89 lines
3.2 KiB
Plaintext
89 lines
3.2 KiB
Plaintext
LAMMPS (12 Jan 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.data
|
|
Reading data file ...
|
|
orthogonal box = (0 0 0) to (26.88 26.88 26.88)
|
|
1 by 1 by 1 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 hardy
|
|
Constructing ATC transfer (hardy)
|
|
atomPE compute created with ID: 3
|
|
fix_modify ATC fem create mesh 1 1 1 box p p p
|
|
ATC:: created FEM Mesh with 8 Global Nodes, 1 Unique Nodes, and 1 Elements
|
|
fix_modify ATC atom_element_map eulerian 100
|
|
fix_modify ATC transfer fields none
|
|
fix_modify ATC transfer fields add density energy stress temperature
|
|
fix_modify ATC transfer output nvtFE 100 text
|
|
ATC:: Warning : text output can create _LARGE_ files
|
|
|
|
thermo 100
|
|
compute_modify thermo_temp extra 0
|
|
thermo_style custom step temp etotal ke pe press
|
|
log nvt.log
|
|
|
|
timestep 4.0
|
|
reset_timestep 0
|
|
fix NVT all nvt temp 30 30 10 drag 0.2 tchain 1
|
|
run 1000
|
|
Setting up run ...
|
|
ATC:: computing bond matrix ...........done
|
|
ATC:: conversion factor for energy/vol -> stress 68568.4
|
|
ATC:: cutoff radius 13
|
|
Memory usage per processor = 4.5546 Mbytes
|
|
Step Temp TotEng KinEng PotEng Press
|
|
0 31.104176 -898.55796 46.35782 -944.91578 -584.20571
|
|
ATC:: computing bond matrix ...........done
|
|
100 29.954062 -903.43223 44.643685 -948.07591 -646.45662
|
|
ATC:: computing bond matrix ...........done
|
|
200 29.952147 -900.39726 44.640831 -945.03809 -583.44492
|
|
ATC:: computing bond matrix ...........done
|
|
300 29.91148 -902.38105 44.58022 -946.96127 -626.6874
|
|
ATC:: computing bond matrix ...........done
|
|
400 29.936718 -900.07678 44.617835 -944.69461 -580.74144
|
|
ATC:: computing bond matrix ...........done
|
|
500 29.952289 -899.58418 44.641042 -944.22522 -570.0108
|
|
ATC:: computing bond matrix ...........done
|
|
600 29.980195 -901.64307 44.682633 -946.3257 -614.13849
|
|
ATC:: computing bond matrix ...........done
|
|
700 29.88447 -901.31686 44.539965 -945.85683 -604.74508
|
|
ATC:: computing bond matrix ...........done
|
|
800 29.876839 -900.32866 44.528592 -944.85725 -587.67852
|
|
ATC:: computing bond matrix ...........done
|
|
900 29.966977 -899.86769 44.662933 -944.53062 -581.80498
|
|
ATC:: computing bond matrix ...........done
|
|
1000 29.907621 -901.57887 44.574469 -946.15334 -613.00908
|
|
Loop time of 65.0846 on 1 procs for 1000 steps with 500 atoms
|
|
|
|
Pair time (%) = 4.38716 (6.7407)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0962148 (0.14783)
|
|
Outpt time (%) = 0.000242472 (0.000372548)
|
|
Other time (%) = 60.601 (93.1111)
|
|
|
|
Nlocal: 500 ave 500 max 500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 4130 ave 4130 max 4130 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 91149 ave 91149 max 91149 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 182298 ave 182298 max 182298 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 182298
|
|
Ave neighs/atom = 364.596
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|