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 -45.8794 0) to (10.813 45.8794 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00724 5.09731 5.09731 Created 218 atoms create_atoms CPU = 0.000290871 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00724 5.09731 5.09731 Created 218 atoms create_atoms CPU = 0.000154972 secs 218 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 = 4 31 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 = 428 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 = 4 31 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1804.4731 0 -1804.4731 -1640.6596 40 0 -1812.0243 0 -1812.0243 -10766.22 Loop time of 0.472764 on 1 procs for 40 steps with 428 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1804.47314169 -1812.02299486 -1812.02434336 Force two-norm initial, final = 11.1606 0.0949839 Force max component initial, final = 3.19464 0.017342 Final line search alpha, max atom move = 1 0.017342 Iterations, force evaluations = 40 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47003 | 0.47003 | 0.47003 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001075 | | | 0.23 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 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 = 77.215 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1812.0243 0 -1812.0243 -10766.22 5057.5059 44 0 -1812.0918 0 -1812.0918 -2953.2522 5032.5953 Loop time of 0.032304 on 1 procs for 4 steps with 428 atoms 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1812.02434336 -1812.0915675 -1812.09179197 Force two-norm initial, final = 37.7779 0.11362 Force max component initial, final = 29.3435 0.0248303 Final line search alpha, max atom move = 0.000803632 1.99545e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031841 | 0.031841 | 0.031841 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00035 | | | 1.08 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16592 ave 16592 max 16592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33184 ave 33184 max 33184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33184 Ave neighs/atom = 77.5327 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 = 4 31 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) = 9.886 | 9.886 | 9.886 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1812.0918 0 -1812.0918 -2953.2522 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16592 ave 16592 max 16592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33184 ave 33184 max 33184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33184 Ave neighs/atom = 77.5327 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) = 9.886 | 9.886 | 9.886 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 -1812.0918 -1812.0918 10.792958 91.758815 5.0816382 -2953.2522 -2953.2522 -2.4009006 -8858.8934 1.5378563 2.3582354 180.13862 Loop time of 1.19209e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16592 ave 16592 max 16592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33184 ave 33184 max 33184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33184 Ave neighs/atom = 77.5327 Neighbor list builds = 0 Dangerous builds = 0 428 -1812.09179196675 eV 2.35823541152934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00