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 -62.5178 0) to (31.2571 62.5178 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70997 4.70997 3.65836 Created 586 atoms create_atoms CPU = 0.000226974 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70997 4.70997 3.65836 Created 586 atoms create_atoms CPU = 0.000111818 secs 586 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 35 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 10 atoms, new total = 1162 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 35 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) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4608.4608 0 -4608.4608 5412.7174 187 0 -4642.2349 0 -4642.2349 -3479.3188 Loop time of 1.93748 on 1 procs for 187 steps with 1162 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 = -4608.46078793 -4642.2308234 -4642.23486068 Force two-norm initial, final = 27.8893 0.199524 Force max component initial, final = 6.44291 0.0534546 Final line search alpha, max atom move = 1 0.0534546 Iterations, force evaluations = 187 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9036 | 1.9036 | 1.9036 | 0.0 | 98.25 Neigh | 0.008548 | 0.008548 | 0.008548 | 0.0 | 0.44 Comm | 0.015681 | 0.015681 | 0.015681 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009637 | | | 0.50 Nlocal: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 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: 158896 ave 158896 max 158896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158896 Ave neighs/atom = 136.744 Neighbor list builds = 2 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 : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.041 | 5.041 | 5.041 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187 0 -4642.2349 0 -4642.2349 -3479.3188 14297.804 222 0 -4649.738 0 -4649.738 -9066.2915 14361.596 Loop time of 0.192638 on 1 procs for 35 steps with 1162 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4642.23486068 -4649.73448902 -4649.73801496 Force two-norm initial, final = 331.437 3.56339 Force max component initial, final = 291.793 1.23788 Final line search alpha, max atom move = 0.000236943 0.000293308 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18631 | 0.18631 | 0.18631 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004926 | | | 2.56 Nlocal: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7425 ave 7425 max 7425 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: 159170 ave 159170 max 159170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159170 Ave neighs/atom = 136.979 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 35 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) = 5.179 | 5.179 | 5.179 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4649.738 0 -4649.738 -9066.2915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1162 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: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7486 ave 7486 max 7486 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: 160724 ave 160724 max 160724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160724 Ave neighs/atom = 138.317 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) = 5.179 | 5.179 | 5.179 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 -4649.738 -4649.738 30.367617 125.03565 3.7823189 -9066.2915 -9066.2915 134.16825 -27200.523 -132.52012 2.2582467 691.22509 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1162 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: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7486 ave 7486 max 7486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80362 ave 80362 max 80362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160724 ave 160724 max 160724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160724 Ave neighs/atom = 138.317 Neighbor list builds = 0 Dangerous builds = 0 1162 -4649.73801495894 eV 2.25824673044738 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26