LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6583650 3.6583650 3.6583650 Created orthogonal box = (0.0000000 -38.018844 0.0000000) to (8.9611274 38.018844 5.1737093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9740849 6.3364740 5.1737093 Created 144 atoms using lattice units in orthogonal box = (0.0000000 -38.018844 0.0000000) to (8.9611274 38.018844 5.1737093) create_atoms CPU = 0.001 seconds 144 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9740849 6.3364740 5.1737093 Created 152 atoms using lattice units in orthogonal box = (0.0000000 -38.018844 0.0000000) to (8.9611274 38.018844 5.1737093) create_atoms CPU = 0.001 seconds 152 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 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 0 atoms, new total = 296 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_856295952425_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 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) = 4.460 | 4.460 | 4.460 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -522.80328 0 -522.80328 534561.11 59 0 -1184.7541 0 -1184.7541 13017.326 Loop time of 0.415926 on 1 procs for 59 steps with 296 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 = -522.803276809834 -1184.75322097476 -1184.75412870416 Force two-norm initial, final = 1088.0928 0.095291007 Force max component initial, final = 225.24758 0.010793858 Final line search alpha, max atom move = 1.0000000 0.010793858 Iterations, force evaluations = 59 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40728 | 0.40728 | 0.40728 | 0.0 | 97.92 Neigh | 0.0027684 | 0.0027684 | 0.0027684 | 0.0 | 0.67 Comm | 0.0035676 | 0.0035676 | 0.0035676 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002313 | | | 0.56 Nlocal: 296.000 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240.00 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40816.0 ave 40816 max 40816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40816 Ave neighs/atom = 137.89189 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.460 | 4.460 | 4.460 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1184.7541 0 -1184.7541 13017.326 3525.2797 93 0 -1185.7021 0 -1185.7021 -433.11356 3575.7652 Loop time of 0.15589 on 1 procs for 34 steps with 296 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 = -1184.75412870416 -1185.70102556183 -1185.70208077126 Force two-norm initial, final = 69.731940 1.7798063 Force max component initial, final = 65.813104 1.0383755 Final line search alpha, max atom move = 0.00073166308 0.00075974105 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1444 | 0.1444 | 0.1444 | 0.0 | 92.63 Neigh | 0.0054784 | 0.0054784 | 0.0054784 | 0.0 | 3.51 Comm | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004821 | | | 3.09 Nlocal: 296.000 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3221.00 ave 3221 max 3221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40864.0 ave 40864 max 40864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40864 Ave neighs/atom = 138.05405 Neighbor list builds = 2 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 22 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1185.7021 0 -1185.7021 -433.11356 Loop time of 2.071e-06 on 1 procs for 0 steps with 296 atoms 144.9% 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 | | 2.071e-06 | | |100.00 Nlocal: 296.000 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3221.00 ave 3221 max 3221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40784.0 ave 40784 max 40784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40784 Ave neighs/atom = 137.78378 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 22 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.598 | 4.598 | 4.598 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 -1185.7021 -1185.7021 8.97118 78.287215 5.0912988 -433.11356 -433.11356 -389.20493 -452.28663 -457.84911 2.4340903 144.33968 Loop time of 2.665e-06 on 1 procs for 0 steps with 296 atoms 225.1% 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 | | 2.665e-06 | | |100.00 Nlocal: 296.000 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3221.00 ave 3221 max 3221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20392.0 ave 20392 max 20392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40784.0 ave 40784 max 40784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40784 Ave neighs/atom = 137.78378 Neighbor list builds = 0 Dangerous builds = 0 296 -1185.70208077126 eV 2.43409034745589 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