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 (8.56597 36.3452 4.03804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75887 4.03804 4.03804 Created 110 atoms create_atoms CPU = 0.000224113 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75887 4.03804 4.03804 Created 110 atoms create_atoms CPU = 6.69956e-05 secs 110 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 = 3 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 6 atoms, new total = 214 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 = 3 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) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -870.76827 0 -870.76827 7101.0783 29 0 -877.23689 0 -877.23689 -3652.3287 Loop time of 0.0622759 on 1 procs for 29 steps with 214 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -870.768270558 -877.236302808 -877.236889938 Force two-norm initial, final = 21.2159 0.0752897 Force max component initial, final = 8.68639 0.00989238 Final line search alpha, max atom move = 1 0.00989238 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060883 | 0.060883 | 0.060883 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004787 | | | 0.77 Nlocal: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2922 ave 2922 max 2922 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: 28892 ave 28892 max 28892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28892 Ave neighs/atom = 135.009 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -877.23689 0 -877.23689 -3652.3287 2514.3421 32 0 -877.2481 0 -877.2481 918.08891 2507.7051 Loop time of 0.00740409 on 1 procs for 3 steps with 214 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -877.236889938 -877.248052459 -877.248100564 Force two-norm initial, final = 11.5788 0.0812076 Force max component initial, final = 9.39729 0.0110475 Final line search alpha, max atom move = 0.00209398 2.31333e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0070276 | 0.0070276 | 0.0070276 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002785 | | | 3.76 Nlocal: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2914 ave 2914 max 2914 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: 28940 ave 28940 max 28940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28940 Ave neighs/atom = 135.234 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 = 3 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) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -877.2481 0 -877.2481 918.08891 Loop time of 9.53674e-07 on 1 procs for 0 steps with 214 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: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2922 ave 2922 max 2922 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: 28964 ave 28964 max 28964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28964 Ave neighs/atom = 135.346 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) = 4.564 | 4.564 | 4.564 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 -877.2481 -877.2481 8.5581374 72.69041 4.0310676 918.08891 918.08891 -6.2414599 2756.4832 4.0249867 2.2969569 174.74442 Loop time of 9.53674e-07 on 1 procs for 0 steps with 214 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: 214 ave 214 max 214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2922 ave 2922 max 2922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28964 ave 28964 max 28964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28964 Ave neighs/atom = 135.346 Neighbor list builds = 0 Dangerous builds = 0 214 -877.248100564228 eV 2.29695689045441 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