[CP2K:7462] parallel cp2k under Windows

Iain Bethune ibet... at epcc.ed.ac.uk
Mon Feb 29 09:43:40 CET 2016


Hi Dariusz,

If you just want to use multi-core CPUs then an easy way to get started is to compile yourself an OpenMP (cp2k.ssmp) binary.  Basically all you need to do is all the -fopenmp flag to the compiler and linker, and link thread-aware versions of libraries e.g. FFTW.  There are examples in the cp2k/arch directory.

If you want to have an MPI parallel version (cp2k.popt), then you need to have an MPI library, Scalapack/BLACS libraries available.  Add -D__parallel and -D__SCALAPACK to your DFLAGS, set FC and LD to your mpi compiler/wrapper (usually called mpif90), and add the scalapack library to LIBS.  Exactly what is needed depends on what MPI you have installed.  OpenMPI and MPICH are commonly used, if you have something else on Windows you might be a bit on your own, sorry!

Finally, it’s worth saying that even once you get your binary, be sure to run the regression tests since we don’t routinely test on Windows, it is possible there might be some bugs.

- Iain

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Iain Bethune
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> On 28 Feb 2016, at 16:26, po... at univ.rzeszow.pl wrote:
> 
> I am wonder if anyone managed to compile parallel (!) cp2k for MSWindows 64. Unfortunately pretty nice cluster at my university works under windows.  I did some compilation of cp2k under cygwin getting serial binary (cp2k.sopt). It works nicely but for jobs like band(neb)-calculations is not able to use multicore processors. I will be very happy if someone can give me some hints.
> 
> Dariusz 
> 
> 
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