[QE-developers] building gpu version on rhel 9

[Lee Latham]

Thanks for that!  I added the location of nvfortran to my $PATH, and I got
a little further but now configure stops at:

using F90... nvfortran
setting FFLAGS... -fast -mp
setting F90FLAGS... -fast -Mcache_align -Mpreprocess -Mlarge_arrays -mp
setting FFLAGS_NOOPT... -O0
setting FFLAGS_NOMAIN... -Mnomain
setting CPP... cpp
setting CPPFLAGS... -P -traditional -Uvector
setting LD... nvfortran
setting LDFLAGS... -mp
checking whether Fortran compiler accepts -cuda -gpu=cuda12.2... no
configure: error: You do not have the cudafor module. Are you using NVHPC
compiler?

it's finding nvfortran, but it doesn't seem to like the flags?

On Tue, Oct 21, 2025 at 1:53 AM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> Hi
>
> yes, this is (still) the right venue.
>
> In the main repository, the only supported GPU hardware/software combo
> is NVidia GPUs + NVidia hpc_sdk (nvfortran compiler). "configure
> --with-cuda ..." assumes that you have the nvfortran compiler (v.21.7 or
> later, this is the check that fails).
>
> If you have evidence that gfortran can now support NVidia GPUs via
> OpenACC, you may try it, but you should start from a make.inc file for
> gfortran and add the needed options.
>
> Paol
>
> On 10/20/2025 11:09 PM, Lee Latham wrote:
> >
> > Hi there,
> > I'm sorry if this isn't the right venue to ask but I can't seem to find
> > anything more appropriate.  I'm getting an odd configure failure telling
> > me my compiler is too old...but, which one?  I can't identify a typical
> > compiler that is even close to the version number required.  Any input
> > would be appreciated!  some output below:
> >
> > checking whether cc accepts -g... yes
> > checking for cc option to accept ISO C89... none needed
> > setting CC... cc
> > setting CFLAGS... -O3
> > using F90... gfortran
> > setting FFLAGS... -O3 -g -fallow-argument-mismatch -fopenmp
> > setting F90FLAGS... $(FFLAGS) -cpp -fopenmp
> > setting FFLAGS_NOOPT... -O0 -g
> > setting CPP... cpp
> > setting CPPFLAGS... -P -traditional -Uvector
> > setting LD... gfortran
> > setting LDFLAGS... -g -pthread -fopenmp
> > configure: WARNING: Compiler version too old, use at least 21.7
> > configure: error: Compiler version too old, use at least 21.7
> > [root at pn1tb qe-7.5]# gcc --version
> > gcc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)
> > Copyright (C) 2021 Free Software Foundation, Inc.
> > This is free software; see the source for copying conditions.  There is
> NO
> > warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR
> PURPOSE.
> >
> >
> > [root at pn1tb qe-7.5]# gfortran --version
> > GNU Fortran (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)
> > Copyright (C) 2021 Free Software Foundation, Inc.
> > This is free software; see the source for copying conditions.  There is
> NO
> > warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR
> PURPOSE.
> >
> >
> > [root at pn1tb qe-7.5]# cc --version
> > cc (GCC) 11.5.0 20240719 (Red Hat 11.5.0-5)
> > Copyright (C) 2021 Free Software Foundation, Inc.
> > This is free software; see the source for copying conditions.  There is
> NO
> > warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR
> PURPOSE.
> >
> >
> >
> > ________________________________________________
> > The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
> > _______________________________________________
> > developers mailing list
> > developers at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/developers
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
>
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