Various fixes for the Cray H100 tester (#4869)

- Set unique PERSIST_IMAGE_NAME and fix typo
- Allow for change of BASE_IMAGE
- Fix short-name resolution issue
- Fix disable all features for libxsmm
- Add test runs to tester
- Add stage test to list
- Fix tag and add device flag
- Use netmod ofi instead of ucx

ci/cscs_daint_spack_psmp.yaml

@@ -89,7 +89,7 @@ regression test cp2k daint:
     SLURM_DEBUG: 1
     SLURM_HINT: nomultithread
     SLURM_JOB_NUM_NODES: 1
-    SLURM_NTASKS: 288
+    SLURM_NTASKS: 228
     SLURM_TIMELIMIT: 30
     USE_MPI: YES
 
@@ -114,5 +114,3 @@ benchmark cp2k 1 daint node:
     SLURM_NTASKS_PER_NODE: 288
     SLURM_TIMELIMIT: 30
     USE_MPI: YES
-
-# EOF

ci/cscs_daint_spack_psmp_h100.yaml

@@ -4,13 +4,14 @@ include:
 stages:
   - deps
   - cp2k
+  - test
 
 variables:
   REPOSITORY: cp2k_daint
   BUILDER: spack
   VERSION: psmp
-  TAG: "${BUILDER}_${VERSION}"
-  UBUNTU_IMAGE_NAME: "nvidia/cuda:12.4.1-devel-ubuntu22.04"
+  TAG: "${BUILDER}_${VERSION}_h100"
+  UBUNTU_IMAGE_NAME: "docker.io/nvidia/cuda:12.4.1-devel-ubuntu22.04"
   CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
   DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
 
@@ -34,7 +35,7 @@ build deps daint:
     DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
     BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
     CP2K_VERSION: ${VERSION}
-    FEATURE_FLAGS: "-gpu H100 -df all""
+    FEATURE_FLAGS: "-gpu H100 -df all"
 
 build cp2k daint:
   extends: .container-builder-cscs-gh200
@@ -57,3 +58,36 @@ build cp2k daint:
     DEPS_IMAGE: ${DEPS_IMAGE_NAME}
     FEATURE_FLAGS: "-gpu H100 -df all"
     PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
+
+test cp2k daint:
+  extends: .baremetal-runner-daint-gh200
+  stage: test
+  needs: ["build cp2k daint"]
+  timeout: 1h
+  script:
+    - podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
+  variables:
+    SLURM_CPUS_PER_TASK: 4
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_NTASKS: 8
+    SLURM_NTASKS_PER_NODE: 8
+    SLURM_TIMELIMIT: 10
+    USE_MPI: YES
+
+regression test cp2k daint:
+  extends: .baremetal-runner-daint-gh200
+  stage: test
+  needs: ["build cp2k daint","test cp2k daint"]
+  timeout: 1h
+  script:
+    - git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
+    - podman run --device nvidia.com/gpu=all --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
+  variables:
+    SLURM_DEBUG: 1
+    SLURM_HINT: nomultithread
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_NTASKS: 228
+    SLURM_TIMELIMIT: 30
+    USE_MPI: YES

ci/cscs_eiger_spack_psmp.yaml

@@ -138,5 +138,3 @@ benchmark cp2k 2 eiger nodes:
     SLURM_NTASKS_PER_NODE: 128
     SLURM_TIMELIMIT: 30
     USE_MPI: YES
-
-# EOF

ci/cscs_eiger_spack_ssmp.yaml

@@ -91,5 +91,3 @@ regression test cp2k eiger:
     SLURM_JOB_NUM_NODES: 1
     SLURM_NTASKS: 128
     SLURM_TIMELIMIT: 40
-
-# EOF

ci/docker/build_cp2k_spack.Dockerfile

@@ -6,8 +6,8 @@
 # Author: Matthias Krack (MK)
 #
 
-ARG BASE_IMAGE="ubuntu:24.04"
-ARG DEPS_IMAGE=""
+ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:24.04}
+ARG DEPS_IMAGE=${DEPS_IMAGE:-}
 
 ###### Stage 2: Build CP2K ######
 

ci/docker/build_deps_spack.Dockerfile

@@ -7,7 +7,7 @@
 #
 # Stage 1: Create a base image providing the dependencies for building a CP2K binary
 
-ARG BASE_IMAGE="ubuntu:24.04"
+ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:24.04}
 
 FROM "${BASE_IMAGE}" AS build_deps
 

make_cp2k.sh

@@ -233,6 +233,9 @@ while [[ $# -gt 0 ]]; do
               spglib spla tblite trexio; do
               SED_PATTERN_LIST+=" -e '/\s*-\s+\"${package}@/ ${SUBST}"
             done
+            if [[ "${ON_OFF}" == "OFF" ]]; then
+              SED_PATTERN_LIST+=" -e '/\s*-\s+\"smm=libxsmm\"/ s/libxsmm/blas/'"
+            fi
             ;;
           ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | greenx | hdf5 | libint2 | \
             libsmeagol | libtorch | libxc | libxsmm | mimic | openpmd | pexsi | plumed | \
@@ -828,6 +831,7 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
   # Apply Cray specific adaptation of the spack configuration if requested (CSCS)
   if [[ "${CRAY}" == "yes" ]]; then
     sed -E \
+      -e '/\s*#\s*-\s+"netmod=ofi"/ s/#/ /' \
       -e 's/~xpmem/+xpmem/' \
       -e 's/"libfabric@[.0-9]*"/"libfabric@1.22.0"/' \
       -i "${CP2K_CONFIG_FILE}"

tools/spack/cp2k_deps_psmp.yaml

@@ -47,6 +47,7 @@ spack:
     mpich:
       require:
         - "~xpmem"
+#       - "netmod=ofi"
 
     xpmem:
       require: