From 22d13e016e5c61a5131d45e00cc9744290cec22c Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Wed, 28 May 2025 16:29:09 +0200 Subject: [PATCH] Add regression tester for new Intel ifx compiler Test the latest Intel oneAPI HPC Toolkit version with ssmp and psmp using the new ifx Fortran compiler. The existing Intel tests use still the old ifort compiler. --- tools/dashboard/dashboard.conf | 12 +++ tools/docker/Dockerfile.build_hip_rocm_Mi100 | 2 +- tools/docker/Dockerfile.build_hip_rocm_Mi50 | 2 +- tools/docker/Dockerfile.test_aiida | 2 +- tools/docker/Dockerfile.test_arm64-psmp | 2 +- tools/docker/Dockerfile.test_asan-psmp | 2 +- tools/docker/Dockerfile.test_asan-ssmp | 2 +- tools/docker/Dockerfile.test_ase | 2 +- tools/docker/Dockerfile.test_conventions | 2 +- tools/docker/Dockerfile.test_coverage-pdbg | 2 +- tools/docker/Dockerfile.test_coverage-sdbg | 2 +- tools/docker/Dockerfile.test_cuda_A100 | 2 +- tools/docker/Dockerfile.test_cuda_P100 | 2 +- tools/docker/Dockerfile.test_cuda_V100 | 2 +- tools/docker/Dockerfile.test_doxygen | 2 +- tools/docker/Dockerfile.test_fedora-psmp | 2 +- tools/docker/Dockerfile.test_gcc10 | 2 +- tools/docker/Dockerfile.test_gcc11 | 2 +- tools/docker/Dockerfile.test_gcc12 | 2 +- tools/docker/Dockerfile.test_gcc13 | 2 +- tools/docker/Dockerfile.test_gcc14 | 2 +- tools/docker/Dockerfile.test_gcc8 | 2 +- tools/docker/Dockerfile.test_gcc9 | 2 +- tools/docker/Dockerfile.test_generic_pdbg | 2 +- tools/docker/Dockerfile.test_generic_psmp | 2 +- tools/docker/Dockerfile.test_generic_sdbg | 2 +- tools/docker/Dockerfile.test_generic_ssmp | 2 +- tools/docker/Dockerfile.test_gromacs | 2 +- tools/docker/Dockerfile.test_hip_cuda_A100 | 2 +- tools/docker/Dockerfile.test_hip_cuda_P100 | 2 +- tools/docker/Dockerfile.test_hip_cuda_V100 | 2 +- tools/docker/Dockerfile.test_hip_rocm_Mi100 | 2 +- tools/docker/Dockerfile.test_hip_rocm_Mi50 | 2 +- tools/docker/Dockerfile.test_i-pi | 2 +- .../Dockerfile.test_intel-oneapi-hpckit-psmp | 96 +++++++++++++++++++ .../Dockerfile.test_intel-oneapi-hpckit-ssmp | 96 +++++++++++++++++++ tools/docker/Dockerfile.test_intel-psmp | 3 +- tools/docker/Dockerfile.test_intel-ssmp | 3 +- tools/docker/Dockerfile.test_manual | 2 +- tools/docker/Dockerfile.test_minimal | 2 +- tools/docker/Dockerfile.test_misc | 2 +- tools/docker/Dockerfile.test_nvhpc | 2 +- tools/docker/Dockerfile.test_openmpi-psmp | 2 +- tools/docker/Dockerfile.test_pdbg | 2 +- tools/docker/Dockerfile.test_performance | 2 +- .../Dockerfile.test_performance_cuda_A100 | 2 +- .../Dockerfile.test_performance_cuda_P100 | 2 +- .../Dockerfile.test_performance_cuda_V100 | 2 +- tools/docker/Dockerfile.test_precommit | 2 +- tools/docker/Dockerfile.test_psmp | 2 +- tools/docker/Dockerfile.test_sdbg | 2 +- tools/docker/Dockerfile.test_spack | 2 +- tools/docker/Dockerfile.test_ssmp | 2 +- tools/docker/generate_dockerfiles.py | 29 +++++- 54 files changed, 281 insertions(+), 54 deletions(-) create mode 100644 tools/docker/Dockerfile.test_intel-oneapi-hpckit-psmp create mode 100644 tools/docker/Dockerfile.test_intel-oneapi-hpckit-ssmp diff --git a/tools/dashboard/dashboard.conf b/tools/dashboard/dashboard.conf index 7b7c4bdad6..b6cb6234ad 100644 --- a/tools/dashboard/dashboard.conf +++ b/tools/dashboard/dashboard.conf @@ -202,6 +202,18 @@ report_url: https://storage.googleapis.com/cp2k-ci/dashboard_hip-rocm-build_rep # ============================================================================== +[intel-oneapi-hpckit-ssmp] +sortkey: 1028 +name: Intel oneAPI HPC Toolkit (ssmp) +host: GCP +report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-oneapi-hpckit-ssmp_report.txt + +[intel-oneapi-hpckit-psmp] +sortkey: 1029 +name: Intel oneAPI HPC Toolkit (psmp) +host: GCP +report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-oneapi-hpckit-psmp_report.txt + [intel-ssmp] sortkey: 1030 name: Intel oneAPI (ssmp) diff --git a/tools/docker/Dockerfile.build_hip_rocm_Mi100 b/tools/docker/Dockerfile.build_hip_rocm_Mi100 index 39c60bfd46..48c4d29df9 100644 --- a/tools/docker/Dockerfile.build_hip_rocm_Mi100 +++ b/tools/docker/Dockerfile.build_hip_rocm_Mi100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.build_hip_rocm_Mi100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.build_hip_rocm_Mi100 ../../ # FROM rocm/dev-ubuntu-22.04:5.3.2-complete diff --git a/tools/docker/Dockerfile.build_hip_rocm_Mi50 b/tools/docker/Dockerfile.build_hip_rocm_Mi50 index 264941676c..cfb11e9992 100644 --- a/tools/docker/Dockerfile.build_hip_rocm_Mi50 +++ b/tools/docker/Dockerfile.build_hip_rocm_Mi50 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.build_hip_rocm_Mi50 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.build_hip_rocm_Mi50 ../../ # FROM rocm/dev-ubuntu-22.04:5.3.2-complete diff --git a/tools/docker/Dockerfile.test_aiida b/tools/docker/Dockerfile.test_aiida index c6b2a09e75..0dac32067b 100644 --- a/tools/docker/Dockerfile.test_aiida +++ b/tools/docker/Dockerfile.test_aiida @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_aiida ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_aiida ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_arm64-psmp b/tools/docker/Dockerfile.test_arm64-psmp index 0219c5381a..f11a9acbc0 100644 --- a/tools/docker/Dockerfile.test_arm64-psmp +++ b/tools/docker/Dockerfile.test_arm64-psmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_arm64-psmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_arm64-psmp ../../ # FROM arm64v8/ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_asan-psmp b/tools/docker/Dockerfile.test_asan-psmp index 4c9e47034e..6062d8334f 100644 --- a/tools/docker/Dockerfile.test_asan-psmp +++ b/tools/docker/Dockerfile.test_asan-psmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_asan-psmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_asan-psmp ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_asan-ssmp b/tools/docker/Dockerfile.test_asan-ssmp index a9cbdce4dd..f79a929e08 100644 --- a/tools/docker/Dockerfile.test_asan-ssmp +++ b/tools/docker/Dockerfile.test_asan-ssmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_asan-ssmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_asan-ssmp ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_ase b/tools/docker/Dockerfile.test_ase index f199447d9e..af35f0d2e2 100644 --- a/tools/docker/Dockerfile.test_ase +++ b/tools/docker/Dockerfile.test_ase @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_ase ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_ase ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_conventions b/tools/docker/Dockerfile.test_conventions index 9ae9c32b73..f901ac1551 100644 --- a/tools/docker/Dockerfile.test_conventions +++ b/tools/docker/Dockerfile.test_conventions @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_conventions ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_conventions ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_coverage-pdbg b/tools/docker/Dockerfile.test_coverage-pdbg index 9ca912b4c5..021657e58e 100644 --- a/tools/docker/Dockerfile.test_coverage-pdbg +++ b/tools/docker/Dockerfile.test_coverage-pdbg @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_coverage-pdbg ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_coverage-pdbg ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_coverage-sdbg b/tools/docker/Dockerfile.test_coverage-sdbg index 9ad4060f82..03eaf31835 100644 --- a/tools/docker/Dockerfile.test_coverage-sdbg +++ b/tools/docker/Dockerfile.test_coverage-sdbg @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_coverage-sdbg ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_coverage-sdbg ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_cuda_A100 b/tools/docker/Dockerfile.test_cuda_A100 index 254ad2c1bf..0e4f1d6dce 100644 --- a/tools/docker/Dockerfile.test_cuda_A100 +++ b/tools/docker/Dockerfile.test_cuda_A100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_cuda_A100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_cuda_A100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_cuda_P100 b/tools/docker/Dockerfile.test_cuda_P100 index 283def59c3..7db2447ec9 100644 --- a/tools/docker/Dockerfile.test_cuda_P100 +++ b/tools/docker/Dockerfile.test_cuda_P100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_cuda_P100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_cuda_P100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_cuda_V100 