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 -39.4872 0) to (8.05956 39.4872 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83573 5.26448 5.88587 Created 242 atoms create_atoms CPU = 0.000190973 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83573 5.26448 5.88587 Created 242 atoms create_atoms CPU = 7.70092e-05 secs 242 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 = 3 27 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 8 atoms, new total = 476 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 = 3 27 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) = 11.03 | 11.03 | 11.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1999.0228 0 -1999.0228 3290.9012 40 0 -2013.1607 0 -2013.1607 -8213.5844 Loop time of 0.445569 on 1 procs for 40 steps with 476 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1999.02280222 -2013.1591731 -2013.16074375 Force two-norm initial, final = 22.2654 0.114567 Force max component initial, final = 6.54904 0.0157435 Final line search alpha, max atom move = 1 0.0157435 Iterations, force evaluations = 40 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4433 | 0.4433 | 0.4433 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001034 | | | 0.23 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2840 ave 2840 max 2840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18368 ave 18368 max 18368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36736 ave 36736 max 36736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36736 Ave neighs/atom = 77.1765 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.03 | 11.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2013.1607 0 -2013.1607 -8213.5844 5619.5225 43 0 -2013.1943 0 -2013.1943 -3034.4191 5601.1803 Loop time of 0.0327811 on 1 procs for 3 steps with 476 atoms 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2013.16074375 -2013.19373553 -2013.19433098 Force two-norm initial, final = 28.0522 0.123589 Force max component initial, final = 21.7461 0.0166788 Final line search alpha, max atom move = 0.000575617 9.60059e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032355 | 0.032355 | 0.032355 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003252 | | | 0.99 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2818 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18422 ave 18422 max 18422 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36844 ave 36844 max 36844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36844 Ave neighs/atom = 77.4034 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 = 3 27 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) = 9.903 | 9.903 | 9.903 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2013.1943 0 -2013.1943 -3034.4191 Loop time of 1.90735e-06 on 1 procs for 0 steps with 476 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2820 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36856 ave 36856 max 36856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36856 Ave neighs/atom = 77.4286 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) = 9.903 | 9.903 | 9.903 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 -2013.1943 -2013.1943 8.0412893 78.974418 8.8199766 -3034.4191 -3034.4191 1.7443399 -9103.7709 -1.2307285 2.2997133 264.26225 Loop time of 9.53674e-07 on 1 procs for 0 steps with 476 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2820 ave 2820 max 2820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36856 ave 36856 max 36856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36856 Ave neighs/atom = 77.4286 Neighbor list builds = 0 Dangerous builds = 0 476 -2013.19433098471 eV 2.29971330002225 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00