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 -29.0775 0) to (14.5373 29.0775 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.35476 3.35476 2.851 Created 106 atoms create_atoms CPU = 0.000165939 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.35476 3.35476 2.851 Created 106 atoms create_atoms CPU = 3.50475e-05 secs 106 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 = 5 20 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 = 204 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 = 5 20 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) = 10.26 | 10.26 | 10.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -862.19816 0 -862.19816 -4952.3477 56 0 -869.90709 0 -869.90709 -22719.557 Loop time of 0.245069 on 1 procs for 56 steps with 204 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -862.198164668 -869.906583201 -869.907092382 Force two-norm initial, final = 10.7085 0.0537753 Force max component initial, final = 2.32779 0.00820305 Final line search alpha, max atom move = 1 0.00820305 Iterations, force evaluations = 56 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24232 | 0.24232 | 0.24232 | 0.0 | 98.88 Neigh | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.23 Comm | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008404 | | | 0.34 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061 ave 2061 max 2061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6566 ave 6566 max 6566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 64.3725 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -869.90709 0 -869.90709 -22719.557 2410.2808 68 0 -870.17081 0 -870.17081 -1443.5507 2378.2683 Loop time of 0.0343492 on 1 procs for 12 steps with 204 atoms 116.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -869.907092382 -870.170372686 -870.170813092 Force two-norm initial, final = 49.8794 0.814009 Force max component initial, final = 41.5488 0.68364 Final line search alpha, max atom move = 0.00089358 0.000610887 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033564 | 0.033564 | 0.033564 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006151 | | | 1.79 Nlocal: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061 ave 2061 max 2061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6534 ave 6534 max 6534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13068 ave 13068 max 13068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13068 Ave neighs/atom = 64.0588 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 = 5 20 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) = 9.141 | 9.141 | 9.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -870.17081 0 -870.17081 -1443.5507 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061 ave 2061 max 2061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6548 ave 6548 max 6548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13096 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13096 Ave neighs/atom = 64.1961 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) = 9.141 | 9.141 | 9.141 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 -870.17081 -870.17081 14.509883 58.154924 2.8184508 -1443.5507 -1443.5507 459.68122 -5048.2938 257.96047 2.3339526 144.30822 Loop time of 9.53674e-07 on 1 procs for 0 steps with 204 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: 204 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061 ave 2061 max 2061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6548 ave 6548 max 6548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13096 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13096 Ave neighs/atom = 64.1961 Neighbor list builds = 0 Dangerous builds = 0 204 -870.170813091953 eV 2.33395255669627 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00