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 -36.047 0) to (18.0217 36.047 3.60434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04608 5.04608 3.60434 Created 201 atoms create_atoms CPU = 0.00017786 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04608 5.04608 3.60434 Created 201 atoms create_atoms CPU = 5.60284e-05 secs 201 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 = 7 25 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 3 atoms, new total = 399 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 = 7 25 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) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1665.2923 0 -1665.2923 17031.487 36 0 -1688.2981 0 -1688.2981 278.39022 Loop time of 0.332379 on 1 procs for 36 steps with 399 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1665.2922644 -1688.29644036 -1688.29812126 Force two-norm initial, final = 27.552 0.140149 Force max component initial, final = 9.44209 0.0391499 Final line search alpha, max atom move = 1 0.0391499 Iterations, force evaluations = 36 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32979 | 0.32979 | 0.32979 | 0.0 | 99.22 Neigh | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.22 Comm | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007424 | | | 0.22 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30828 ave 30828 max 30828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30828 Ave neighs/atom = 77.2632 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -1688.2981 0 -1688.2981 278.39022 4682.9762 49 0 -1688.5514 0 -1688.5514 -3570.3889 4693.8343 Loop time of 0.09852 on 1 procs for 13 steps with 399 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1688.29812126 -1688.5499201 -1688.55139182 Force two-norm initial, final = 29.2628 0.486043 Force max component initial, final = 22.4712 0.0879888 Final line search alpha, max atom move = 0.000552987 4.86566e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097332 | 0.097332 | 0.097332 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009236 | | | 0.94 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2701 ave 2701 max 2701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30840 ave 30840 max 30840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30840 Ave neighs/atom = 77.2932 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 25 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) = 9.62 | 9.62 | 9.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1688.5514 0 -1688.5514 -3570.3889 Loop time of 9.53674e-07 on 1 procs for 0 steps with 399 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: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15435 ave 15435 max 15435 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30870 ave 30870 max 30870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30870 Ave neighs/atom = 77.3684 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) = 9.62 | 9.62 | 9.62 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 -1688.5514 -1688.5514 17.832274 72.094079 3.6510807 -3570.3889 -3570.3889 18.933787 -10704.937 -25.163199 2.2833229 153.98099 Loop time of 9.53674e-07 on 1 procs for 0 steps with 399 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: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2713 ave 2713 max 2713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15435 ave 15435 max 15435 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30870 ave 30870 max 30870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30870 Ave neighs/atom = 77.3684 Neighbor list builds = 0 Dangerous builds = 0 399 -1688.55139181656 eV 2.28332288149145 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00