On Tue, Aug 06, 2024, Pertschy, Florian via AMBER wrote:
>
>I'm currently trying to install Amber24 + AmberTools24 on a debian
>cluster. For that I am following the installation process as described in
>the Amber24.pdf
>
>
>MPI_INCLUDE_PATH=/usr/include
>MPI_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu
># Assume this is Linux:
>
> export MPI_C_INCLUDE_PATH=$MPI_INCLUDE_PATH
> export MPI_C_LIBRARIES=$MPI_LIBRARY_PATH/libmpi.so
> export MPI_CXX_INCLUDE_PATH=$MPI_INCLUDE_PATH
> export MPI_CXX_LIBRARIES=$MPI_LIBRARY_PATH/libmpi.so
> export MPI_Fortran_INCLUDE_PATH=$MPI_INCLUDE_PATH
> export MPI_Fortran_LIBRARIES=$MPI_LIBRARY_PATH/libmpi.so
>
> cmake $AMBER_PREFIX/amber24_src \
> -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24 \
> -DCOMPILER=GNU \
> -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
> -DCMAKE_C_COMPILER=/usr/bin/mpicc \
> -DCMAKE_CXX_COMPILER=/usr/bin/mpicxx \
> -DCMAKE_Fortran_COMPILER=/usr/bin/mpif90 \
> -DDOWNLOAD_MINICONDA=TRUE \
> 2>&1 | tee cmake.log
>
>Paths chosen were because of:
>
>(base) -bash-5.2$ which mpicc
>/usr/bin/mpicc
>(base) -bash-5.2$ mpicc -show
>gcc -Wl,-z,relro -I/usr/include/x86_64-linux-gnu/mpich -L/usr/lib/x86_64-linux-gnu -lmpich
If you have mpicc in your PATH, that should be enough. What happens if you
drastically simplify your run_cmake script:
># Assume this is Linux:
>
> cmake $AMBER_PREFIX/amber24_src \
> -DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24 \
> -DCOMPILER=GNU \
> -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
> -DDOWNLOAD_MINICONDA=TRUE \
> 2>&1 | tee cmake.log
The intent(!) is that the mpicc and mpif90 in your PATH should be enough.
You don't need any conda environment -- this is non-conda build.
As Tim Geise mentioned, you may need to try -DCOMPILER=MANUAL; but then it
might be necessary to specify both serial and mpi compilers. If you haven't
tried to ask CMake to just use what it finds in your PATH, that's worth a
try.
In my (limited) experience, I can change which MPI stack to use by just
changing which mpicc shows up first in my PATH. But that doens't mean that
this will work for everyone.
...hope this helps...dac
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Received on Tue Aug 06 2024 - 14:00:02 PDT
