Docker: Add test for Intel oneAPI

tools/docker/Dockerfile.test_cuda_A100

@@ -88,7 +88,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_cuda_P100

@@ -88,7 +88,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_cuda_V100

@@ -88,7 +88,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_gcc10

@@ -103,7 +103,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_gcc7

@@ -103,7 +103,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_gcc8

@@ -103,7 +103,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_gcc9

@@ -103,7 +103,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_generic_pdbg

@@ -78,7 +78,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_generic_psmp

@@ -78,7 +78,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_generic_sdbg

@@ -78,7 +78,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_generic_ssmp

@@ -78,7 +78,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_hip_cuda_A100

@@ -170,7 +170,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_hip_cuda_P100

@@ -170,7 +170,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_hip_cuda_V100

@@ -170,7 +170,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_i386

@@ -103,7 +103,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_intel-psmp

@@ -0,0 +1,104 @@
+#
+# This file was created by generate_dockerfiles.py.
+# Usage: docker build -f ./Dockerfile.test_intel-psmp ../../
+#
+
+FROM intel/oneapi-hpckit:2021.4-devel-ubuntu18.04
+
+ENV PATH=/opt/intel/oneapi/compiler/2021.4.0/linux/bin/intel64:/opt/intel/oneapi/mpi/2021.4.0/bin:${PATH}
+ENV LD_LIBRARY_PATH=/opt/intel/oneapi/mpi/2021.4.0/lib/release:/opt/intel/oneapi/mpi/2021.4.0/lib:/opt/intel/oneapi/mpi/2021.4.0/libfabric/lib:/opt/intel/oneapi/mkl/2021.4.0/lib/intel64:/opt/intel/oneapi/compiler/2021.4.0/linux/compiler/lib/intel64_lin:${LD_LIBRARY_PATH}
+ENV MKLROOT=/opt/intel/oneapi/mkl/2021.4.0
+ENV I_MPI_ROOT=/opt/intel/oneapi/mpi/2021.4.0
+ENV FI_PROVIDER_PATH='/opt/intel/oneapi/mpi/2021.4.0/libfabric/lib/prov'
+
+ENTRYPOINT []
+
+# Install requirements for the toolchain.
+WORKDIR /opt/cp2k-toolchain
+COPY ./tools/toolchain/install_requirements*.sh ./
+RUN ./install_requirements.sh ubuntu
+
+# Install the toolchain.
+RUN mkdir scripts
+COPY ./tools/toolchain/scripts/VERSION \
+     ./tools/toolchain/scripts/parse_if.py \
+     ./tools/toolchain/scripts/tool_kit.sh \
+     ./tools/toolchain/scripts/common_vars.sh \
+     ./tools/toolchain/scripts/signal_trap.sh \
+     ./tools/toolchain/scripts/get_openblas_arch.sh \
+     ./scripts/
+COPY ./tools/toolchain/install_cp2k_toolchain.sh .
+RUN ./install_cp2k_toolchain.sh \
+    --with-intel \
+    --with-intelmpi \
+    --with-libint=no \
+    --with-elpa=no \
+    --with-quip=no \
+    --with-spfft=no \
+    --with-sirius=no \
+    --dry-run
+
+# Dry-run leaves behind config files for the followup install scripts.
+# This breaks up the lengthy installation into smaller docker build steps.
+COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/
+RUN  ./scripts/stage0/install_stage0.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/
+RUN  ./scripts/stage1/install_stage1.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/
+RUN  ./scripts/stage2/install_stage2.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/
+RUN  ./scripts/stage3/install_stage3.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/
+RUN  ./scripts/stage4/install_stage4.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/
+RUN  ./scripts/stage5/install_stage5.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/
+RUN  ./scripts/stage6/install_stage6.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/
+RUN  ./scripts/stage7/install_stage7.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/
+RUN  ./scripts/stage8/install_stage8.sh && rm -rf ./build
+
+COPY ./tools/toolchain/scripts/arch_base.tmpl \
+     ./tools/toolchain/scripts/generate_arch_files.sh \
+     ./scripts/
+RUN ./scripts/generate_arch_files.sh && rm -rf ./build
+
+# TODO: Remove --mpiranks=1, see github.com/cp2k/cp2k/issues/2103
+
+# Install CP2K using local.psmp.
+WORKDIR /opt/cp2k
+COPY ./Makefile .
+COPY ./src ./src
+COPY ./exts ./exts
+COPY ./tools/build_utils ./tools/build_utils
+RUN /bin/bash -c " \
+    mkdir -p arch && \
+    ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && \
+    echo 'Compiling cp2k...' && \
+    source /opt/cp2k-toolchain/install/setup && \
+    ( make -j ARCH=local VERSION=psmp &> /dev/null || true )"
+COPY ./data ./data
+COPY ./tests ./tests
+COPY ./tools/regtesting ./tools/regtesting
+
+# Run regression tests.
+ARG TESTOPTS="--mpiranks=1"
+COPY ./tools/docker/scripts/test_regtest.sh ./
+RUN /bin/bash -c " \
+    TESTOPTS="${TESTOPTS}" \
+    ./test_regtest.sh 'local' 'psmp' |& tee report.log && \
+    rm -rf regtesting"
+
+# Output the report if the image is old and was therefore pulled from the build cache.
+CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
+
+#EOF

tools/docker/Dockerfile.test_minimal

@@ -76,7 +76,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_openmpi-psmp

@@ -77,7 +77,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_pdbg

@@ -77,7 +77,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_psmp

@@ -77,7 +77,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_sdbg

@@ -77,7 +77,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/Dockerfile.test_ssmp

