Hi
I am trying to install Amber22 onto my ubuntu 22.04 machine running an RTX3060 and an AMD R5 3600. All necessary packages/compilers are installed, along with OpenMPI, MPI and CUDA 12.0. At 79% of the "make install" process there was a cmake error regarding CUSPARSE_MV_ALG_DEFAULT being undefined. I have asked some people and they suggested editing the run_cmake script however I am unsure of what changes should be made as this is my first time using a comp chem software.
Below is the Error message,
Many thanks,
Madhavan.
UNSW Sydney
[ 78%] Built target libcpptraj_cuda
Consolidate compiler generated dependencies of target ambpdb
[ 78%] Built target ambpdb
Scanning dependencies of target pbsa
[ 79%] Built target pbsa
Consolidate compiler generated dependencies of target simplepbsa
[ 79%] Built target simplepbsa
Consolidate compiler generated dependencies of target simplepbsa.MPI
[ 79%] Built target simplepbsa.MPI
[ 79%] Building NVCC (Device) object AmberTools/src/pbsa/CMakeFiles/pbsa.cuda.dir/pbsa.cuda_generated_cusparse_LinearSolvers.cu.o
/home/madhavan/Desktop/amber/amber22_src/AmberTools/src/pbsa/cusparse_LinearSolvers.cu(78): error: identifier "CUSPARSE_MV_ALG_DEFAULT" is undefined
/home/madhavan/Desktop/amber/amber22_src/AmberTools/src/pbsa/cusparse_LinearSolvers.cu(221): error: identifier "CUSPARSE_MV_ALG_DEFAULT" is undefined
2 errors detected in the compilation of "/home/madhavan/Desktop/amber/amber22_src/AmberTools/src/pbsa/cusparse_LinearSolvers.cu".
CMake Error at pbsa.cuda_generated_cusparse_LinearSolvers.cu.o.RELEASE.cmake:278 (message):
Error generating file
/home/madhavan/Desktop/amber/amber22_src/build/AmberTools/src/pbsa/CMakeFiles/pbsa.cuda.dir//./pbsa.cuda_generated_cusparse_LinearSolvers.cu.o
make[2]: *** [AmberTools/src/pbsa/CMakeFiles/pbsa.cuda.dir/build.make:1429: AmberTools/src/pbsa/CMakeFiles/pbsa.cuda.dir/pbsa.cuda_generated_cusparse_LinearSolvers.cu.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:7432: AmberTools/src/pbsa/CMakeFiles/pbsa.cuda.dir/all] Error 2
make: *** [Makefile:156: all] Error 2
The run_cmake file is as follows:
# Assume this is Linux:
cmake $AMBER_PREFIX/amber22_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber22 \
-DCOMPILER=GNU \
-DMPI=TRUE -DOPENMP=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE \
-D DLIB_USE_CUDA=1 -D USE_AVX_INSTRUCTIONS=1 -DCUDA_NVCC_FLAGS="--expt-relaxed-constexpr"
2>&1 | tee cmake.log
fi
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Received on Fri Mar 03 2023 - 22:00:03 PST
