Build: update MKL version for ELPA (#3227)

* Build: update MKL version

* Update Dockerfile with new ELPA version and
configure options

* remove intel classic cpp compilers

Author: caic99

Dockerfile.intel

@@ -5,42 +5,32 @@ RUN apt-get update && apt-get install -y \
     libcereal-dev libxc-dev libgtest-dev libgmock-dev
 
 # Following steps by https://software.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers/apt.html .
-RUN cd /tmp && \
-    wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB && \
-    apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB && \
-    rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB && \
-    echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
-
-# To save disk space, only install the required components, but not the whole intel-hpckit.
-RUN apt-get update --allow-unauthenticated && \
-    apt-get install -y --no-install-recommends \
-        intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic \
+RUN wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
+    | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null && \
+    echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" \
+    | sudo tee /etc/apt/sources.list.d/oneAPI.list
+
+# To save disk space, only install the essential components, but not the whole toolkit.
+RUN apt-get update && \
+    apt-get install -y \
+        intel-oneapi-compiler-dpcpp-cpp \
         intel-oneapi-compiler-fortran \
         intel-oneapi-mkl-devel \
         intel-oneapi-mpi-devel \
         intel-oneapi-vtune
 
-# These environment variables are the most essential part generated by `source /opt/intel/oneapi/setvars.sh`.
-# It is recommended to do it again if this docker image is used for development.
-ENV I_MPI_ROOT='/opt/intel/oneapi/mpi/latest' \
-    LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest/libfabric/lib:/opt/intel/oneapi/mpi/latest/lib/release:/opt/intel/oneapi/mpi/latest/lib:/opt/intel/oneapi/mkl/latest/lib/intel64:/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64_lin:/opt/intel/oneapi/compiler/latest/linux/lib \
-    LD_LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest/libfabric/lib:/opt/intel/oneapi/mpi/latest/lib/release:/opt/intel/oneapi/mpi/latest/lib:/opt/intel/oneapi/mkl/latest/lib/intel64:/opt/intel/oneapi/debugger/10.1.2/gdb/intel64/lib:/opt/intel/oneapi/debugger/10.1.2/libipt/intel64/lib:/opt/intel/oneapi/debugger/10.1.2/dep/lib:/opt/intel/oneapi/compiler/latest/linux/lib:/opt/intel/oneapi/compiler/latest/linux/lib/x64:/opt/intel/oneapi/compiler/latest/linux/lib/emu:/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64_lin \
-    PATH=/opt/intel/oneapi/vtune/latest/bin64:/opt/intel/oneapi/mpi/latest/libfabric/bin:/opt/intel/oneapi/mpi/latest/bin:/opt/intel/oneapi/mkl/latest/bin/intel64:/opt/intel/oneapi/dev-utilities/latest/bin:/opt/intel/oneapi/debugger/10.1.2/gdb/intel64/bin:/opt/intel/oneapi/compiler/latest/linux/bin/intel64:/opt/intel/oneapi/compiler/latest/linux/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin \
-    MKLROOT='/opt/intel/oneapi/mkl/latest' \
-    FI_PROVIDER_PATH='/opt/intel/oneapi/mpi/latest/libfabric/lib/prov:/usr/lib64/libfabric' \
-    CMAKE_PREFIX_PATH='/opt/intel/oneapi/vpl/latest:/opt/intel/oneapi/tbb/latest/env/..:/opt/intel/oneapi/dnnl/latest/cpu_dpcpp_gpu_dpcpp/../lib/cmake:/opt/intel/oneapi/dal/latest:/opt/intel/oneapi/compiler/latest/linux/IntelDPCPP' \
-    CMPLR_ROOT='/opt/intel/oneapi/compiler/latest'
-
-ENV CC=mpiicc CXX=mpiicpc FC=mpiifort
-
+RUN echo "source /opt/intel/oneapi/setvars.sh" >> ${HOME}/.bashrc
 SHELL ["/bin/bash", "-c"]
+ENV CC=mpiicx CXX=mpiicpx FC=mpiifx
+
+# https://elpa.mpcdf.mpg.de/software/tarball-archive/ELPA_TARBALL_ARCHIVE.html
 RUN source /opt/intel/oneapi/setvars.sh && \
     cd /tmp && \
-    ELPA_VER=2021.05.002 && \
+    ELPA_VER=2022.11.001 && \
     wget -q https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/$ELPA_VER/elpa-$ELPA_VER.tar.gz && \
     tar xzf elpa-$ELPA_VER.tar.gz  && rm elpa-$ELPA_VER.tar.gz && \
     cd elpa-$ELPA_VER && mkdir build && cd build && \
-    ../configure FCFLAGS="-qmkl=cluster" --enable-openmp && \
+    ../configure CFLAGS="-O3 -march=native" FCFLAGS="-O3 -qmkl=cluster" --enable-openmp && \
     make -j`nproc` && \
     make PREFIX=/usr/local install && \
     ln -s /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/ && \
@@ -50,16 +40,16 @@ RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-wit
         --no-check-certificate --quiet -O libtorch.zip && \
     unzip -q libtorch.zip -d /opt  && rm libtorch.zip
 
-ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake \
-    I_MPI_CXX=icpx
+ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
 
 ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
 
-RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
+RUN source /opt/intel/oneapi/setvars.sh && \
+    git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON && \
     cmake --build build -j`nproc` && \
     cmake --install build && \
     rm -rf build && \
-    cd .. 
+    abacus --version
     #&& rm -rf abacus-develop