Hi,
I'll try to work on a patch for cpptraj today (the GitHub version
shouldn't have this issue). In the meantime, your best bet is to
probably disable the cpptraj build. Change the following lines (around
line 483) in $AMBERHOME/AmberTools/src/Makefile from:
# Rule for building cpptraj.
build_cpptraj: $(FFTW3)
(cd cpptraj && $(MAKE) install)
to:
# Rule for building cpptraj.
build_cpptraj: $(FFTW3)
.echo Skip cpptraj build
# (cd cpptraj && $(MAKE) install)
**Make sure you use a tab to indent the 'echo' line**.
-Dan
On Mon, Sep 30, 2019 at 7:05 AM Suman Chakrabarty
<chakrabarty.suman.gmail.com> wrote:
>
> On Sun, Sep 29, 2019 at 5:52 PM David Case <david.case.rutgers.edu> wrote:
>
> > On Sun, Sep 29, 2019, Suman Chakrabarty wrote:
> >
> > >2. I load the "PrgEnv-gnu" and use "./configure -crayxt5 gnu" (-crayxt5
> > >option is used to set the Cray environment variables: CC=cc, CXX=CC, and
> > >FC=ftn directly).
> >
> > I sounds like you don't want the "-crayxt5" option if you have enabled
> > and environment that uses GNU compilers. Have you tried that?
> >
> > >I am lost at this point and cannot convince the Amber configure script to
> > >use GNU compilers. The compilation should just work as long as the CC=cc,
> > >CXX=CC, and FC=ftn environment variables are correctly set and they seem
> > to
> > >work fine. Where do I turn off this "special" checking for Cray systems?
> >
> > Try hand-editing the config.h file that the configure script makes, and
> > changing CC,CXX,FC variables there.
>
>
>
> I tried just "./configure gnu", but still the cpptraj configuration fails
> with the message: "Error: gnu compilers specified but need cray based on
> CXX = CC"
>
> I did not find the appropriate config.h file. Would it be generated even if
> the configure script fails? If yes, what would be the path of this file? I
> searched for config.h file post-configure-failure, and I see only the
> following files, but could not figure out which one needs to be edited.
>
> sc1.SNB-XC50-login1:/lustrefs0/sc/sc1/soft/amber18> find ./ -iname config.h
>
> ./AmberTools/src/netcdf-4.6.1/config.h
>
> ./AmberTools/src/netcdf-fortran-4.4.4/config.h
>
> ./AmberTools/src/fftw-3.3/config.h
>
> ./AmberTools/src/ndiff-2.00/config.h
>
> ./AmberTools/src/emil/config.h
>
> ./AmberTools/src/mpi4py-2.0.0/src/lib-mpi/config.h
>
> ./AmberTools/src/quick/src/config/config.h
>
> ./AmberTools/src/cpptraj/src/readline/config.h
>
> ./AmberTools/src/cusplibrary-cuda9/cusp/detail/config.h
>
> Regards,
> Suman.
> _______________________________________________
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> AMBER.ambermd.org
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Received on Mon Sep 30 2019 - 05:00:02 PDT
