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 -53.7954 0) to (26.8963 53.7954 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.92867 3.92867 2.851 Created 357 atoms create_atoms CPU = 0.000187159 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.92867 3.92867 2.851 Created 357 atoms create_atoms CPU = 8.79765e-05 secs 357 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 36 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 = 706 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 36 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) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2986.2863 0 -2986.2863 9289.3634 45 0 -3017.755 0 -3017.755 -9057.5162 Loop time of 0.713275 on 1 procs for 45 steps with 706 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2986.28627673 -3017.75291369 -3017.75498753 Force two-norm initial, final = 104.708 0.134903 Force max component initial, final = 43.9193 0.0282394 Final line search alpha, max atom move = 1 0.0282394 Iterations, force evaluations = 45 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70647 | 0.70647 | 0.70647 | 0.0 | 99.05 Neigh | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 0.29 Comm | 0.0029094 | 0.0029094 | 0.0029094 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00186 | | | 0.26 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22737 ave 22737 max 22737 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45474 ave 45474 max 45474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45474 Ave neighs/atom = 64.4108 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.27 | 11.27 | 11.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3017.755 0 -3017.755 -9057.5162 8250.205 52 0 -3017.953 0 -3017.953 -140.34531 8205.1753 Loop time of 0.0598099 on 1 procs for 7 steps with 706 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.75498753 -3017.95289376 -3017.95304757 Force two-norm initial, final = 73.952 0.88081 Force max component initial, final = 67.2195 0.816926 Final line search alpha, max atom move = 0.000475389 0.000388357 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058871 | 0.058871 | 0.058871 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007136 | | | 1.19 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4947 ave 4947 max 4947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22708 ave 22708 max 22708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45416 ave 45416 max 45416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45416 Ave neighs/atom = 64.3286 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 36 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) = 10.15 | 10.15 | 10.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3017.953 0 -3017.953 -140.34531 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4942 ave 4942 max 4942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22722 ave 22722 max 22722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45444 ave 45444 max 45444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45444 Ave neighs/atom = 64.3683 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) = 10.15 | 10.15 | 10.15 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 -3017.953 -3017.953 26.914243 107.59083 2.8335471 -140.34531 -140.34531 159.62281 -530.80086 -49.857883 2.2596539 229.83703 Loop time of 1.19209e-06 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4942 ave 4942 max 4942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22722 ave 22722 max 22722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45444 ave 45444 max 45444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45444 Ave neighs/atom = 64.3683 Neighbor list builds = 0 Dangerous builds = 0 706 -3017.95304757206 eV 2.25965388609534 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00