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 -63.3684 0) to (25.8685 63.3684 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20845 5.49161 5.97408 Created 1206 atoms create_atoms CPU = 0.000394106 secs 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20845 5.49161 5.97408 Created 1206 atoms create_atoms CPU = 0.000314951 secs 1206 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 35 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 44 atoms, new total = 2368 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 35 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) = 6.037 | 6.037 | 6.037 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9417.3504 0 -9417.3504 -4364.447 865 0 -9562.3847 0 -9562.3847 -64972.955 Loop time of 16.9998 on 1 procs for 865 steps with 2368 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 = -9417.35037729 -9562.37727443 -9562.38469033 Force two-norm initial, final = 9.04437 0.265998 Force max component initial, final = 1.04426 0.0273081 Final line search alpha, max atom move = 1 0.0273081 Iterations, force evaluations = 865 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.716 | 16.716 | 16.716 | 0.0 | 98.33 Neigh | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.66 Comm | 0.089139 | 0.089139 | 0.089139 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08183 | | | 0.48 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8366 ave 8366 max 8366 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: 324666 ave 324666 max 324666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324666 Ave neighs/atom = 137.106 Neighbor list builds = 13 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 : 865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.04 | 6.04 | 6.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 865 0 -9562.3847 0 -9562.3847 -64972.955 29379.027 915 0 -9605.9991 0 -9605.9991 -22806.982 28557.052 Loop time of 0.521547 on 1 procs for 50 steps with 2368 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 = -9562.38469033 -9605.99440887 -9605.99909425 Force two-norm initial, final = 1862.97 14.6163 Force max component initial, final = 1859.19 9.87462 Final line search alpha, max atom move = 9.16342e-05 0.000904853 Iterations, force evaluations = 50 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49752 | 0.49752 | 0.49752 | 0.0 | 95.39 Neigh | 0.010143 | 0.010143 | 0.010143 | 0.0 | 1.94 Comm | 0.0027156 | 0.0027156 | 0.0027156 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01117 | | | 2.14 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8667 ave 8667 max 8667 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: 331044 ave 331044 max 331044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331044 Ave neighs/atom = 139.799 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 = 7 35 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) = 6.177 | 6.177 | 6.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9605.9991 0 -9605.9991 -22806.982 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8669 ave 8669 max 8669 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: 333360 ave 333360 max 333360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333360 Ave neighs/atom = 140.777 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) = 6.177 | 6.177 | 6.177 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 -9605.9991 -9605.9991 24.650691 126.7368 9.140744 -22806.982 -22806.982 -527.92781 -67414.968 -478.05125 2.3332397 5810.2436 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8669 ave 8669 max 8669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166680 ave 166680 max 166680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333360 ave 333360 max 333360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333360 Ave neighs/atom = 140.777 Neighbor list builds = 0 Dangerous builds = 0 2368 -9605.99909425116 eV 2.3332397349881 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