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 -69.9923 0) to (40.408 69.9923 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.96183 5.35432 6.33647 Created 1466 atoms create_atoms CPU = 0.000540972 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.96183 5.35432 6.33647 Created 1466 atoms create_atoms CPU = 0.000468016 secs 1466 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 = 12 39 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 = 2900 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 = 12 39 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) = 6.211 | 6.211 | 6.211 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11531.785 0 -11531.785 -1032.6168 697 0 -11756.687 0 -11756.687 -71315.078 Loop time of 16.6971 on 1 procs for 697 steps with 2900 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11531.7849487 -11756.6755786 -11756.6872159 Force two-norm initial, final = 28.0766 0.324457 Force max component initial, final = 5.72626 0.0220785 Final line search alpha, max atom move = 1 0.0220785 Iterations, force evaluations = 697 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.332 | 16.332 | 16.332 | 0.0 | 97.81 Neigh | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.94 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08838 | | | 0.53 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11438 ave 11438 max 11438 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: 390374 ave 390374 max 390374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390374 Ave neighs/atom = 134.612 Neighbor list builds = 15 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 : 697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.593 | 6.593 | 6.593 Mbytes Step Temp E_pair E_mol TotEng Press Volume 697 0 -11756.687 0 -11756.687 -71315.078 35842.217 729 0 -11788.324 0 -11788.324 -17314.354 34500.388 Loop time of 0.470951 on 1 procs for 32 steps with 2900 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 = -11756.6872159 -11788.3226032 -11788.3239945 Force two-norm initial, final = 2068.04 10.857 Force max component initial, final = 1782.16 8.08984 Final line search alpha, max atom move = 0.000236055 0.00190965 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44593 | 0.44593 | 0.44593 | 0.0 | 94.69 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 2.48 Comm | 0.0027757 | 0.0027757 | 0.0027757 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01057 | | | 2.24 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11688 ave 11688 max 11688 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: 406640 ave 406640 max 406640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406640 Ave neighs/atom = 140.221 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 = 11 39 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) = 6.73 | 6.73 | 6.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11788.324 0 -11788.324 -17314.354 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11651 ave 11651 max 11651 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: 406948 ave 406948 max 406948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406948 Ave neighs/atom = 140.327 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) = 6.73 | 6.73 | 6.73 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 -11788.324 -11788.324 39.151365 139.9846 6.2950154 -17314.354 -17314.354 364.00394 -52515.436 208.36897 2.2887907 7599.732 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2900 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 | | 1.192e-06 | | |100.00 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11651 ave 11651 max 11651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203474 ave 203474 max 203474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406948 ave 406948 max 406948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406948 Ave neighs/atom = 140.327 Neighbor list builds = 0 Dangerous builds = 0 2900 -11788.3239945201 eV 2.28879072983181 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26