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 -33.3014 0) to (16.6493 33.3014 2.85532) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.91747 3.91747 2.85532 Created 137 atoms create_atoms CPU = 0.000184059 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.91747 3.91747 2.85532 Created 137 atoms create_atoms CPU = 5.10216e-05 secs 137 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 = 5 19 1 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 5 atoms, new total = 269 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 = 5 19 1 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) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1081.3301 0 -1081.3301 23003.182 87 0 -1102.048 0 -1102.048 -7996.1414 Loop time of 0.233587 on 1 procs for 87 steps with 269 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1081.33006984 -1102.04706382 -1102.04801271 Force two-norm initial, final = 78.7283 0.117197 Force max component initial, final = 28.622 0.0491232 Final line search alpha, max atom move = 1 0.0491232 Iterations, force evaluations = 87 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22794 | 0.22794 | 0.22794 | 0.0 | 97.58 Neigh | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.32 Comm | 0.0033445 | 0.0033445 | 0.0033445 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001548 | | | 0.66 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3387 ave 3387 max 3387 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: 36582 ave 36582 max 36582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36582 Ave neighs/atom = 135.993 Neighbor list builds = 1 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -1102.048 0 -1102.048 -7996.1414 3166.2313 91 0 -1102.0913 0 -1102.0913 -286.50162 3151.9634 Loop time of 0.011045 on 1 procs for 4 steps with 269 atoms 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1102.04801271 -1102.09110703 -1102.09132525 Force two-norm initial, final = 26.0379 0.160146 Force max component initial, final = 21.0771 0.0516207 Final line search alpha, max atom move = 0.00123237 6.36155e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010452 | 0.010452 | 0.010452 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004447 | | | 4.03 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 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: 36634 ave 36634 max 36634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36634 Ave neighs/atom = 136.186 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 = 5 19 1 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1102.0913 0 -1102.0913 -286.50162 Loop time of 9.53674e-07 on 1 procs for 0 steps with 269 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: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 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: 36698 ave 36698 max 36698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36698 Ave neighs/atom = 136.424 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) = 4.569 | 4.569 | 4.569 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 -1102.0913 -1102.0913 16.59874 66.602753 2.8511093 -286.50162 -286.50162 6.4604464 -855.97509 -9.9902171 2.2497518 160.62225 Loop time of 9.53674e-07 on 1 procs for 0 steps with 269 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: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3755 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18349 ave 18349 max 18349 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36698 ave 36698 max 36698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36698 Ave neighs/atom = 136.424 Neighbor list builds = 0 Dangerous builds = 0 269 -1102.09132524621 eV 2.2497517764617 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