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 5.33019 5.17371 Created 916 atoms create_atoms CPU = 0.000447989 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.16747 5.33019 5.17371 Created 916 atoms create_atoms CPU = 0.000293016 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 24 atoms, new total = 1808 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) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7182.3742 0 -7182.3742 1112.7326 1165 0 -7356.5949 0 -7356.5949 -78426.084 Loop time of 18.1642 on 1 procs for 1165 steps with 1808 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 = -7182.37419784 -7356.58839655 -7356.59486971 Force two-norm initial, final = 29.1639 0.230028 Force max component initial, final = 6.70466 0.0345376 Final line search alpha, max atom move = 0.945232 0.032646 Iterations, force evaluations = 1165 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.796 | 17.796 | 17.796 | 0.0 | 97.98 Neigh | 0.14128 | 0.14128 | 0.14128 | 0.0 | 0.78 Comm | 0.13528 | 0.13528 | 0.13528 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09117 | | | 0.50 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8984 ave 8984 max 8984 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: 242328 ave 242328 max 242328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242328 Ave neighs/atom = 134.031 Neighbor list builds = 22 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 : 1165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.578 | 5.578 | 5.578 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1165 0 -7356.5949 0 -7356.5949 -78426.084 22328.25 1209 0 -7403.4112 0 -7403.4112 2006.6206 21101.929 Loop time of 0.38553 on 1 procs for 44 steps with 1808 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 = -7356.59486971 -7403.40555192 -7403.41121061 Force two-norm initial, final = 1902.88 5.2416 Force max component initial, final = 1617.12 3.3425 Final line search alpha, max atom move = 5.97899e-05 0.000199848 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37372 | 0.37372 | 0.37372 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024006 | 0.0024006 | 0.0024006 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009413 | | | 2.44 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8957 ave 8957 max 8957 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: 242472 ave 242472 max 242472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242472 Ave neighs/atom = 134.111 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 -7403.4112 0 -7403.4112 2006.6206 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9440 ave 9440 max 9440 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: 251640 ave 251640 max 251640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251640 Ave neighs/atom = 139.181 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 -7403.4112 -7403.4112 38.58317 110.48752 4.9500666 2006.6206 2006.6206 -156.01545 6418.6884 -242.81129 2.2403218 4515.1795 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125820 ave 125820 max 125820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251640 ave 251640 max 251640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251640 Ave neighs/atom = 139.181 Neighbor list builds = 0 Dangerous builds = 0 1808 -7403.41121060831 eV 2.24032175963769 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26