Hello
I am trying to install Amber24
with GCC-11.2.0, CUDA-11.4,
and MVAPICH2-GDR-2.3.7-1.
I am unable to configure Amber
with wrapper compilers
(mpicc, mpicxx, and mpif90)
from MVAPICH2-GDR.
My approach:
Edit the run_cmake to direct
cmake-3.24.2 to use
MVAPICH2-GDR's wrapper
compilers, which were edited
so as to have cmake invoke
executables, headers, libraries
from both GCC-11.2.0 and
CUDA-11.4, via the wrappers.
I could edit the wrappers to
compile and run primitive
programs like "Hello World".
But, I am unable to configure
the build of Amber24 with the
'run_cmake' edited as below:
# Assume this is Linux:
export CC="mpicc"
export CXX="mpicxx"
export FC="mpif90"
export MV2_USE_CUDA=0
export MV2_USE_GDRCOPY=0
cmake $AMBER_PREFIX/amber24_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber24 \
-DMPI=TRUE -DCUDA=TRUE -DNCCL=TRUE \
-DMVAPICH2GDR_GPU_DIRECT_COMM=TRUE \
-DCOMPILER=MANUAL \
-DCMAKE_C_COMPILER=$CC \
-DCMAKE_CXX_COMPILER=$CXX \
-DCMAKE_Fortran_COMPILER=$FC \
-DMPI_C_INCLUDE_PATH=$MV2_INSTALL/include \
-DMPI_C_LIBRARIES=$MV2_INSTALL/lib64/libmpi.so \
-DMPI_CXX_INCLUDE_PATH=$MV2_INSTALL/include \
-DMPI_CXX_LIBRARIES=$MV2_INSTALL/lib64/libmpicxx.so \
-DMPI_Fortran_INCLUDE_PATH=$MV2_INSTALL/include \
-DMPI_Fortran_LIBRARIES=$MV2_INSTALL/lib64/libmpifort.so \
-DBUILD_GUI=FALSE -DBUILD_QUICK=FALSE \
-DDOWNLOAD_MINICONDA=TRUE \
-DINSTALL_TESTS=TRUE \
-DCMAKE_BUILD_TYPE=Debug \
-DCMAKE_VERBOSE_MAKEFILE=TRUE \
2>&1 | tee cmake.log
fi
Therefore I request suggestions
to troubleshoot the installation.
Thanks and regards
Nitin Kulhar
PS. PFA the cmake.log.
On Mon, Oct 7, 2024 at 6:55 PM Nitin Kulhar <bo18resch11002.iith.ac.in>
wrote:
> Dear all
>
> I am keen on seeing some speedup
> on multi-node multi-gpu tasks, e.g. with
> pmemd.cuda.MPI (Amber24).
>
> Therefore, I am writing to inquire
> about the recommended version of
> cuda drivers (and GNU compilers) with
> which to install mvapich2-gdr.2.3.7
> for subsequently building Amber24
> executables with cuda and/or mpi
> support.
>
> I am also unclear on whether the
> following switches can be
> simultaneously turned on while
> configuring Amber24:
> -DCUDA
> -DMVAPICH2GDR_GPU_DIRECT_COMM
> -DMPI
>
> Thanks and regards
> Nitin Kulhar
>
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- application/octet-stream attachment: cmake.log
Received on Fri Oct 18 2024 - 09:30:02 PDT
