Hello Amber Community!
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
I have the problem however that at step 2.7 - which is the MPI configuration - I always get these errors during the ./run_cmake process:
-- Could NOT find MPI_C (missing: MPI_C_WORKS)
-- Could NOT find MPI_CXX (missing: MPI_CXX_WORKS)
-- Could NOT find MPI_Fortran (missing: MPI_Fortran_WORKS)
-- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND)
CMake Error at cmake/MPIConfig.cmake:12 (message):
You requested MPI, but the MPI C library was not found. Please install one
and try again, or set MPI_C_INCLUDE_PATH and MPI_C_LIBRARIES to point to
your MPI.
Call Stack (most recent call first):
CMakeLists.txt:117 (include)
This issue unfortunately persists despite me having made the following adjustments to the script:
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
I have been told from a coworker that I may need to create some sort of conda environment first before I can get amber to run? This was not explicitly mentioned in the installation pdf, so could I get some ""official"" advice on how to get this installation to work?
Best
Florian
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Received on Tue Aug 06 2024 - 09:30:02 PDT
