Wtrlt: RE: [EXTERNAL] Re: gcmc for water

Dear Paul,

I sent my code yesterday evening to your email address, however it seems that you do not receive it. I resend it now to the lammps mailing list. My code is at the moment only suitable for water molecules, for molecules in general it has to be adapted. However, I think that many lammps users could be interested in this version, since it can be used to study adsorption of water at substrates as well as formation of water bridges between particles to study the influence of humid air on particle agglomeration, the behavior of water in a cavities etc. Unfortunately, for this systems one needs big system sizes, since the water vapor density is very low making it necessary to run the sims on more than one core.
I do not need the code completely in parallel, but at least like your version, such that one can start it together with fix nvt on several cores.

Best regards
Sabine

data_water_equi (19 KB)

fix_gcmc_molecule.cpp (38.2 KB)

fix_gcmc_molecule.h (2.94 KB)

in.test (1.12 KB)

sabine,

[...]

of water in a cavities etc. Unfortunately, for this systems one needs big
system sizes, since the water vapor density is very low making it necessary
to run the sims on more than one core.

you do not necessarily need an MPI parallel version for that.
you can compile a serial version and include GPU acceleration
and/or OpenMP support through the respective packages.
this way the time consuming force calculation can run faster, too.

I do not need the code completely in parallel, but at least like your
version, such that one can start it together with fix nvt on several cores.

if you want an MPI-parallel version it is all-or-nothing.
with the domain decomposition based parallelization,
the issues are not directly in your code, but the changes
it causes to the management of particles, which require
communication and extra bookkeeping.

axel.