Add spack OpenMPI debug tester (pdbg) (#5104)

tools/dashboard/dashboard.conf

@@ -108,6 +108,13 @@ timeout:     170
 host:        GCP
 report_url:  https://storage.googleapis.com/cp2k-ci/dashboard_spack-openmpi-psmp_report.txt
 
+[spack-openmpi-pdbg]
+sortkey:     449
+name:        Spack (OpenMPI, pdbg)
+timeout:     170
+host:        GCP
+report_url:  https://storage.googleapis.com/cp2k-ci/dashboard_spack-openmpi-pdbg_report.txt
+
 # ==============================================================================
 
 [gcc15]

tools/docker/Dockerfile.test_spack_openmpi-pdbg

@@ -0,0 +1,91 @@
+#
+# This file was created by generate_dockerfiles.py.
+# Usage: ./spack_cache_start.sh; podman build --network=host --shm-size=1g -t spack_openmpi-pdbg -f ./Dockerfile.test_spack_openmpi-pdbg ../../
+#
+
+ARG BASE_IMAGE="ubuntu:24.04"
+
+###### Stage 1: Build CP2K dependencies ######
+
+FROM "${BASE_IMAGE}" AS build_deps
+
+RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
+    bzip2 \
+    ca-certificates \
+    cmake \
+    g++ g++-13 gcc gcc-13 gfortran gfortran-13 \
+    git \
+    gnupg \
+    libssh-dev \
+    libssl-dev \
+    libtool \
+    libtool-bin \
+    lsb-release \
+    make \
+    patch \
+    pkgconf \
+    python3 \
+    python3-dev \
+    python3-pip \
+    python3-venv \
+    unzip \
+    wget \
+    xxd \
+    xz-utils \
+    zstd \
+    && rm -rf /var/lib/apt/lists/*
+
+ARG IMAGE_TAG
+ENV IMAGE_TAG=${IMAGE_TAG:-spack_openmpi-pdbg}
+
+ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000"
+
+# Copy CP2K repository into container
+WORKDIR /opt
+COPY . cp2k/
+
+# Build CP2K dependencies
+WORKDIR /opt/cp2k
+RUN ./make_cp2k.sh -bd_only -cv pdbg -gpu none -gv 13 -mpi openmpi -ue -ef openpmd
+
+###### Stage 2: Build CP2K ######
+
+FROM build_deps AS build_cp2k
+
+RUN ./make_cp2k.sh -cv pdbg -gv 13 -gpu none -mpi openmpi -ef openpmd
+
+###### Stage 3: Install CP2K ######
+
+FROM "${BASE_IMAGE}" AS install_cp2k
+
+RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
+    g++ g++-13 gcc gcc-13 gfortran gfortran-13 \
+    python3 \
+    && rm -rf /var/lib/apt/lists/*
+
+WORKDIR /opt/cp2k
+
+# Install CP2K dependencies built with spack
+COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack
+
+# Install CP2K
+COPY --from=build_cp2k /opt/cp2k/install ./install
+
+# Install CP2K regression tests
+COPY --from=build_cp2k /opt/cp2k/tests ./tests
+COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
+
+# Install CP2K/Quickstep CI benchmarks
+COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
+
+# Do not rely only on LD_LIBRARY_PATH because it is fragile
+COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
+RUN ldconfig
+
+# Run CP2K regression test
+RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests 
+
+# Create entrypoint and finalise container build
+WORKDIR /mnt
+ENTRYPOINT ["/opt/cp2k/install/bin/launch"]
+CMD ["cp2k", "--help", "--version"]

tools/docker/cp2k-ci.conf

@@ -129,6 +129,14 @@ nodepools:    pool-main
 build_path:   /
 dockerfile:   /tools/docker/Dockerfile.test_spack_openmpi-psmp
 
+[spack-openmpi-pdbg]
+display_name: Spack OpenMPI pdbg
+tags:         daily
+cpu:          32
+nodepools:    pool-main
+build_path:   /
+dockerfile:   /tools/docker/Dockerfile.test_spack_openmpi-pdbg
+
 [conventions]
 display_name: Conventions
 tags:         daily

tools/docker/generate_dockerfiles.py

@@ -171,6 +171,17 @@ def main() -> None:
             )
         )
 
+    with OutputFile(f"Dockerfile.test_spack_openmpi-pdbg", args.check) as f:
+        f.write(
+            install_cp2k_spack(
+                version="pdbg",
+                mpi_mode="openmpi",
+                feature_flags="-ef openpmd",
+                testopts="",
+                image_tag=f.image_tag,
+            )
+        )
+
     with OutputFile(f"Dockerfile.test_spack_openmpi-psmp", args.check) as f:
         f.write(
             install_cp2k_spack(

tools/spack/lsan.supp

@@ -1,4 +1,5 @@
 # Leak suppressions
+# MPICH
 leak:MPIR_Find_local
 leak:MPIR_Find_external
 leak:MPIR_Csel_prune
@@ -6,6 +7,7 @@ leak:MPIDIU_avt_init
 leak:MPIR_Group_create
 leak:MPIDIU_alloc_lut
 leak:MPI_File_open
+# xrootd
 leak:getMyFQN
 # PEXSI
 leak:BcTree_Create
@@ -13,3 +15,26 @@ leak:MPIR_Type_contiguous_impl
 leak:MPIR_Typerep_init
 leak:symbfact_dist
 leak:yaksa_type_create_contig
+# OpenMPI
+leak:avx_component_op_query
+leak:check_components.constprop
+leak:event_process_active_single_queue
+leak:libnbc_comm_query
+leak:mca_coll_base_comm_select
+leak:mca_coll_basic_comm_query
+leak:mca_pml_ob1_add_comm
+leak:mca_pml_ob1_comm_init_size
+leak:mca_pml_ob1_peer_create
+leak:ompi_coll_tuned_comm_query
+leak:ompi_comm_init_mpi3
+leak:ompi_comm_set_nb
+leak:ompi_group_allocate
+leak:ompi_group_allocate_plist_w_procs
+leak:ompi_mpi_instance_init_common
+leak:opal_cstring_create_l
+leak:opal_hash_table_init2
+leak:opal_hash_table_set_value_ptr
+leak:opal_infosubscribe_subscribe
+leak:opal_vasprintf
+leak:pmix_hash_fetch
+leak:PMIx_Value_create