LAMMPS (30 Aug 2013) dimension 3 boundary p p p lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.376 5.376 5.376 region box block 0 5 0 5 0 5 read_data nvt.init Reading data file ... orthogonal box = (0 0 0) to (26.88 26.88 26.88) 1 by 2 by 2 MPI processor grid 500 atoms 500 velocities pair_style lj/cut 13.0 pair_coeff 1 1 0.2381 3.405 group internal region box 500 atoms in group internal fix ATC internal atc field ATC: constructing shape function field estimate ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify ATC mesh create 1 1 1 box p p p ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements fix_modify ATC atom_element_map eulerian 100 fix_modify ATC fields none fix_modify ATC fields add mass_density energy stress temperature kinetic_temperature fix_modify ATC fields add velocity thermal_energy kinetic_energy fix_modify ATC output nvtFE 100 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: fix PP internal atc field ATC: constructing shape function field estimate ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify PP filter type step # defaults to running fix_modify PP filter on fix_modify PP mesh create 1 1 1 box p p p ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements fix_modify PP atom_element_map eulerian 100 fix_modify PP fields add mass_density energy stress temperature kinetic_temperature fix_modify PP fields add velocity thermal_energy kinetic_energy fix_modify PP output nvtPP 100 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: thermo 100 compute_modify thermo_temp extra 0 thermo_style custom step temp etotal ke pe press vol timestep 4.0 reset_timestep 0 # NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc fix NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1 log nvt.log run 1000 Setting up run ... ATC: computing bond matrix ...........done ATC: computing bond matrix ...........done Memory usage per processor = 40.9608 Mbytes Step Temp TotEng KinEng PotEng Press Volume 0 31.104176 -898.55796 46.35782 -944.91578 -584.20571 19421.725 100 29.954062 -903.43223 44.643685 -948.07591 -646.45662 19421.725 200 29.952147 -900.39726 44.640831 -945.03809 -583.44492 19421.725 300 29.91148 -902.38105 44.58022 -946.96127 -626.6874 19421.725 400 29.936718 -900.07678 44.617835 -944.69461 -580.74144 19421.725 500 29.952289 -899.58418 44.641042 -944.22522 -570.0108 19421.725 600 29.980195 -901.64307 44.682633 -946.3257 -614.13849 19421.725 700 29.88447 -901.31686 44.539965 -945.85683 -604.74508 19421.725 800 29.876839 -900.32866 44.528592 -944.85725 -587.67852 19421.725 900 29.966977 -899.86769 44.662933 -944.53062 -581.80498 19421.725 1000 29.907621 -901.57887 44.574469 -946.15334 -613.00908 19421.725 Loop time of 1.44902 on 4 procs for 1000 steps with 500 atoms Pair time (%) = 0.747129 (51.5609) Neigh time (%) = 0 (0) Comm time (%) = 0.295985 (20.4265) Outpt time (%) = 0.00255066 (0.176027) Other time (%) = 0.403357 (27.8365) Nlocal: 125 ave 129 max 121 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 2563 ave 2567 max 2559 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 22787.2 ave 23476 max 22083 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 45574.5 ave 47047 max 44066 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 182298 Ave neighs/atom = 364.596 Neighbor list builds = 0 Dangerous builds = 0