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 -44.359 0) to (36.216 44.359 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17371 5.12953 5.97408 Created 1184 atoms create_atoms CPU = 0.000488997 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17371 5.12953 5.97408 Created 1184 atoms create_atoms CPU = 0.000353098 secs 1184 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 = 10 25 3 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 48 atoms, new total = 2320 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 = 10 25 3 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) = 5.982 | 5.982 | 5.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9190.9372 0 -9190.9372 -648.16318 313 0 -9291.665 0 -9291.665 -65364.796 Loop time of 5.71083 on 1 procs for 313 steps with 2320 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9190.93723943 -9291.65578121 -9291.66502942 Force two-norm initial, final = 36.1371 0.279655 Force max component initial, final = 6.92533 0.0206647 Final line search alpha, max atom move = 1 0.0206647 Iterations, force evaluations = 313 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6187 | 5.6187 | 5.6187 | 0.0 | 98.39 Neigh | 0.029455 | 0.029455 | 0.029455 | 0.0 | 0.52 Comm | 0.030434 | 0.030434 | 0.030434 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03225 | | | 0.56 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7606 ave 7606 max 7606 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: 315148 ave 315148 max 315148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315148 Ave neighs/atom = 135.84 Neighbor list builds = 3 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 : 313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 313 0 -9291.665 0 -9291.665 -65364.796 28792.159 342 0 -9327.4842 0 -9327.4842 -730.85188 27327.108 Loop time of 0.318038 on 1 procs for 29 steps with 2320 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9291.66502942 -9327.47868913 -9327.48422839 Force two-norm initial, final = 1875.37 7.07769 Force max component initial, final = 1340.65 2.54018 Final line search alpha, max atom move = 7.26436e-05 0.000184528 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30954 | 0.30954 | 0.30954 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007078 | | | 2.23 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7647 ave 7647 max 7647 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: 315060 ave 315060 max 315060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315060 Ave neighs/atom = 135.802 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 = 10 25 3 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) = 6.122 | 6.122 | 6.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9327.4842 0 -9327.4842 -730.85188 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7777 ave 7777 max 7777 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: 327936 ave 327936 max 327936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327936 Ave neighs/atom = 141.352 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) = 6.122 | 6.122 | 6.122 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 -9327.4842 -9327.4842 35.371822 88.717952 8.7081264 -730.85188 -730.85188 -145.45819 -2132.3762 85.278726 2.2603486 8511.1717 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7777 ave 7777 max 7777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163968 ave 163968 max 163968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327936 ave 327936 max 327936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327936 Ave neighs/atom = 141.352 Neighbor list builds = 0 Dangerous builds = 0 2320 -9327.48422838846 eV 2.26034864428822 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26