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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -36.3452 0) to (25.6979 36.3452 4.03804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75887 4.93538 4.03804 Created 325 atoms create_atoms CPU = 0.00036788 secs 325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75887 4.93538 4.03804 Created 325 atoms create_atoms CPU = 0.000207186 secs 325 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 = 8 20 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 7 atoms, new total = 643 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 = 8 20 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) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2604.2858 0 -2604.2858 14564.885 17 0 -2633.932 0 -2633.932 -524.1425 Loop time of 0.0989151 on 1 procs for 17 steps with 643 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2604.28577904 -2633.92947433 -2633.93200696 Force two-norm initial, final = 91.6772 0.230057 Force max component initial, final = 36.1117 0.0915438 Final line search alpha, max atom move = 1 0.0915438 Iterations, force evaluations = 17 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097426 | 0.097426 | 0.097426 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005612 | | | 0.57 Nlocal: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 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: 87132 ave 87132 max 87132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87132 Ave neighs/atom = 135.509 Neighbor list builds = 0 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -2633.932 0 -2633.932 -524.1425 7543.0262 19 0 -2633.9374 0 -2633.9374 1132.1406 7535.7724 Loop time of 0.017179 on 1 procs for 2 steps with 643 atoms 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2633.93200696 -2633.93714759 -2633.93742446 Force two-norm initial, final = 13.878 0.233228 Force max component initial, final = 12.1675 0.0920204 Final line search alpha, max atom move = 0.000558348 5.13794e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016555 | 0.016555 | 0.016555 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004666 | | | 2.72 Nlocal: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 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: 87424 ave 87424 max 87424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87424 Ave neighs/atom = 135.963 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 = 8 20 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) = 4.667 | 4.667 | 4.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2633.9374 0 -2633.9374 1132.1406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 643 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: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 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: 87446 ave 87446 max 87446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87446 Ave neighs/atom = 135.997 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) = 4.667 | 4.667 | 4.667 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 -2633.9374 -2633.9374 25.693798 72.69041 4.034803 1132.1406 1132.1406 -4.8171038 3398.737 2.501735 2.2416068 475.95196 Loop time of 1.90735e-06 on 1 procs for 0 steps with 643 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: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402 ave 5402 max 5402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43723 ave 43723 max 43723 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87446 ave 87446 max 87446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87446 Ave neighs/atom = 135.997 Neighbor list builds = 0 Dangerous builds = 0 643 -2633.93742445726 eV 2.24160676002918 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26