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 -42.3523 0) to (29.945 42.3523 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.81023 6.32069 5.17371 Created 538 atoms create_atoms CPU = 0.000462055 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.81023 6.32069 5.17371 Created 538 atoms create_atoms CPU = 0.000313044 secs 538 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 = 9 24 2 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 14 atoms, new total = 1062 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 = 9 24 2 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) = 5.013 | 5.013 | 5.013 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4206.3219 0 -4206.3219 2641.6306 1003 0 -4314.1435 0 -4314.1435 -75811.529 Loop time of 9.0563 on 1 procs for 1003 steps with 1062 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 = -4206.32189824 -4314.13960904 -4314.14349617 Force two-norm initial, final = 36.4101 0.202563 Force max component initial, final = 14.1453 0.0288052 Final line search alpha, max atom move = 1 0.0288052 Iterations, force evaluations = 1003 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8469 | 8.8469 | 8.8469 | 0.0 | 97.69 Neigh | 0.071618 | 0.071618 | 0.071618 | 0.0 | 0.79 Comm | 0.080787 | 0.080787 | 0.080787 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.057 | | | 0.63 Nlocal: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 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: 142396 ave 142396 max 142396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142396 Ave neighs/atom = 134.083 Neighbor list builds = 19 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 : 1003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.015 | 5.015 | 5.015 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1003 0 -4314.1435 0 -4314.1435 -75811.529 13123.008 1049 0 -4339.3378 0 -4339.3378 -5023.8167 12473.7 Loop time of 0.247045 on 1 procs for 46 steps with 1062 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4314.14349617 -4339.33509511 -4339.33779618 Force two-norm initial, final = 1020.27 12.9615 Force max component initial, final = 930.216 10.8835 Final line search alpha, max atom move = 0.00335255 0.0364874 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23812 | 0.23812 | 0.23812 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007113 | | | 2.88 Nlocal: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6018 ave 6018 max 6018 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: 141904 ave 141904 max 141904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141904 Ave neighs/atom = 133.62 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 24 2 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) = 5.154 | 5.154 | 5.154 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4339.3378 0 -4339.3378 -5023.8167 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1062 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 | | 1.907e-06 | | |100.00 Nlocal: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6231 ave 6231 max 6231 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: 149192 ave 149192 max 149192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149192 Ave neighs/atom = 140.482 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) = 5.154 | 5.154 | 5.154 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 -4339.3378 -4339.3378 29.80472 84.704589 4.9408688 -5023.8167 -5023.8167 859.0017 -17265.46 1335.0086 2.2992854 2356.4919 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1062 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: 1062 ave 1062 max 1062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6231 ave 6231 max 6231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74596 ave 74596 max 74596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149192 ave 149192 max 149192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149192 Ave neighs/atom = 140.482 Neighbor list builds = 0 Dangerous builds = 0 1062 -4339.33779617848 eV 2.29928540213151 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26