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 -43.052 0) to (30.4404 43.052 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80637 4.90911 4.03192 Created 458 atoms create_atoms CPU = 0.000420809 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80637 4.90911 4.03192 Created 458 atoms create_atoms CPU = 0.000268936 secs 458 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 = 11 29 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 8 atoms, new total = 908 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 = 11 29 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) = 11.68 | 11.68 | 11.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3827.7482 0 -3827.7482 16174.278 94 0 -3878.867 0 -3878.867 -1094.9185 Loop time of 1.76785 on 1 procs for 94 steps with 908 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3827.74815169 -3878.86376985 -3878.86695604 Force two-norm initial, final = 70.9939 0.179612 Force max component initial, final = 14.6717 0.0434568 Final line search alpha, max atom move = 1 0.0434568 Iterations, force evaluations = 94 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7508 | 1.7508 | 1.7508 | 0.0 | 99.04 Neigh | 0.0073359 | 0.0073359 | 0.0073359 | 0.0 | 0.41 Comm | 0.0056694 | 0.0056694 | 0.0056694 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004019 | | | 0.23 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29278 ave 29278 max 29278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58556 ave 58556 max 58556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58556 Ave neighs/atom = 64.489 Neighbor list builds = 3 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.68 | 11.68 | 11.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -3878.867 0 -3878.867 -1094.9185 10567.818 96 0 -3878.8815 0 -3878.8815 -396.56487 10563.351 Loop time of 0.0294631 on 1 procs for 2 steps with 908 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3878.86695604 -3878.8798754 -3878.88151087 Force two-norm initial, final = 20.5697 2.59898 Force max component initial, final = 19.7197 2.44311 Final line search alpha, max atom move = 0.000147264 0.000359781 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02912 | 0.02912 | 0.02912 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002611 | | | 0.89 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29250 ave 29250 max 29250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58500 ave 58500 max 58500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58500 Ave neighs/atom = 64.4273 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 = 11 29 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) = 10.55 | 10.55 | 10.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3878.8815 0 -3878.8815 -396.56487 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29252 ave 29252 max 29252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58504 ave 58504 max 58504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58504 Ave neighs/atom = 64.4317 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) = 10.55 | 10.55 | 10.55 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 -3878.8815 -3878.8815 30.462497 86.104019 4.0272889 -396.56487 -396.56487 -131.6977 -687.86832 -370.1286 2.249017 500.07817 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29252 ave 29252 max 29252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58504 ave 58504 max 58504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58504 Ave neighs/atom = 64.4317 Neighbor list builds = 0 Dangerous builds = 0 908 -3878.88151086581 eV 2.24901695403347 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01