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 Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -54.1425 0) to (44.2042 54.1425 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44983 5.1914 5.97408 Created 1758 atoms create_atoms CPU = 0.000715017 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44983 5.1914 5.97408 Created 1758 atoms create_atoms CPU = 0.000586033 secs 1758 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 30 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 3470 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13777.774 0 -13777.774 -478.28189 849 0 -13987.736 0 -13987.736 -50973.919 Loop time of 23.59 on 1 procs for 849 steps with 3470 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13777.7741744 -13987.7221043 -13987.7357685 Force two-norm initial, final = 39.9881 0.380174 Force max component initial, final = 6.61047 0.0418711 Final line search alpha, max atom move = 1 0.0418711 Iterations, force evaluations = 849 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.174 | 23.174 | 23.174 | 0.0 | 98.24 Neigh | 0.1803 | 0.1803 | 0.1803 | 0.0 | 0.76 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1235 | | | 0.52 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10291 ave 10291 max 10291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476122 ave 476122 max 476122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476122 Ave neighs/atom = 137.211 Neighbor list builds = 13 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 : 849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.581 | 6.581 | 6.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 849 0 -13987.736 0 -13987.736 -50973.919 42893.801 884 0 -14016.363 0 -14016.363 -17916.084 41886.853 Loop time of 0.491493 on 1 procs for 35 steps with 3470 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13987.7357685 -14016.3605529 -14016.3628847 Force two-norm initial, final = 1771.58 6.05437 Force max component initial, final = 1751.35 2.24407 Final line search alpha, max atom move = 0.000145709 0.00032698 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46827 | 0.46827 | 0.46827 | 0.0 | 95.27 Neigh | 0.010428 | 0.010428 | 0.010428 | 0.0 | 2.12 Comm | 0.0022826 | 0.0022826 | 0.0022826 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01052 | | | 2.14 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10332 ave 10332 max 10332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484652 ave 484652 max 484652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484652 Ave neighs/atom = 139.669 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.717 | 6.717 | 6.717 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14016.363 0 -14016.363 -17916.084 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3470 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: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10305 ave 10305 max 10305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485416 ave 485416 max 485416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485416 Ave neighs/atom = 139.889 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) = 6.717 | 6.717 | 6.717 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 -14016.363 -14016.363 42.702252 108.28503 9.0585466 -17916.084 -17916.084 82.919479 -53755.285 -75.886777 2.2375962 5987.3896 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3470 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: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10305 ave 10305 max 10305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242708 ave 242708 max 242708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485416 ave 485416 max 485416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485416 Ave neighs/atom = 139.889 Neighbor list builds = 0 Dangerous builds = 0 3470 -14016.3628846745 eV 2.23759624711627 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26