5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
93 lines
3.7 KiB
Plaintext
93 lines
3.7 KiB
Plaintext
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
|