If I got you right, I should compile the lammps code as single core version and include OpenMPI for the routines which are in parallel. At the end for example fix nvt is running in parallel while fix-gcmc is executed serially? Have I got it right? If yes, I am satisfied that at least all the other parts of lammps are running in parallel and I can submit the sim as multi-core job.
How I can get OpenMP support by compiling the serial version, have I to add a setting in the serial Makefile?
Sorry for this possibly obvious questions but I am really not an expert on this topic.
Thank you Axel.
By the way, are you in the states? It must be very early in the morning now. I just wonder that I got an answer at this time.
Axel Kohlmeyer [email protected] 06/16/12 1:51 PM >>>
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.