[Pw_forum] Installing Quantum ESPRESSO on Windows

[Axel Kohlmeyer]

On Wed, Apr 26, 2017 at 7:49 AM, Wilbert James Futalan <
wilbert.james.futalan at gmail.com> wrote:

> Hi all!
>
> I understand that installing Quantum ESPRESSO on Windows has its cons, but
> I would like to know if it's possible to install v. 6.0 in Windows.
>
> For the time being, I decided to install 5.3.0 because it's the latest
> version with the Windows .exe installer. I also tried to install MPICH so I
> can use multiple cores; unfortunately, its latest versions are in .tar.gz
> format. I want to avoid installing v. 1.4 of MPICH (
> http://www.mpich.org/static/downloads/1.4.1p1/) . I have come up with two
> possible solutions, but I do not know how to implement any of them:
>
> a) convert .tar.gz to .msi format.
>


> b) use Microsoft MPI v8 (https://www.microsoft.com/en-
> us/download/details.aspx?id=54607). I suppose that the syntax would not
> be
> mpiexec -localonly # pw... but something else.
>
> Can anyone advise me what to do?
>

​neither your option a) nor your option b)​ are practical.

the .tar.gz packages you are talking about contain source code, not
binaries. so you'd have to compile MPI for yourself.
doing this is a highly non-trivial and complicated process and that is the
main reason, why there are so few binary packages for MPI on windows. both,
MPICH and OpenMPI have abandoned them, as it takes too much effort for too
few active users.

the Microsoft MPI package has the issue, that you need to use microsoft's
compilers, but those lack a fortran compiler and thus are useless to
compile QE.

the "old" v1.4 binary version of MPICH is still providing all of the MPI
that is required by QE, so why not use it?
that package is also compatible with GNU compilers for windows (either
Cygwin or MingGW) and for a native compilation on windows, probably having
a Cygwin setup should be your best option.

another option worth considering is to install the native linux client for
windows (if you are running windows 10) and then compile/install an ubuntu
linux executable.

​another option would be to install/use a linux virtual machine. that will
most certainly make the compilation/installation part simpler, as you would
not have to deal with linux/windows portability issues. as somebody who has
build QE binaries for windows for several years, resolving the (often
minor) portability issues, that almost always happen when new versions of
QE are released, have been the major time drain and are the reason why
there are no new packages. it just has become too much work for no more
benefit (initially the motivation was to have binaries for tutorials where
linux was not an option, but now virtual machines have become a viable
alternative with *much* less overhead, so native windows executables are no
longer a requirement).

axel.
​




>
> Thank you.
> --
> Jim F.
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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