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 -41.4144 0) to (29.2818 41.4144 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43664 5.64692 5.09731 Created 532 atoms create_atoms CPU = 0.000369787 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43664 5.64692 5.09731 Created 532 atoms create_atoms CPU = 0.000247002 secs 532 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 = 10 28 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 24 atoms, new total = 1040 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 = 10 28 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) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4369.82 0 -4369.82 -3215.8514 47 0 -4397.6543 0 -4397.6543 -18777.757 Loop time of 1.19588 on 1 procs for 47 steps with 1040 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 = -4369.82001458 -4397.65006404 -4397.65431089 Force two-norm initial, final = 21.9654 0.190322 Force max component initial, final = 6.39417 0.0229472 Final line search alpha, max atom move = 1 0.0229472 Iterations, force evaluations = 47 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1877 | 1.1877 | 1.1877 | 0.0 | 99.31 Neigh | 0.002846 | 0.002846 | 0.002846 | 0.0 | 0.24 Comm | 0.0030038 | 0.0030038 | 0.0030038 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002368 | | | 0.20 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4812 ave 4812 max 4812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40040 ave 40040 max 40040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80080 ave 80080 max 80080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80080 Ave neighs/atom = 77 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -4397.6543 0 -4397.6543 -18777.757 12362.897 65 0 -4398.9988 0 -4398.9988 -742.14698 12219.538 Loop time of 0.200751 on 1 procs for 18 steps with 1040 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4397.65431089 -4398.994684 -4398.99878921 Force two-norm initial, final = 198.083 0.736759 Force max component initial, final = 179.876 0.139971 Final line search alpha, max atom move = 0.00021972 3.07545e-05 Iterations, force evaluations = 18 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19848 | 0.19848 | 0.19848 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001799 | | | 0.90 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39984 ave 39984 max 39984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79968 ave 79968 max 79968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79968 Ave neighs/atom = 76.8923 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 = 10 28 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) = 11.04 | 11.04 | 11.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4398.9988 0 -4398.9988 -742.14698 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40052 ave 40052 max 40052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80104 ave 80104 max 80104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80104 Ave neighs/atom = 77.0231 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) = 11.04 | 11.04 | 11.04 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 -4398.9988 -4398.9988 28.754752 82.828717 5.1305536 -742.14698 -742.14698 -18.022102 -2223.827 15.408223 2.3018562 840.17646 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1040 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 | | 2.146e-06 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4840 ave 4840 max 4840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40052 ave 40052 max 40052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80104 ave 80104 max 80104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80104 Ave neighs/atom = 77.0231 Neighbor list builds = 0 Dangerous builds = 0 1040 -4398.99878920576 eV 2.30185616152044 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01