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 -48.7208 0) to (24.359 48.7208 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.67053 3.67053 2.851 Created 293 atoms create_atoms CPU = 0.000203133 secs 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.67053 3.67053 2.851 Created 293 atoms create_atoms CPU = 6.19888e-05 secs 293 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 = 9 33 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 = 578 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 = 9 33 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) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2449.5805 0 -2449.5805 3222.0084 51 0 -2469.2298 0 -2469.2298 -10696.178 Loop time of 0.675955 on 1 procs for 51 steps with 578 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2449.58051847 -2469.22762578 -2469.22983128 Force two-norm initial, final = 46.1341 0.139124 Force max component initial, final = 17.5382 0.047082 Final line search alpha, max atom move = 1 0.047082 Iterations, force evaluations = 51 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66976 | 0.66976 | 0.66976 | 0.0 | 99.08 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.23 Comm | 0.0028529 | 0.0028529 | 0.0028529 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001768 | | | 0.26 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18572 ave 18572 max 18572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37144 ave 37144 max 37144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37144 Ave neighs/atom = 64.263 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -2469.2298 0 -2469.2298 -10696.178 6767.0594 58 0 -2469.4163 0 -2469.4163 -205.34288 6723.5498 Loop time of 0.0738711 on 1 procs for 7 steps with 578 atoms 108.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2469.22983128 -2469.41579789 -2469.41631449 Force two-norm initial, final = 70.5396 0.203321 Force max component initial, final = 59.3426 0.0468523 Final line search alpha, max atom move = 0.000238234 1.11618e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072731 | 0.072731 | 0.072731 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008764 | | | 1.19 Nlocal: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18548 ave 18548 max 18548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37096 ave 37096 max 37096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37096 Ave neighs/atom = 64.1799 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 = 9 33 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) = 9.898 | 9.898 | 9.898 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2469.4163 0 -2469.4163 -205.34288 Loop time of 1.90735e-06 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18566 ave 18566 max 18566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37132 ave 37132 max 37132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37132 Ave neighs/atom = 64.2422 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) = 9.898 | 9.898 | 9.898 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 -2469.4163 -2469.4163 24.346127 97.441526 2.834162 -205.34288 -205.34288 -2.3270333 -615.03449 1.332868 2.2704708 289.06375 Loop time of 9.53674e-07 on 1 procs for 0 steps with 578 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: 578 ave 578 max 578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4257 ave 4257 max 4257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18566 ave 18566 max 18566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37132 ave 37132 max 37132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37132 Ave neighs/atom = 64.2422 Neighbor list builds = 0 Dangerous builds = 0 578 -2469.41631448574 eV 2.27047084290204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00