From df8ade66ef606fb4dc1f51f6ce248af4c00fdf2b Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Sun, 16 Feb 2025 16:06:20 +0100
Subject: [PATCH] Add SLURM flags

---
 ci/cscs-ci.yml                       | 12 ++++++++----
 ci/docker/build_cp2k_psmp.Dockerfile |  3 ++-
 2 files changed, 10 insertions(+), 5 deletions(-)

diff --git a/ci/cscs-ci.yml b/ci/cscs-ci.yml
index bea4abc161..67919f681d 100644
--- a/ci/cscs-ci.yml
+++ b/ci/cscs-ci.yml
@@ -18,7 +18,7 @@ build_cp2k_job:
     - TAG=${TAG_IMAGE}-${TAG_DOCKERFILE}
     - echo "BUILD_IMAGE=${PERSIST_IMAGE_NAME}" > build.env
     - 'echo "INFO: Building image ${PERSIST_IMAGE_NAME}"'
-    - 'echo "INFO: Using NUM_CORES_BUILD_DEPS=${NUM_CORES_BUILD_DEPS}"'
+    - 'echo "INFO: Using MAX_TASKS=${MAX_TASKS}"'
     - 'echo "INFO: Created TAG=${TAG}"'
   artifacts:
     reports:
@@ -26,7 +26,7 @@ build_cp2k_job:
   variables:
     DOCKER_BUILD_ARGS: '[
         "BASE_IMAGE",
-        "NUM_PROCS=${NUM_CORES_BUILD_DEPS}"
+        "MAX_TASKS=${NUM_CORES_BUILD_DEPS}"
       ]'
     DOCKERFILE: ci/docker/build_cp2k_psmp.Dockerfile
     BASE_IMAGE: ubuntu:24.04
@@ -40,9 +40,13 @@ test_cp2k_job:
     - echo PATH=${PATH}
     - pwd
     - export
+    - cp2k.psmp -h -v
     - /opt/cp2k/bin/run_tests
   variables:
+    OMP_NUM_THREADS: 2
     SLURM_CONSTRAINT: mc
-    SLURM_NTASKS: 128
+    SLURM_CPU_BIND: verbose
+    SLURM_HINT: nomultithread
+    SLURM_NTASKS: ${MAX_TASKS}
     SLURM_TIMELIMIT: "60:00"
-    THREADS_MAX_PER_TASK: 2
+    SRUN_CPUS_PER_TASK: 2
diff --git a/ci/docker/build_cp2k_psmp.Dockerfile b/ci/docker/build_cp2k_psmp.Dockerfile
index 2f3b4d2c2e..f32a0a4fec 100644
--- a/ci/docker/build_cp2k_psmp.Dockerfile
+++ b/ci/docker/build_cp2k_psmp.Dockerfile
@@ -155,7 +155,8 @@ source /opt/cp2k/tools/toolchain/install/setup\n\
 >/opt/cp2k/bin/entrypoint.sh && chmod 755 /opt/cp2k/bin/entrypoint.sh
 
 # Create shortcut for regression test
-RUN printf "/opt/cp2k/tests/do_regtest.py --workbasedir /mnt \$* /opt/cp2k/bin psmp" \
+ARG MAX_TASKS
+RUN printf "/opt/cp2k/tests/do_regtest.py --maxtasks ${MAX_TASKS} --mpiexec srun --workbasedir /mnt \$* /opt/cp2k/bin psmp" \
 >/opt/cp2k/bin/run_tests && chmod 755 /opt/cp2k/bin/run_tests
 
 # Define entrypoint