[CP2K-user] [CP2K:20561] Segmentation Fault in MKL

['Jack Draney' via cp2k]

Hi all,

I'm trying to build CP2K with cmake, and I'm running into some trouble. The 
compile and install of DBCSR and CP2K go fine, but often calculations will 
segfault in the middle of execution. This happens 
in  cp_fm_diag::cp_fm_syevd_base (cp_fm_diag.F:609) then in MKL (see image 
for full stacktrace)
[image: Screenshot 2024-08-13 at 4.43.00 PM.png]
Reason: address not mapped to object (attempt to access invalid address)

This occurs with MKL versions 2020.1, 2022.2.0, and 2024.0 as well as CP2K 
version 2023.21, 2024.1, and 2024.2. I have tried many things and must be 
missing something someone better equipped might be able to help me with. 
I've removed all dependencies but dbcsr to help isolate the issue.
Here is my installation script for the two packages on Princeton's Della 
cluster:

module purge
module load cudatoolkit/11.7
module load gcc/8
module load openmpi/gcc/4.1.0
module load fftw/gcc/openmpi-4.1.0/3.3.9
module load gsl/2.6
module load hdf5/gcc/openmpi-4.1.0/1.10.6
module load intel-mkl/2020.1

CP2K_DIR=/scratch/gpfs/DGRAVES/cp2k-2
INSTALL_DIR=$CP2K_DIR/install
export CMAKE_PREFIX_PATH=$CMAKE_PREFIX_PATH:$INSTALL_DIR

cd $CP2K_DIR

FYPP_VERSION=3.2
wget https://github.com/aradi/fypp/archive/refs/tags/${FYPP_VERSION}.tar.gz
tar -xzf ${FYPP_VERSION}.tar.gz
mv fypp-${FYPP_VERSION} fypp
export PATH=$PATH:$CP2K_DIR/fypp/bin

DBCSR_VERSION=2.7.0
wget https://github.com/cp2k/dbcsr/archive/refs/tags/v${DBCSR_VERSION}
.tar.gz
tar -xzf v${DBCSR_VERSION}.tar.gz
mv dbcsr-${DBCSR_VERSION} dbcsr
cd dbcsr
mkdir build
cd build
cmake \
-DUSE_MPI=ON \
-DUSE_OPENMP=ON \
-DUSE_ACCEL=cuda \
-DWITH_GPU=A100 \
-DCMAKE_INSTALL_PREFIX=$INSTALL_DIR \
..
make -j 16
make install

cd $CP2K_DIR

CP2K_VERSION=2024.2
git clone -b support/v${CP2K_VERSION} --recursive 
https://github.com/cp2k/cp2k.git cp2k
cd cp2k

cmake -S . -B build \
-DCMAKE_BUILD_TYPE=Release \
-DCP2K_USE_SIRIUS=OFF \
-DCP2K_USE_LIBINT2=OFF \
-DCP2K_USE_LIBXC=OFF \
-DCP2K_USE_SPGLIB=OFF \
-DCP2K_USE_ELPA=OFF \
-DCP2K_USE_SPLA=OFF \
-DCP2K_USE_ACCEL=CUDA \
-DCP2K_WITH_GPU=A100 \
-DCP2K_BLAS_VENDOR=MKL \
-DCP2K_SCALAPACK_VENDOR=MKL \
-DCMAKE_INSTALL_PREFIX=$INSTALL_DIR \
.



If anyone can provide any guidance, I would be greatly appreciative.

Best regards,
Jack Draney

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