[CP2K-user] [CP2K:17958] cudaErrorStubLibrary runtime error in CP2K

[Amit Gupta]

Hi,
I compiled a CUDA compatible version of CP2K, but when I submit my jobs, I
get the following error:
--------------------------------------------------------------------------
ERROR: cudaErrorStubLibrary
/scratch/ag9288/softwares/cp2k-2022.2/src/offload/offload_library.c 49
forrtl: error (76): Abort trap signal
Image              PC                Routine            Line        Source

cp2k.psmp          0000000006B83CAB  Unknown               Unknown  Unknown
libpthread-2.28.s  000014D73245EB20  Unknown               Unknown  Unknown
libc-2.28.so       000014D712D4037F  gsignal               Unknown  Unknown
libc-2.28.so       000014D712D2ADB5  abort                 Unknown  Unknown
cp2k.psmp          00000000031F8C29  offload_get_devic          49
 offload_library.c
cp2k.psmp          0000000001387F46  f77_interface_mp_         276
 f77_interface.F
cp2k.psmp          000000000042281D  MAIN__                    284  cp2k.F
cp2k.psmp          0000000006BED096  Unknown               Unknown  Unknown
libc-2.28.so       000014D712D2C493  __libc_start_main     Unknown  Unknown
cp2k.psmp          000000000042195E  Unknown               Unknown  Unknown
--------------------------------------------------------------------------

It looks like the executable is unable to find the card, while all the
libraries are correctly loaded.

Version:
Intel fortran: 19.1
cuda : 11.3
openmpi 4.1.1
CP2K: 2022.2

Steps I took to build the binary:
1. Install the toolchain:
./install_cp2k_toolchain.sh --with-intel=system --enable-cuda
--gpu-ver=V100  --with-openmpi=system  --with-libxc=install
--with-libint=install --with-fftw=install --with-mkl=system
--with-libxsmm=install  --with-elpa=install   --with-ptscotch=no
--with-superlu=no    --with-pexsi=no      --with-quip=no
--with-plumed=no    --with-sirius=no     --with-gsl=no
 --with-libvdwxc=no   --with-spglib=no    --with-hdf5=no    --with-spfft=no
     --with-spla=install   --with-cosma=install  --with-libvori=no
--with-openblas=no -j4

2. Manualy build and copy Libint, for the fortran makefile bug:
https://github.com/cp2k/libint-cp2k/releases
cmake -DCMAKE_C_COMPILER=icc -DCMAKE_C_FLAGS="-qopenmp -O2"
-DCMAKE_CXX_COMPILER=icpc -DCMAKE_CXX_FLAGS="-qopenmp -O2"
-DCMAKE_Fortran_COMPILER=ifort -DCMAKE_Fortran_FLAGS="-qopenmp -O2"
-DREQUIRE_CXX_API=OFF -DENABLE_FORTRAN=ON ..

3. Apply required CUDA patch to CP2K and compile:
https://github.com/cp2k/cp2k/commit/ee6c3aa.patch
 make -j 4 ARCH=local_cuda VERSION="ssmp sdbg psmp pdbg"

PS: The job-node is different from the compile node, could that might be an
issue? Also while the compilation went fine, there was an error in
symlinking the binaries.

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