@@ -77,7 +77,7 @@ COPY ./tests ./tests
 COPY ./tools/regtesting ./tools/regtesting
 
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS=""
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${TESTOPTS}" \

tools/docker/generate_dockerfiles.py

@@ -30,8 +30,10 @@ def main() -> None:
         # Also testing --with-gcc=install here, see github.com/cp2k/cp2k/issues/2062 .
         f.write(toolchain_full(mpi_mode="openmpi", gcc="install") + regtest("psmp"))
 
-    with OutputFile(f"Dockerfile.test_fedora-psmp", args.check) as f:
-        f.write(toolchain_full(base_image="fedora:33") + regtest("psmp"))
+    with OutputFile(f"Dockerfile.test_intel-psmp", args.check) as f:
+        f.write(toolchain_intel())
+        f.write("\n# TODO: Remove --mpiranks=1, see github.com/cp2k/cp2k/issues/2103\n")
+        f.write(regtest("psmp", testopts="--mpiranks=1"))
 
     with OutputFile(f"Dockerfile.test_minimal", args.check) as f:
         f.write(toolchain_full() + regtest("sdbg", "minimal"))
@@ -97,12 +99,12 @@ def main() -> None:
 
 
 # ======================================================================================
-def regtest(version: str, arch: str = "local") -> str:
+def regtest(version: str, arch: str = "local", testopts: str = "") -> str:
     return (
         install_cp2k(version=version, arch=arch)
         + fr"""
 # Run regression tests.
-ARG TESTOPTS
+ARG TESTOPTS="{testopts}"
 COPY ./tools/docker/scripts/test_regtest.sh ./
 RUN /bin/bash -c " \
     TESTOPTS="${{TESTOPTS}}" \
@@ -359,9 +361,9 @@ def toolchain_full(
     gcc: str = "system",
     generic: bool = False,
 ) -> str:
-    args = dict(install_all=None, mpi_mode=mpi_mode, with_gcc=gcc)
+    args = dict(install_all="", mpi_mode=mpi_mode, with_gcc=gcc)
     if generic:
-        args["generic"] = None
+        args["generic"] = ""
     return f"\nFROM {base_image}\n\n" + install_toolchain(base_image=base_image, **args)
 
 
@@ -406,6 +408,32 @@ def toolchain_ubuntu_nompi(
     )
 
 
+# ======================================================================================
+def toolchain_intel() -> str:
+    # See https://github.com/cp2k/cp2k/issues/1936
+    return fr"""
+FROM intel/oneapi-hpckit:2021.4-devel-ubuntu18.04
+
+ENV PATH=/opt/intel/oneapi/compiler/2021.4.0/linux/bin/intel64:/opt/intel/oneapi/mpi/2021.4.0/bin:${{PATH}}
+ENV LD_LIBRARY_PATH=/opt/intel/oneapi/mpi/2021.4.0/lib/release:/opt/intel/oneapi/mpi/2021.4.0/lib:/opt/intel/oneapi/mpi/2021.4.0/libfabric/lib:/opt/intel/oneapi/mkl/2021.4.0/lib/intel64:/opt/intel/oneapi/compiler/2021.4.0/linux/compiler/lib/intel64_lin:${{LD_LIBRARY_PATH}}
+ENV MKLROOT=/opt/intel/oneapi/mkl/2021.4.0
+ENV I_MPI_ROOT=/opt/intel/oneapi/mpi/2021.4.0
+ENV FI_PROVIDER_PATH='/opt/intel/oneapi/mpi/2021.4.0/libfabric/lib/prov'
+
+ENTRYPOINT []
+
+""" + install_toolchain(
+        base_image="ubuntu",
+        with_intel="",
+        with_intelmpi="",
+        with_libint="no",  # https://github.com/cp2k/cp2k/issues/1999
+        with_elpa="no",  # MPI does not provide a sufficient threading level for OpenMP.
+        with_quip="no",  # Intel compiler is currently not supported.
+        with_spfft="no",  # Spawns infinite chain of mpiicpc sub-processes.
+        with_sirius="no",  # Requires spfft.
+    )
+
+
 # ======================================================================================
 def toolchain_cuda(gpu_ver: str) -> str:
     return fr"""
@@ -560,7 +588,7 @@ def install_toolchain(base_image: str, **kwargs: Optional[str]) -> str:
     install_args = []
     for k, v in kwargs.items():
         k = k.replace("_", "-")
-        if v is not None:
+        if v != "":
             install_args.append(f"    --{k}={v} \\")
         else:
             install_args.append(f"    --{k} \\")

tools/docker/scripts/test_regtest.sh

@@ -12,6 +12,17 @@ VERSION=$2
 
 ulimit -c 0 # Disable core dumps as they can take a very long time to write.
 
+# Extend stack size - needed when using Intel compilers.
+ulimit -s unlimited
+export OMP_STACKSIZE=64m
+
+# Check available shared memory - needed for MPI inter-process communication.
+SHM_AVAIL=$(df --output=avail -m /dev/shm | tail -1)
+if ((SHM_AVAIL < 1024)); then
+  echo "ERROR: Not enough shared memory. If you're running docker use --shm-size=1g."
+  exit 1
+fi
+
 # shellcheck disable=SC1091
 source /opt/cp2k-toolchain/install/setup