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 -58.1219 0) to (29.0591 58.1219 3.60434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9177 4.9177 3.60434 Created 522 atoms create_atoms CPU = 0.000221968 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9177 4.9177 3.60434 Created 522 atoms create_atoms CPU = 0.000108004 secs 522 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 39 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 8 atoms, new total = 1036 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 39 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) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4359.394 0 -4359.394 6346.2175 27 0 -4385.7149 0 -4385.7149 -2187.3291 Loop time of 0.581912 on 1 procs for 27 steps with 1036 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4359.39396912 -4385.71067651 -4385.71491543 Force two-norm initial, final = 30.6779 0.206719 Force max component initial, final = 8.15509 0.0509881 Final line search alpha, max atom move = 1 0.0509881 Iterations, force evaluations = 27 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57652 | 0.57652 | 0.57652 | 0.0 | 99.07 Neigh | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.46 Comm | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001198 | | | 0.21 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40178 ave 40178 max 40178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80356 ave 80356 max 80356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80356 Ave neighs/atom = 77.5637 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -4385.7149 0 -4385.7149 -2187.3291 12175.276 32 0 -4385.7984 0 -4385.7984 -1867.6871 12172.79 Loop time of 0.111539 on 1 procs for 5 steps with 1036 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4385.71491543 -4385.79429924 -4385.79835257 Force two-norm initial, final = 27.6834 6.59154 Force max component initial, final = 25.0404 5.28644 Final line search alpha, max atom move = 0.000189576 0.00100218 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11046 | 0.11046 | 0.11046 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008433 | | | 0.76 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396 ave 5396 max 5396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40192 ave 40192 max 40192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80384 ave 80384 max 80384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80384 Ave neighs/atom = 77.5907 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 39 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) = 10.97 | 10.97 | 10.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4385.7984 0 -4385.7984 -1867.6871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40188 ave 40188 max 40188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80376 ave 80376 max 80376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80376 Ave neighs/atom = 77.583 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) = 10.97 | 10.97 | 10.97 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 -4385.7984 -4385.7984 28.931619 116.24379 3.619492 -1867.6871 -1867.6871 514.43568 -6816.2198 698.7228 2.2906218 371.39437 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416 ave 5416 max 5416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40188 ave 40188 max 40188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80376 ave 80376 max 80376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80376 Ave neighs/atom = 77.583 Neighbor list builds = 0 Dangerous builds = 0 1036 -4385.79835257493 eV 2.29062179142326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00