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 -55.2438 0) to (39.0606 55.2438 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.16747 6.29931 5.17371 Created 916 atoms create_atoms CPU = 0.00049305 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16747 6.29931 5.17371 Created 916 atoms create_atoms CPU = 0.000365019 secs 916 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 = 11 31 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 20 atoms, new total = 1812 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 = 11 31 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) = 5.57 | 5.57 | 5.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7182.98 0 -7182.98 4532.8445 700 0 -7322.6833 0 -7322.6833 -68695.703 Loop time of 10.8471 on 1 procs for 700 steps with 1812 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 = -7182.98001423 -7322.67739902 -7322.68330435 Force two-norm initial, final = 50.9493 0.262364 Force max component initial, final = 11.9996 0.0356662 Final line search alpha, max atom move = 1 0.0356662 Iterations, force evaluations = 700 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.632 | 10.632 | 10.632 | 0.0 | 98.01 Neigh | 0.070224 | 0.070224 | 0.070224 | 0.0 | 0.65 Comm | 0.086703 | 0.086703 | 0.086703 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05864 | | | 0.54 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9097 ave 9097 max 9097 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: 246392 ave 246392 max 246392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246392 Ave neighs/atom = 135.978 Neighbor list builds = 11 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 : 700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 700 0 -7322.6833 0 -7322.6833 -68695.703 22328.25 725 0 -7339.8039 0 -7339.8039 -17434.632 21470.443 Loop time of 0.213563 on 1 procs for 25 steps with 1812 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7322.68330435 -7339.80068156 -7339.80387355 Force two-norm initial, final = 1184.41 5.7493 Force max component initial, final = 881.155 3.59538 Final line search alpha, max atom move = 9.50104e-05 0.000341598 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20703 | 0.20703 | 0.20703 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005127 | | | 2.40 Nlocal: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9157 ave 9157 max 9157 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: 245980 ave 245980 max 245980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245980 Ave neighs/atom = 135.751 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 = 11 31 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) = 5.715 | 5.715 | 5.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7339.8039 0 -7339.8039 -17434.632 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 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: 253824 ave 253824 max 253824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253824 Ave neighs/atom = 140.079 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) = 5.715 | 5.715 | 5.715 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 -7339.8039 -7339.8039 38.48144 110.48752 5.0498268 -17434.632 -17434.632 -217.79746 -51824.229 -261.87143 2.2997577 4873.3508 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1812 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: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9323 ave 9323 max 9323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126912 ave 126912 max 126912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253824 ave 253824 max 253824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253824 Ave neighs/atom = 140.079 Neighbor list builds = 0 Dangerous builds = 0 1812 -7339.80387354762 eV 2.29975774969571 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26