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 -38.0225 0) to (26.8834 38.0225 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97408 4.92837 5.17371 Created 440 atoms create_atoms CPU = 0.000226021 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97408 4.92837 5.17371 Created 440 atoms create_atoms CPU = 0.000121117 secs 440 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 = 8 21 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 32 atoms, new total = 848 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 = 8 21 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) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3363.2775 0 -3363.2775 -5248.5877 357 0 -3408.6652 0 -3408.6652 -63593.828 Loop time of 2.6477 on 1 procs for 357 steps with 848 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3363.27747163 -3408.66198584 -3408.66519955 Force two-norm initial, final = 5.62554 0.184919 Force max component initial, final = 0.779832 0.0226503 Final line search alpha, max atom move = 1 0.0226503 Iterations, force evaluations = 357 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5955 | 2.5955 | 2.5955 | 0.0 | 98.03 Neigh | 0.013711 | 0.013711 | 0.013711 | 0.0 | 0.52 Comm | 0.023711 | 0.023711 | 0.023711 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01473 | | | 0.56 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5127 ave 5127 max 5127 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: 114692 ave 114692 max 114692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114692 Ave neighs/atom = 135.25 Neighbor list builds = 4 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 : 357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 357 0 -3408.6652 0 -3408.6652 -63593.828 10576.857 388 0 -3422.3418 0 -3422.3418 1422.7174 10038.436 Loop time of 0.144532 on 1 procs for 31 steps with 848 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3408.66519955 -3422.33850342 -3422.34178307 Force two-norm initial, final = 694.299 4.99317 Force max component initial, final = 499.465 2.87359 Final line search alpha, max atom move = 0.000146968 0.000422326 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13964 | 0.13964 | 0.13964 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003849 | | | 2.66 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5114 ave 5114 max 5114 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: 114524 ave 114524 max 114524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114524 Ave neighs/atom = 135.052 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 = 8 21 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) = 5.108 | 5.108 | 5.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3422.3418 0 -3422.3418 1422.7174 Loop time of 9.53674e-07 on 1 procs for 0 steps with 848 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: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 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: 120492 ave 120492 max 120492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120492 Ave neighs/atom = 142.09 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) = 5.108 | 5.108 | 5.108 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 -3422.3418 -3422.3418 26.320619 76.045004 5.0153274 1422.7174 1422.7174 292.11728 3531.4385 444.59643 2.3023852 2334.2956 Loop time of 2.14577e-06 on 1 procs for 0 steps with 848 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: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60246 ave 60246 max 60246 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120492 ave 120492 max 120492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120492 Ave neighs/atom = 142.09 Neighbor list builds = 0 Dangerous builds = 0 848 -3422.34178306572 eV 2.30238523973271 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26