The only package that had issues for me is mpi4py, but this should get
updated to mpi4 standards soon I hope. I tried by setting some symbolic
links but had no luck, so mmpbsa_py will not work.
El vie., 15 feb. 2019 a las 16:10, David A Case (<david.case.rutgers.edu>)
escribió:
> On Thu, Feb 14, 2019, Stephan Schott wrote:
>
> >OpenMPI 4 worked for me by using gcc 7 and including the
> >"--enable-mpi1-compatibility"
> >during compilation. gcc 8 is still not a supported compiler for CUDA
> afaik,
> >so you should use gcc 7 with amber anyway.
>
> I tried this: add "--enable-mpi1-compatibility" at about line 129
> of AMBERHOME/AmberTools/src/configure_openmpi. (You may also have to
> adjust
> the "mpidirs" variable at line 107 to include openmpi-4.0.0.)
>
> I then used this script with gcc 8.2 to build openmpi. Seems to work
> fine. So this looks like a workaround for now. But I hope we can
> remove reliance on this flag soon, so as to track upstream development
> more easily, because this flag is going away at some point, and because
> most package managers won't set this flag.
>
> Thanks to Stephan for this hint. Also, I may have missed gcc8-specific
> problem (I'm on OSX 10.14), so please chime in if your experience is
> different from mine.
>
> ...dac
>
>
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>
--
Stephan Schott Verdugo
Biochemist
Heinrich-Heine-Universitaet Duesseldorf
Institut fuer Pharm. und Med. Chemie
Universitaetsstr. 1
40225 Duesseldorf
Germany
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Received on Fri Feb 15 2019 - 11:30:04 PST
