Failed to read 8 bytes from input stream at first SCF iteration

[stilldown]

Describe the bug

when running ABACUS with OMP_NUM_THREADS=12 nohup mpirun -n 2 --map-by socket --bind-to none abacus | tee output.log & , the program crashed at first step of SCF iterration using HSE functional. I use the -DDEBUG_INFO=ON to provide more details for debug

DIAMINODUT5-HSE.tar.gz

Expected behavior

No response

To Reproduce

before using toolchain, i have modified the script install_openmpi.sh and install_elpa.sh to enable the support of cuda awared mpi and cusolvermp and disabled compilation of gpu version of elpa.
configure of openmpi

      ./configure CFLAGS="${CFLAGS}" \
        --prefix=${pkg_install_dir} \
        --libdir="${pkg_install_dir}/lib" \
        --with-zlib=${ZLIB} \
        --with-libevent=internal \
        --with-cuda=${CUDA_PATH} \
        --with-ucx=${UCX} \
        --with-ucc=${UCC} \
        ${EXTRA_CONFIGURE_FLAGS} \
        > configure.log 2>&1 || tail -n ${LOG_LINES} configure.log

configure of elpa

      for TARGET in "cpu" ; do
        [ "$TARGET" = "nvidia" ] && [ "$ENABLE_CUDA" != "__TRUE__" ] && continue
        # disable cpu if cuda is enabled
        # [ "$TARGET" != "nvidia" ] && [ "$ENABLE_CUDA" = "__TRUE__" ] && continue
        echo "Installing from scratch into ${pkg_install_dir}/${TARGET}"
        mkdir -p "build_${TARGET}"
        cd "build_${TARGET}"
        if [ "${with_amd}" != "__DONTUSE__" ] && [ "${WITH_FLANG}" = "yes" ] ; then
        echo "AMD fortran compiler detected, enable special option operation"

the toolchain_gnu.sh

./install_abacus_toolchain.sh \
--with-gcc=install \
--with-intel=no \
--with-openblas=install \
--with-openmpi=install \
--with-cmake=install \
--with-scalapack=install \
--with-libxc=install \
--with-fftw=install \
--with-elpa=install \
--with-cereal=install \
--with-rapidjson=install \
--with-libtorch=install \
--with-libnpy=install \
--with-libri=install \
--with-libcomm=install \
--with-4th-openmpi=no \
--enable-cuda \
--gpu-ver=86 \
| tee compile.log

the build_abacus_gnu.sh

cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
        -DCMAKE_CXX_COMPILER=g++ \
        -DMPI_CXX_COMPILER=mpicxx \
        -DLAPACK_DIR=$LAPACK \
        -DSCALAPACK_DIR=$SCALAPACK \
        -DUSE_ELPA=ON \
        -DELPA_DIR=$ELPA \
        -DCEREAL_INCLUDE_DIR=$CEREAL \
        -DFFTW3_DIR=$FFTW3 \
        -DLibxc_DIR=$LIBXC \
        -DENABLE_LCAO=ON \
        -DENABLE_LIBXC=ON \
        -DUSE_OPENMP=ON \
        -DENABLE_RAPIDJSON=ON \
        -DRapidJSON_DIR=$RAPIDJSON \
        -DUSE_CUDA=ON \
        -DUSE_CUDA_MPI=ON \
        -DENABLE_DEEPKS=ON \
        -DTorch_DIR=$LIBTORCH \
        -Dlibnpy_INCLUDE_DIR=$LIBNPY \
        -DENABLE_LIBRI=ON \
        -DLIBRI_DIR=$LIBRI \
        -DLIBCOMM_DIR=$LIBCOMM \
        -DENABLE_CUSOLVERMP=ON \
        -DCAL_CUSOLVERMP_PATH=$CUDA_PATH/lib64 \
        -DDEBUG_INFO=ON

Environment

No response

Additional Context

build - 副本.log

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[mohanchen]

Thank you for proposing the issue. We will have someone to look at the issue.

[PeizeLin]

It's restart_load=True in INPUT, but no relevant restart files are provided here.
You can try as restart_load=False.

[stilldown]

@PeizeLin It works. but it is confusing that I sometimes reuse the INPUT file and if there is no restart density, could it be automatically initialized the density and ignore the restart file or give some explicit warning.

[mohanchen]

@PeizeLin It works. but it is confusing that I sometimes reuse the INPUT file and if there is no restart density, could it be automatically initialized the density and ignore the restart file or give some explicit warning.

We will try to implement some warnings, thanks for your feedback.

[xuan112358]

@PeizeLin It works. but it is confusing that I sometimes reuse the INPUT file and if there is no restart density, could it be automatically initialized the density and ignore the restart file or give some explicit warning.

With #6194, if there is no restart information, an explicit warning will be output. The density will be initilized automatically and ABACUS will run as usual.