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 -34.5694 0) to (28.2235 34.5694 6.9835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 3.99749 4.65566 Created 590 atoms create_atoms CPU = 0.000319004 secs 590 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 3.99749 4.65566 Created 590 atoms create_atoms CPU = 0.000174046 secs 590 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 24 3 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 20 atoms, new total = 1160 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 24 3 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) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4891.0241 0 -4891.0241 5855.0479 67 0 -4945.4862 0 -4945.4862 -13087.353 Loop time of 1.64784 on 1 procs for 67 steps with 1160 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 = -4891.02412664 -4945.48147948 -4945.48624617 Force two-norm initial, final = 96.9767 0.20906 Force max component initial, final = 31.4383 0.0494707 Final line search alpha, max atom move = 1 0.0494707 Iterations, force evaluations = 67 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6375 | 1.6375 | 1.6375 | 0.0 | 99.37 Neigh | 0.0034511 | 0.0034511 | 0.0034511 | 0.0 | 0.21 Comm | 0.0033436 | 0.0033436 | 0.0033436 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003526 | | | 0.21 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37446 ave 37446 max 37446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74892 ave 74892 max 74892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74892 Ave neighs/atom = 64.5621 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -4945.4862 0 -4945.4862 -13087.353 13627.145 72 0 -4945.97 0 -4945.97 -331.08608 13519.905 Loop time of 0.09568 on 1 procs for 5 steps with 1160 atoms 104.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4945.48624617 -4945.96742987 -4945.96996014 Force two-norm initial, final = 173.678 3.7977 Force max component initial, final = 127.383 3.7205 Final line search alpha, max atom move = 8.9783e-05 0.000334038 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094792 | 0.094792 | 0.094792 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007222 | | | 0.75 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4013 ave 4013 max 4013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37382 ave 37382 max 37382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74764 ave 74764 max 74764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74764 Ave neighs/atom = 64.4517 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 24 3 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) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4945.97 0 -4945.97 -331.08608 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4013 ave 4013 max 4013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37420 ave 37420 max 37420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74840 ave 74840 max 74840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74840 Ave neighs/atom = 64.5172 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) = 11.13 | 11.13 | 11.13 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 -4945.97 -4945.97 28.098184 69.138782 6.9594299 -331.08608 -331.08608 -80.124589 -1352.5121 439.37846 2.2129102 862.29396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4013 ave 4013 max 4013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37420 ave 37420 max 37420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74840 ave 74840 max 74840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74840 Ave neighs/atom = 64.5172 Neighbor list builds = 0 Dangerous builds = 0 1160 -4945.96996013661 eV 2.2129101536627 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01