Hi,
I am trying to compile Quantum ESPRESSO 7.4 for GPUs. I am using NVHPC 23.9
with CUDA 12.2. I am using CMake 3.29.6 to configure the code. The machine is
running AlmaLinux.
Most pieces seem straightforward but when CMake gets to LAXlib it messes up:
-- Looking for cusolverDnZhegvdx
-- Looking for cusolverDnZhegvdx - not found
CMake Error at LAXlib/CMakeLists.txt:32 (message):
The version of CUDAToolkit chosen by the PGI/NVHPC compiler internally
doesn't contain cusolverDnZhegvdx. cuSOLVER features used by LAXLib are
only supported since CUDAToolkit 10.1 release. Use a newer compiler or
select a newer CUDAToolkit internal to the PGI/NVHPC compiler.
The CUDAToolkit I am using is clearly newer than 10.1. I have checked that the
cusolver library exists and contains cusolverDnZhegvdx. Nevertheless LAXlib
does not seem to be able to find it. Note that LAXlib/CMakeLists.txt still uses
check_function_exists which has been deprecated (although it should still work
in this case). The CMake command is:
cmake -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR \
-DCMAKE_PREFIX_PATH=$SCRATCH_DIR \
-DCMAKE_BUILD_TYPE=RELWITHDEBINFO \
-DCMAKE_C_COMPILER=$G_CC \
-DCMAKE_CXX_COMPILER=$G_CXX \
-DCMAKE_Fortran_COMPILER=$G_FC \
-DCMAKE_Fortran_COMPILER_ID=NVHPC \
-DCMAKE_Fortran_COMPILER_VERSION=23.9 \
-DNVFORTRAN_CUDA_VERSION=12.2 \
-DOpenACC_C_FLAGS="-acc=gpu" \
-DMPI_C_COMPILER=$M_CC \
-DMPI_CXX_COMPILER=$M_CXX \
-DMPI_Fortran_COMPILER=$M_FC \
-DMPIEXEC_EXECUTABLE=$M_EXE \
-DQE_ENABLE_PLUGINS="gipaw" \
-DQE_ENABLE_LIBXC=ON \
-DLIBXC_ROOT=$SCRATCH_DIR/libxc-6.1.0 \
-DQE_ENABLE_HDF5=OFF \
-DQE_ENABLE_FOX=ON \
-DQE_ENABLE_CUDA=ON \
-DQE_FFTW_VENDOR=FFTW3 \
-DFFTW3_LIBRARIES="<path>/x86_64-linux/lib/libcufftw.so:<path>/x86_64-linux/lib/libcufft.so"
\
-DFFTW3_INCLUDE_DIRS=<path>/include/cufftw.h \
-DBLA_VENDOR=NVHPC \
-H. -Bbuild
In addition:
G_CC = nvcc
G_CXX = nvc++
G_FC = nvfortran
M_CC = mpicc
M_CXX = mpicxx
M_FC = mpif90
M_EXE = mpiexec
Where the MPI installation is OpenMPI 5.0.3. Does anyone have any insights into
how to get around this issue?
Thanks in advance,
Hubertus
Hubertus van Dam (er/he, er/him, sein/his)
Universität Duisburg-Essen
Zentrum für Informations- und Mediendienste (ZIM)
Raum SH 209
HPC Consultant
hubertus.van...@uni-due.de
www.linkedin.com/in/HuubVanDam
orcid.org/0000-0002-0876-3294
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