0.0099253 Iterations, force evaluations = 40 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46511 | 0.46511 | 0.46511 | 0.0 | 99.24 Neigh | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.25 Comm | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001177 | | | 0.25 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2700 ave 2700 max 2700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18912 ave 18912 max 18912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37824 ave 37824 max 37824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37824 Ave neighs/atom = 64.3265 Neighbor list builds = 1 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2507.4191 0 -2507.4191 -24231.449 6952.6733 50 0 -2508.1406 0 -2508.1406 -3297.9674 6861.7291 Loop time of 0.096863 on 1 procs for 10 steps with 588 atoms 103.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2507.41909278 -2508.14012864 -2508.1406159 Force two-norm initial, final = 148.087 0.300326 Force max component initial, final = 117.626 0.0429627 Final line search alpha, max atom move = 0.000260723 1.12014e-05 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095781 | 0.095781 | 0.095781 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008714 | | | 0.90 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2727 ave 2727 max 2727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18852 ave 18852 max 18852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37704 ave 37704 max 37704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37704 Ave neighs/atom = 64.1224 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 = 6 22 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) = 9.957 | 9.957 | 9.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2508.1406 0 -2508.1406 -3297.9674 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2752 ave 2752 max 2752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18870 ave 18870 max 18870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37740 ave 37740 max 37740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37740 Ave neighs/atom = 64.1837 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) = 9.957 | 9.957 | 9.957 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 -2508.1406 -2508.1406 15.47482 63.756004 6.9548356 -3297.9674 -3297.9674 -0.64857034 -9884.9993 -8.2543335 2.3741102 462.03472 Loop time of 1.28746e-05 on 1 procs for 0 steps with 588 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 | | 1.287e-05 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2752 ave 2752 max 2752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18870 ave 18870 max 18870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37740 ave 37740 max 37740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37740 Ave neighs/atom = 64.1837 Neighbor list builds = 0 Dangerous builds = 0 588 -2508.1406158982 eV 2.37411015682551 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00