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_EtesamiAsadi_2018_Fe__SM_267016608755_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 -45.9738 0) to (22.9855 45.9738 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.88985 3.88985 2.851 Created 261 atoms create_atoms CPU = 0.000224829 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.88985 3.88985 2.851 Created 261 atoms create_atoms CPU = 8.79765e-05 secs 261 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 = 8 31 1 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 = 514 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 = 8 31 1 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) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2177.4361 0 -2177.4361 2656.7291 60 0 -2195.419 0 -2195.419 -12187.455 Loop time of 0.574729 on 1 procs for 60 steps with 514 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2177.43605927 -2195.41752125 -2195.41900191 Force two-norm initial, final = 50.6599 0.111615 Force max component initial, final = 22.8715 0.0249927 Final line search alpha, max atom move = 1 0.0249927 Iterations, force evaluations = 60 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56934 | 0.56934 | 0.56934 | 0.0 | 99.06 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.17 Comm | 0.0027122 | 0.0027122 | 0.0027122 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001717 | | | 0.30 Nlocal: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3893 ave 3893 max 3893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16554 ave 16554 max 16554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33108 ave 33108 max 33108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33108 Ave neighs/atom = 64.4125 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -2195.419 0 -2195.419 -12187.455 6025.4841 69 0 -2195.7146 0 -2195.7146 214.63238 5981.425 Loop time of 0.046649 on 1 procs for 9 steps with 514 atoms 107.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2195.41900191 -2195.71458815 -2195.71460448 Force two-norm initial, final = 80.5938 0.269643 Force max component initial, final = 75.3304 0.119848 Final line search alpha, max atom move = 0.00209143 0.000250654 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045793 | 0.045793 | 0.045793 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006478 | | | 1.39 Nlocal: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3891 ave 3891 max 3891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16504 ave 16504 max 16504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33008 ave 33008 max 33008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33008 Ave neighs/atom = 64.2179 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 = 8 31 1 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) = 9.773 | 9.773 | 9.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2195.7146 0 -2195.7146 214.63238 Loop time of 9.53674e-07 on 1 procs for 0 steps with 514 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: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3891 ave 3891 max 3891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33048 ave 33048 max 33048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33048 Ave neighs/atom = 64.2957 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) = 9.773 | 9.773 | 9.773 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 -2195.7146 -2195.7146 23.002283 91.94769 2.8280878 214.63238 214.63238 32.125798 605.48896 6.2823896 2.2831872 306.29119 Loop time of 9.53674e-07 on 1 procs for 0 steps with 514 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: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3891 ave 3891 max 3891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33048 ave 33048 max 33048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33048 Ave neighs/atom = 64.2957 Neighbor list builds = 0 Dangerous builds = 0 514 -2195.7146044829 eV 2.28318718920504 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00