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 -29.6313 0) to (6.9835 29.6313 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.65566 4.93808 4.03192 Created 74 atoms create_atoms CPU = 0.000200033 secs 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.65566 4.93808 4.03192 Created 74 atoms create_atoms CPU = 6.48499e-05 secs 74 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 = 3 20 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 4 atoms, new total = 144 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 = 3 20 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) = 10.25 | 10.25 | 10.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -602.60337 0 -602.60337 31751.717 12 0 -613.79918 0 -613.79918 9195.7394 Loop time of 0.0348661 on 1 procs for 12 steps with 144 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -602.603365617 -613.798720134 -613.799178944 Force two-norm initial, final = 43.6723 0.0432001 Force max component initial, final = 15.6762 0.00972852 Final line search alpha, max atom move = 1 0.00972852 Iterations, force evaluations = 12 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034507 | 0.034507 | 0.034507 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001512 | | | 0.43 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1567 ave 1567 max 1567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9360 Ave neighs/atom = 65 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -613.79918 0 -613.79918 9195.7394 1668.6529 14 0 -613.80676 0 -613.80676 4744.2011 1673.106 Loop time of 0.00510097 on 1 procs for 2 steps with 144 atoms 196.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -613.799178944 -613.80629022 -613.806761369 Force two-norm initial, final = 8.06124 0.0422864 Force max component initial, final = 5.70008 0.0112039 Final line search alpha, max atom move = 0.000705899 7.90885e-06 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004986 | 0.004986 | 0.004986 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.392e-05 | | | 1.65 Nlocal: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1567 ave 1567 max 1567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9312 Ave neighs/atom = 64.6667 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 = 3 20 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) = 9.122 | 9.122 | 9.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -613.80676 0 -613.80676 4744.2011 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1567 ave 1567 max 1567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9312 Ave neighs/atom = 64.6667 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) = 9.122 | 9.122 | 9.122 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 -613.80676 -613.80676 6.9928077 59.262628 4.0372994 4744.2011 4744.2011 -4.0967039 14240.797 -4.0967039 2.2303739 116.14273 Loop time of 9.53674e-07 on 1 procs for 0 steps with 144 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: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1567 ave 1567 max 1567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4656 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9312 Ave neighs/atom = 64.6667 Neighbor list builds = 0 Dangerous builds = 0 144 -613.806761368996 eV 2.23037389981297 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00