Re: [AMBER-Developers] Amber18/AmberTools18 release candidate 1

From: Josh Berryman <the.real.josh.berryman.gmail.com>
Date: Tue, 13 Mar 2018 09:47:22 +0100

>>I'm thinking we may just disable the legacy cygwin build

I can confirm that the OS-as-an-app ubuntu install for windows 10 actually
works, although you need a separate install of an X server. I am using it
for teaching purposes. Some kinks, but runs faster than cygwin (and
installs *much* faster) to much the same effect.

Haven't tried MPI yet.
gcc, gnu make, python / scipy / numpy all work.

With a separate X server some graphical applications work:
 (no for firefox and chromium, but yes for gedit and evince, haven't tried
xleap).

https://www.howtogeek.com/249966/how-to-install-and-use-the-linux-bash-shell-on-windows-10/

Josh



On 12 March 2018 at 17:00, David A Case <david.case.rutgers.edu> wrote:

> On Mon, Mar 12, 2018, Ilyas Yildirim wrote:
> >
> > I have tried to compile the code in Windows 10/Cygwin.
>
> Thanks for your comments. I'm thinking we may just disable the legacy
> cygwin build, although I'm open to counter-arguments from people that
> find cygwin useful.
>
> I think(?) we have a working Windows build via cmake. You might try
> this (probably in a fresh directory):
>
> cd amber18
> ./configure_cmake --full-help
>
> and follow the instructions. There is a -windows flag that will build
> amber without needing cygwin. (There is also a -cygwin flag, but there
> is a "TODO" comment in the script that indicates it hasn't been tested,
> and is unlikely to work.) I think this is our best shot at having Windows
> capability in the upcoming release. [Caveat: I've not tested these, and
> the whole cmake system will probably need to be marked as "experimental"
> at release time.]
>
> >
> >
> > 1. The notes are still saying "amber 16" within at least the
> > configure scripts. These should be changed to "amber 18".
>
> Should be fixed in the next RC.
>
> > 2. When one tries to compile the code using "./configure -cygwin
> > --with-python /usr/bin/python gnu", cpptraj is being compiled using
> > the following FLAGS: "LDFLAGS= -L/programs/amber18/lib -lnetcdf -lbz2
> > -lz xdrfile/libxdrfile.a -static -lquadmath". This would not compile
> > cpptraj except removing the "-static" option.
>
> Noted.
>
> > There is the WSL option of Windows 10, where one can
> > have Ubuntu installed, but it is not as efficient as Cygwin as of
> > now. It has some issues, which requires the developers of WSL to fix.
>
> Do you know what causes the inefficiencies, or what the issues are? This
> path appeared to work for me a while ago (compiled OK and passed the
> tests--I didn't run any benchmarks.) If it is not a good way to go, we
> should update the web pages.
>
> > 4. The parallel installation yields errors in cpptraj:
> >
> > ./configure -cygwin -mpi --with-python /usr/bin/python gnu
> >
> >
> > Configuring CPPTRAJ...
> > CPPTRAJ configure failed. Check '/programs/amber18/AmberTools/src/cpptraj_config.log'
> for details.
> > Configure failed due to the errors above!
> >
> > Error: MPI not currently supported on Windows.
> >
> > I am not sure why cpptraj would not compile with -mpi, but if that is
> > the case the rest of the code should still compile with the -mpi option.
>
> Agreed: the configure script itself needs to be told to skip cpptraj.
>
> ...thanks...dave
>
>
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Received on Tue Mar 13 2018 - 02:00:02 PDT
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