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 -40.3014 0) to (19.7418 40.3014 8.8288) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26448 4.83573 5.88587 Created 612 atoms create_atoms CPU = 0.000239849 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26448 4.83573 5.88587 Created 612 atoms create_atoms CPU = 0.00012517 secs 612 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 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 36 atoms, new total = 1188 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 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) = 12.28 | 12.28 | 12.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4993.5069 0 -4993.5069 1938.497 72 0 -5020.8195 0 -5020.8195 -9953.2419 Loop time of 2.03712 on 1 procs for 72 steps with 1188 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4993.50694307 -5020.81496737 -5020.81954354 Force two-norm initial, final = 20.3107 0.213283 Force max component initial, final = 3.87984 0.0523544 Final line search alpha, max atom move = 1 0.0523544 Iterations, force evaluations = 72 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037146 | 0.0037146 | 0.0037146 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004025 | | | 0.20 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4159 ave 4159 max 4159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91776 ave 91776 max 91776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91776 Ave neighs/atom = 77.2525 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -5020.8195 0 -5020.8195 -9953.2419 14048.78 75 0 -5020.9366 0 -5020.9366 -3850.5563 13994.574 Loop time of 0.0589721 on 1 procs for 3 steps with 1188 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5020.81954354 -5020.93260451 -5020.93664598 Force two-norm initial, final = 83.4804 5.44286 Force max component initial, final = 69.7631 5.37466 Final line search alpha, max atom move = 7.14225e-05 0.000383872 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058514 | 0.058514 | 0.058514 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003572 | | | 0.61 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4026 ave 4026 max 4026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91752 ave 91752 max 91752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91752 Ave neighs/atom = 77.2323 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 = 7 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) = 11.16 | 11.16 | 11.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5020.9366 0 -5020.9366 -3850.5563 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4040 ave 4040 max 4040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91776 ave 91776 max 91776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91776 Ave neighs/atom = 77.2525 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) = 11.16 | 11.16 | 11.16 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 -5020.9366 -5020.9366 19.716168 80.60278 8.8061721 -3850.5563 -3850.5563 614.52218 -12072.029 -94.161977 2.3229387 630.94942 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4040 ave 4040 max 4040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45888 ave 45888 max 45888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91776 ave 91776 max 91776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91776 Ave neighs/atom = 77.2525 Neighbor list builds = 0 Dangerous builds = 0 1188 -5020.93664597983 eV 2.32293874825536 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02