Hi,
I have seen some chatter about this on the list, so I'd just like to
post the recipe that worked for me on M2. It turned out to be very
simple, but it only looks simple after lots of iterations. :) Building
the serial version is out of the box, but for some reason moft cannot be
built with either internal or external boost. These are the CMake
settings in run_cmake. I just had to install cmake and gfortran (via
brew).
# For macOS:
if [ -x /opt/homebrew/bin/cmake ]; then
cmake=/opt/homebrew/bin/cmake
else
cmake=cmake
fi
$cmake $AMBER_PREFIX/amber22_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber22_install \
-DCOMPILER=CLANG -DBLA_VENDOR=Apple \
-DDISABLE_TOOLS="moft" \
-DMPI=FALSE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE \
2>&1 | tee cmake.log
else
The MPI version is more challenging, and in my experience I could not
get it to work with either mpich or openmpi that I built inside
amber22_src. I always had trouble with mpi4py. For me the solution was
to install both open-mpi and mpi4py with brew. mpi4py installs open-mpi,
but I needed the extra step to get the necessary links for cmake to
work.
brew install open-mpi
brew install mpi4py
ll /opt/homebrew/bin/mpi*
lrwxr-xr-x 1 istvankolossvary admin 35 Feb 9 00:35
/opt/homebrew/bin/mpic++ -> ../Cellar/open-mpi/5.0.1/bin/mpic++
lrwxr-xr-x 1 istvankolossvary admin 34 Feb 9 00:35
/opt/homebrew/bin/mpicc -> ../Cellar/open-mpi/5.0.1/bin/mpicc
lrwxr-xr-x 1 istvankolossvary admin 35 Feb 9 00:35
/opt/homebrew/bin/mpicxx -> ../Cellar/open-mpi/5.0.1/bin/mpicxx
lrwxr-xr-x 1 istvankolossvary admin 36 Feb 9 00:35
/opt/homebrew/bin/mpiexec -> ../Cellar/open-mpi/5.0.1/bin/mpiexec
lrwxr-xr-x 1 istvankolossvary admin 35 Feb 9 00:35
/opt/homebrew/bin/mpif77 -> ../Cellar/open-mpi/5.0.1/bin/mpif77
lrwxr-xr-x 1 istvankolossvary admin 35 Feb 9 00:35
/opt/homebrew/bin/mpif90 -> ../Cellar/open-mpi/5.0.1/bin/mpif90
lrwxr-xr-x 1 istvankolossvary admin 36 Feb 9 00:35
/opt/homebrew/bin/mpifort -> ../Cellar/open-mpi/5.0.1/bin/mpifort
lrwxr-xr-x 1 istvankolossvary admin 35 Feb 9 00:35
/opt/homebrew/bin/mpirun -> ../Cellar/open-mpi/5.0.1/bin/mpirun
ll /opt/homebrew/lib/libmpi*
lrwxr-xr-x 1 istvankolossvary admin 44 Feb 9 00:35
/opt/homebrew/lib/libmpi.40.dylib ->
../Cellar/open-mpi/5.0.1/lib/libmpi.40.dylib
lrwxr-xr-x 1 istvankolossvary admin 41 Feb 9 00:35
/opt/homebrew/lib/libmpi.dylib ->
../Cellar/open-mpi/5.0.1/lib/libmpi.dylib
lrwxr-xr-x 1 istvankolossvary admin 50 Feb 9 00:35
/opt/homebrew/lib/libmpi_mpifh.40.dylib ->
../Cellar/open-mpi/5.0.1/lib/libmpi_mpifh.40.dylib
lrwxr-xr-x 1 istvankolossvary admin 47 Feb 9 00:35
/opt/homebrew/lib/libmpi_mpifh.dylib ->
../Cellar/open-mpi/5.0.1/lib/libmpi_mpifh.dylib
lrwxr-xr-x 1 istvankolossvary admin 62 Feb 9 00:35
/opt/homebrew/lib/libmpi_usempi_ignore_tkr.40.dylib ->
../Cellar/open-mpi/5.0.1/lib/libmpi_usempi_ignore_tkr.40.dylib
lrwxr-xr-x 1 istvankolossvary admin 59 Feb 9 00:35
/opt/homebrew/lib/libmpi_usempi_ignore_tkr.dylib ->
../Cellar/open-mpi/5.0.1/lib/libmpi_usempi_ignore_tkr.dylib
lrwxr-xr-x 1 istvankolossvary admin 54 Feb 9 00:35
/opt/homebrew/lib/libmpi_usempif08.40.dylib ->
../Cellar/open-mpi/5.0.1/lib/libmpi_usempif08.40.dylib
lrwxr-xr-x 1 istvankolossvary admin 51 Feb 9 00:35
/opt/homebrew/lib/libmpi_usempif08.dylib ->
../Cellar/open-mpi/5.0.1/lib/libmpi_usempif08.dylib
Then, simply setting -DMPI=TRUE worked fine, both run_cmake and 'make
install' completed without issues.
Istvan
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Received on Fri Feb 09 2024 - 10:30:03 PST
