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 -44.1476 0) to (6.24291 44.1476 5.09731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24291 5.88587 5.09731 Created 122 atoms create_atoms CPU = 0.000195026 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24291 5.88587 5.09731 Created 122 atoms create_atoms CPU = 9.60827e-05 secs 122 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 = 3 30 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 4 atoms, new total = 240 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 = 3 30 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1008.417 0 -1008.417 13395.845 226 0 -1018.8954 0 -1018.8954 1748.1581 Loop time of 1.54784 on 1 procs for 226 steps with 240 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 = -1008.4170055 -1018.89466755 -1018.89537324 Force two-norm initial, final = 16.8782 0.0678363 Force max component initial, final = 5.5378 0.0144092 Final line search alpha, max atom move = 1 0.0144092 Iterations, force evaluations = 226 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.532 | 1.532 | 1.532 | 0.0 | 98.97 Neigh | 0.0038664 | 0.0038664 | 0.0038664 | 0.0 | 0.25 Comm | 0.0076461 | 0.0076461 | 0.0076461 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004367 | | | 0.28 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8884 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17768 ave 17768 max 17768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17768 Ave neighs/atom = 74.0333 Neighbor list builds = 6 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 : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226 0 -1018.8954 0 -1018.8954 1748.1581 2809.7342 242 0 -1019.3796 0 -1019.3796 -9484.2028 2828.0694 Loop time of 0.0580928 on 1 procs for 16 steps with 240 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1018.89537324 -1019.37925282 -1019.37955329 Force two-norm initial, final = 58.5205 0.319728 Force max component initial, final = 57.4382 0.0681112 Final line search alpha, max atom move = 0.00112727 7.67794e-05 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056988 | 0.056988 | 0.056988 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008447 | | | 1.45 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2523 ave 2523 max 2523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8946 ave 8946 max 8946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17892 ave 17892 max 17892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17892 Ave neighs/atom = 74.55 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 = 3 30 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) = 9.527 | 9.527 | 9.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1019.3796 0 -1019.3796 -9484.2028 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8618 ave 8618 max 8618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17236 ave 17236 max 17236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17236 Ave neighs/atom = 71.8167 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) = 9.527 | 9.527 | 9.527 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 -1019.3796 -1019.3796 6.3385554 88.295233 5.0531537 -9484.2028 -9484.2028 -39.178007 -28433.804 20.373372 2.4315625 996.37336 Loop time of 1.19209e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8618 ave 8618 max 8618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17236 ave 17236 max 17236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17236 Ave neighs/atom = 71.8167 Neighbor list builds = 0 Dangerous builds = 0 240 -1019.37955329321 eV 2.43156251196503 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01