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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Received on Mon Sep 30 2019 - 04:30:02 PDT
