I’m using TIP4P water model in lammps with hybrid pair styles, but it stops at PPPM initialization…
can anyone check my input file and give me some suggestions?
following is part of my input file:
I'm using TIP4P water model in lammps with hybrid pair styles, but it stops
at PPPM initialization...
can anyone check my input file and give me some suggestions?
you would have to change the PPPM::init() for your specific needs.
if you have a closer look, you will see that this method uses the
Pair::extract() method to retrieve the information about atom, bond,
and angle type for the tip4p water from the pair style, but the hybrid
pair style cannot safely forward that information (since not all pair
styles have it, unlike the coulomb cutoff).
the cleanest way to implement this would probably be to
add optional flags to pppm/tip4p to set the typeO, typeH,
typeA, and typeB variables directly.
cheers,
axel.
if you have a closer look, you will see that this method uses the
Pair::extract() method to retrieve the information about atom, bond,
and angle type for the tip4p water from the pair style, but the hybrid
pair style cannot safely forward that information (since not all pair
styles have it, unlike the coulomb cutoff).
This should work just fine. Pair hybrid passes thru the requests
that pppm/tip4p wants to each sub-style and the TIP4P pair
style will return the right thing. I verified this with the
script lines you posted.
it stops at PPPM initialization...
What error are you getting? Or is something crashing?
Perhaps you should post your entire input script with
a small data file.
Steve