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 -53.343 0) to (43.5514 53.343 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36936 5.11474 5.88587 Created 1760 atoms create_atoms CPU = 0.000701189 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36936 5.11474 5.88587 Created 1760 atoms create_atoms CPU = 0.000560045 secs 1760 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 = 15 36 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 56 atoms, new total = 3464 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 = 15 36 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) = 17.18 | 17.18 | 17.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14589.37 0 -14589.37 -2798.4127 65 0 -14659.551 0 -14659.551 -13621.474 Loop time of 5.53845 on 1 procs for 65 steps with 3464 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 = -14589.370336 -14659.5384934 -14659.5513078 Force two-norm initial, final = 40.1401 0.479109 Force max component initial, final = 6.82676 0.0717681 Final line search alpha, max atom move = 1 0.0717681 Iterations, force evaluations = 65 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5125 | 5.5125 | 5.5125 | 0.0 | 99.53 Neigh | 0.010378 | 0.010378 | 0.010378 | 0.0 | 0.19 Comm | 0.0067067 | 0.0067067 | 0.0067067 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008877 | | | 0.16 Nlocal: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8365 ave 8365 max 8365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133552 ave 133552 max 133552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267104 ave 267104 max 267104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267104 Ave neighs/atom = 77.1085 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.19 | 17.19 | 17.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -14659.551 0 -14659.551 -13621.474 41021.541 72 0 -14660.759 0 -14660.759 -2952.0921 40744.403 Loop time of 0.363367 on 1 procs for 7 steps with 3464 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14659.5513078 -14660.7571343 -14660.7593959 Force two-norm initial, final = 426.851 1.0459 Force max component initial, final = 365.771 0.597568 Final line search alpha, max atom move = 0.000112515 6.72353e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36101 | 0.36101 | 0.36101 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001964 | | | 0.54 Nlocal: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8321 ave 8321 max 8321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133448 ave 133448 max 133448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266896 ave 266896 max 266896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266896 Ave neighs/atom = 77.0485 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 = 15 36 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) = 16.07 | 16.07 | 16.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14660.759 0 -14660.759 -2952.0921 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3464 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: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8334 ave 8334 max 8334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133592 ave 133592 max 133592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267184 ave 267184 max 267184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267184 Ave neighs/atom = 77.1316 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) = 16.07 | 16.07 | 16.07 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 -14660.759 -14660.759 43.27709 106.68603 8.8247485 -2952.0921 -2952.0921 20.605664 -8900.369 23.487151 2.1923721 1991.641 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3464 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: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8334 ave 8334 max 8334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133592 ave 133592 max 133592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267184 ave 267184 max 267184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267184 Ave neighs/atom = 77.1316 Neighbor list builds = 0 Dangerous builds = 0 3464 -14660.7593959494 eV 2.19237210960649 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06