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 -57.6156 0) to (35.28 57.6156 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69032 5.57535 5.97408 Created 1493 atoms create_atoms CPU = 0.000447035 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69032 5.57535 5.97408 Created 1493 atoms create_atoms CPU = 0.000355005 secs 1493 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 = 10 32 3 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 43 atoms, new total = 2943 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 = 10 32 3 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) = 6.113 | 6.113 | 6.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11672.575 0 -11672.575 584.96089 793 0 -11901.739 0 -11901.739 -72834.913 Loop time of 19.1519 on 1 procs for 793 steps with 2943 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11672.5750101 -11901.7310987 -11901.7387235 Force two-norm initial, final = 49.8985 0.270104 Force max component initial, final = 9.69051 0.0386159 Final line search alpha, max atom move = 0.787136 0.0303959 Iterations, force evaluations = 793 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.739 | 18.739 | 18.739 | 0.0 | 97.84 Neigh | 0.22677 | 0.22677 | 0.22677 | 0.0 | 1.18 Comm | 0.091685 | 0.091685 | 0.091685 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0943 | | | 0.49 Nlocal: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 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: 405320 ave 405320 max 405320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405320 Ave neighs/atom = 137.723 Neighbor list builds = 19 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 : 793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.498 | 6.498 | 6.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 793 0 -11901.739 0 -11901.739 -72834.913 36430.203 846 0 -11965.247 0 -11965.247 -20415.135 35243.516 Loop time of 0.716103 on 1 procs for 53 steps with 2943 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11901.7387235 -11965.2412583 -11965.2471552 Force two-norm initial, final = 2616.13 17.0166 Force max component initial, final = 2597.95 11.9895 Final line search alpha, max atom move = 0.000441001 0.0052874 Iterations, force evaluations = 53 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68868 | 0.68868 | 0.68868 | 0.0 | 96.17 Neigh | 0.0094271 | 0.0094271 | 0.0094271 | 0.0 | 1.32 Comm | 0.0031762 | 0.0031762 | 0.0031762 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01482 | | | 2.07 Nlocal: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9508 ave 9508 max 9508 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: 411992 ave 411992 max 411992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411992 Ave neighs/atom = 139.99 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 = 10 32 3 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) = 6.635 | 6.635 | 6.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11965.247 0 -11965.247 -20415.135 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2943 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: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9444 ave 9444 max 9444 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: 416556 ave 416556 max 416556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416556 Ave neighs/atom = 141.541 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) = 6.635 | 6.635 | 6.635 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 -11965.247 -11965.247 33.479027 115.23129 9.1355766 -20415.135 -20415.135 432.18475 -61121.932 -555.65676 2.2377624 4889.1647 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2943 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: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208278 ave 208278 max 208278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416556 ave 416556 max 416556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416556 Ave neighs/atom = 141.541 Neighbor list builds = 0 Dangerous builds = 0 2943 -11965.2471551518 eV 2.23776241424469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26