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 -64.6233 0) to (37.3081 64.6233 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73972 5.7992 6.33647 Created 1249 atoms create_atoms CPU = 0.000825167 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73972 5.7992 6.33647 Created 1249 atoms create_atoms CPU = 0.000690937 secs 1249 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 36 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 17 atoms, new total = 2481 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 36 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) = 6.113 | 6.113 | 6.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9863.487 0 -9863.487 1173.7986 838 0 -10027.443 0 -10027.443 -59623.692 Loop time of 17.8341 on 1 procs for 838 steps with 2481 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 = -9863.48704062 -10027.433683 -10027.4434097 Force two-norm initial, final = 39.5481 0.426816 Force max component initial, final = 5.78175 0.110095 Final line search alpha, max atom move = 0.745035 0.0820248 Iterations, force evaluations = 838 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.508 | 17.508 | 17.508 | 0.0 | 98.17 Neigh | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.70 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08498 | | | 0.48 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10209 ave 10209 max 10209 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: 335196 ave 335196 max 335196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335196 Ave neighs/atom = 135.105 Neighbor list builds = 14 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 : 838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.122 | 6.122 | 6.122 Mbytes Step Temp E_pair E_mol TotEng Press Volume 838 0 -10027.443 0 -10027.443 -59623.692 30554.154 873 0 -10053.869 0 -10053.869 -9946.1284 29457.948 Loop time of 0.4295 on 1 procs for 35 steps with 2481 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 = -10027.4434097 -10053.8641238 -10053.8686352 Force two-norm initial, final = 1641.55 18.0337 Force max component initial, final = 1475.58 16.9684 Final line search alpha, max atom move = 0.000511901 0.00868612 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4072 | 0.4072 | 0.4072 | 0.0 | 94.81 Neigh | 0.01036 | 0.01036 | 0.01036 | 0.0 | 2.41 Comm | 0.0024867 | 0.0024867 | 0.0024867 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009452 | | | 2.20 Nlocal: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10354 ave 10354 max 10354 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: 347714 ave 347714 max 347714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347714 Ave neighs/atom = 140.151 Neighbor list builds = 1 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 = 10 36 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) = 6.26 | 6.26 | 6.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10053.869 0 -10053.869 -9946.1284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2481 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: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10337 ave 10337 max 10337 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: 347780 ave 347780 max 347780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347780 Ave neighs/atom = 140.177 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) = 6.26 | 6.26 | 6.26 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 -10053.869 -10053.869 36.02368 129.24653 6.3269662 -9946.1284 -9946.1284 891.11202 -30856.193 126.69609 2.2056135 5775.4696 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2481 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: 2481 ave 2481 max 2481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10337 ave 10337 max 10337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173890 ave 173890 max 173890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347780 ave 347780 max 347780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347780 Ave neighs/atom = 140.177 Neighbor list builds = 0 Dangerous builds = 0 2481 -10053.8686351845 eV 2.20561348532225 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