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 -59.0093 0) to (41.7233 59.0093 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22736 5.72443 5.09731 Created 1080 atoms create_atoms CPU = 0.000797033 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22736 5.72443 5.09731 Created 1080 atoms create_atoms CPU = 0.00067091 secs 1080 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 = 14 40 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 48 atoms, new total = 2112 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 = 14 40 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) = 14.7 | 14.7 | 14.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8913.9102 0 -8913.9102 -7240.8798 445 0 -8981.1647 0 -8981.1647 -30527.541 Loop time of 25.253 on 1 procs for 445 steps with 2112 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8913.91019248 -8981.15637044 -8981.16469557 Force two-norm initial, final = 7.41259 0.280004 Force max component initial, final = 1.05784 0.0563059 Final line search alpha, max atom move = 1 0.0563059 Iterations, force evaluations = 445 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.088 | 25.088 | 25.088 | 0.0 | 99.35 Neigh | 0.073387 | 0.073387 | 0.073387 | 0.0 | 0.29 Comm | 0.051653 | 0.051653 | 0.051653 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03989 | | | 0.16 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7903 ave 7903 max 7903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69952 ave 69952 max 69952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139904 ave 139904 max 139904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139904 Ave neighs/atom = 66.2424 Neighbor list builds = 14 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 : 445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.71 | 14.71 | 14.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 445 0 -8981.1647 0 -8981.1647 -30527.541 25099.776 467 0 -8995.028 0 -8995.028 15777.065 24370.276 Loop time of 0.701804 on 1 procs for 22 steps with 2112 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 = -8981.16469557 -8995.02557246 -8995.02800687 Force two-norm initial, final = 1212.76 4.59616 Force max component initial, final = 1030.31 4.3171 Final line search alpha, max atom move = 7.26588e-05 0.000313675 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6958 | 0.6958 | 0.6958 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004851 | | | 0.69 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7896 ave 7896 max 7896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69971 ave 69971 max 69971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139942 ave 139942 max 139942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139942 Ave neighs/atom = 66.2604 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 = 14 40 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) = 13.59 | 13.59 | 13.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8995.028 0 -8995.028 15777.065 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 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 | | 1.192e-06 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142172 ave 142172 max 142172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142172 Ave neighs/atom = 67.3163 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) = 13.59 | 13.59 | 13.59 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 -8995.028 -8995.028 41.38233 118.0185 4.989941 15777.065 15777.065 -62.496445 47671.531 -277.84082 2.2788475 5650.8387 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8064 ave 8064 max 8064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142172 ave 142172 max 142172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142172 Ave neighs/atom = 67.3163 Neighbor list builds = 0 Dangerous builds = 0 2112 -8995.02800687411 eV 2.27884749362752 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26