LAMMPS (30 Aug 2013) units real atom_style atomic variable L equal 6 variable w equal 2 lattice fcc 5.405 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 5.405 5.405 5.405 region BOX block -$L $L -$L $L -$w $w region BOX block -6 $L -$L $L -$w $w region BOX block -6 6 -$L $L -$w $w region BOX block -6 6 -6 $L -$w $w region BOX block -6 6 -6 6 -$w $w region BOX block -6 6 -6 6 -2 $w region BOX block -6 6 -6 6 -2 2 boundary f f p create_box 1 BOX Created orthogonal box = (-32.43 -32.43 -10.81) to (32.43 32.43 10.81) 2 by 2 by 1 MPI processor grid create_atoms 1 region BOX Created 2304 atoms mass 1 39.95 pair_style lj/cut 13.5 pair_coeff 1 1 .238 3.405 13.5 group internal region BOX 2304 atoms in group internal fix AtC internal atc hardy ATC: constructing kernel field estimate ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify AtC kernel quartic_sphere 5.0 fix_modify AtC mesh read gaussianIC2d_tet.mesh ATC: read 485 nodes ATC: read 1856 TET4 elements ATC: created nodeset 11 with 32 nodes ATC: created nodeset 12 with 32 nodes ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive fix_modify AtC fields add mass_density fix_modify AtC output kernel2d_tetFE 1 full_text binary ATC: Warning : text output can create _LARGE_ files ATC: output custom names: thermo_style custom step cpu temp timestep 0.0 thermo 1 run 2 Setting up run ... Memory usage per processor = 603.85 Mbytes Step CPU Temp 0 0 0 1 0.004981041 0 2 0.014793873 0 Loop time of 0.0148094 on 4 procs for 2 steps with 2304 atoms Pair time (%) = 0.00903654 (61.0188) Neigh time (%) = 0 (0) Comm time (%) = 0.000729501 (4.92592) Outpt time (%) = 0.00340539 (22.9948) Other time (%) = 0.001638 (11.0605) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 2664 ave 2664 max 2664 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 91072 ave 92484 max 89660 min Histogram: 1 1 0 0 0 0 0 0 1 1 FullNghs: 182144 ave 182144 max 182144 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728576 Ave neighs/atom = 316.222 Neighbor list builds = 0 Dangerous builds = 0