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 -29.9044 0) to (36.6218 29.9044 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66095 4.34932 4.65566 Created 662 atoms create_atoms CPU = 0.00027585 secs 662 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66095 4.34932 4.65566 Created 662 atoms create_atoms CPU = 0.000162125 secs 662 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 = 13 20 3 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 16 atoms, new total = 1308 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 = 13 20 3 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) = 12.53 | 12.53 | 12.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5485.1487 0 -5485.1487 15795.158 116 0 -5577.6968 0 -5577.6968 -5330.0807 Loop time of 3.19716 on 1 procs for 116 steps with 1308 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5485.14871002 -5577.69184535 -5577.69682907 Force two-norm initial, final = 73.8197 0.207305 Force max component initial, final = 9.90242 0.0243561 Final line search alpha, max atom move = 1 0.0243561 Iterations, force evaluations = 116 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1701 | 3.1701 | 3.1701 | 0.0 | 99.15 Neigh | 0.014548 | 0.014548 | 0.014548 | 0.0 | 0.46 Comm | 0.0061071 | 0.0061071 | 0.0061071 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00642 | | | 0.20 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4576 ave 4576 max 4576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42246 ave 42246 max 42246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84492 ave 84492 max 84492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84492 Ave neighs/atom = 64.5963 Neighbor list builds = 4 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 : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.54 | 12.54 | 12.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116 0 -5577.6968 0 -5577.6968 -5330.0807 15295.972 120 0 -5577.8286 0 -5577.8286 59.392572 15245.474 Loop time of 0.115321 on 1 procs for 4 steps with 1308 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5577.69682907 -5577.82742471 -5577.82861649 Force two-norm initial, final = 91.8001 0.237901 Force max component initial, final = 84.5078 0.0264335 Final line search alpha, max atom move = 0.000124301 3.28571e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11427 | 0.11427 | 0.11427 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008543 | | | 0.74 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4578 ave 4578 max 4578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42261 ave 42261 max 42261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84522 ave 84522 max 84522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84522 Ave neighs/atom = 64.6193 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 = 13 20 3 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) = 11.41 | 11.41 | 11.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5577.8286 0 -5577.8286 59.392572 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4578 ave 4578 max 4578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42294 ave 42294 max 42294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84588 ave 84588 max 84588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84588 Ave neighs/atom = 64.6697 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) = 11.41 | 11.41 | 11.41 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 -5577.8286 -5577.8286 36.609402 59.808786 6.9627904 59.392572 59.392572 -2.7770101 181.82528 -0.87054946 2.2937477 1966.5738 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4578 ave 4578 max 4578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42294 ave 42294 max 42294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84588 ave 84588 max 84588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84588 Ave neighs/atom = 64.6697 Neighbor list builds = 0 Dangerous builds = 0 1308 -5577.82861649079 eV 2.29374773259357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03