b/tools/docker/Dockerfile.test_cuda_V100 index 69e124a178..117b99752c 100644 --- a/tools/docker/Dockerfile.test_cuda_V100 +++ b/tools/docker/Dockerfile.test_cuda_V100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_cuda_V100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_cuda_V100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_doxygen b/tools/docker/Dockerfile.test_doxygen index 7aebca072d..78385398de 100644 --- a/tools/docker/Dockerfile.test_doxygen +++ b/tools/docker/Dockerfile.test_doxygen @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_doxygen ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_doxygen ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_fedora-psmp b/tools/docker/Dockerfile.test_fedora-psmp index a22652a6a5..167e922bd4 100644 --- a/tools/docker/Dockerfile.test_fedora-psmp +++ b/tools/docker/Dockerfile.test_fedora-psmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_fedora-psmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_fedora-psmp ../../ # FROM fedora:41 diff --git a/tools/docker/Dockerfile.test_gcc10 b/tools/docker/Dockerfile.test_gcc10 index cc431c649a..0329d628d2 100644 --- a/tools/docker/Dockerfile.test_gcc10 +++ b/tools/docker/Dockerfile.test_gcc10 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_gcc10 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gcc10 ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_gcc11 b/tools/docker/Dockerfile.test_gcc11 index d6087a1186..91f56dcf8f 100644 --- a/tools/docker/Dockerfile.test_gcc11 +++ b/tools/docker/Dockerfile.test_gcc11 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_gcc11 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gcc11 ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_gcc12 b/tools/docker/Dockerfile.test_gcc12 index 23d224ad03..623026eeb2 100644 --- a/tools/docker/Dockerfile.test_gcc12 +++ b/tools/docker/Dockerfile.test_gcc12 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_gcc12 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gcc12 ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_gcc13 b/tools/docker/Dockerfile.test_gcc13 index 496d583869..5aba2d8665 100644 --- a/tools/docker/Dockerfile.test_gcc13 +++ b/tools/docker/Dockerfile.test_gcc13 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_gcc13 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gcc13 ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_gcc14 b/tools/docker/Dockerfile.test_gcc14 index a84f7b51d2..55350de2a6 100644 --- a/tools/docker/Dockerfile.test_gcc14 +++ b/tools/docker/Dockerfile.test_gcc14 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_gcc14 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gcc14 ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_gcc8 b/tools/docker/Dockerfile.test_gcc8 index 9e872097b0..4bcd4ee9cd 100644 --- a/tools/docker/Dockerfile.test_gcc8 +++ b/tools/docker/Dockerfile.test_gcc8 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_gcc8 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gcc8 ../../ # FROM ubuntu:20.04 diff --git a/tools/docker/Dockerfile.test_gcc9 b/tools/docker/Dockerfile.test_gcc9 index 078b49be89..d5b1cf7f88 100644 --- a/tools/docker/Dockerfile.test_gcc9 +++ b/tools/docker/Dockerfile.test_gcc9 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_gcc9 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gcc9 ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_generic_pdbg b/tools/docker/Dockerfile.test_generic_pdbg index 1c67e38bd6..1687e2cb1e 100644 --- a/tools/docker/Dockerfile.test_generic_pdbg +++ b/tools/docker/Dockerfile.test_generic_pdbg @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_generic_pdbg ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_generic_pdbg ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_generic_psmp b/tools/docker/Dockerfile.test_generic_psmp index e82eee2bda..beef425ee9 100644 --- a/tools/docker/Dockerfile.test_generic_psmp +++ b/tools/docker/Dockerfile.test_generic_psmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_generic_psmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_generic_psmp ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_generic_sdbg b/tools/docker/Dockerfile.test_generic_sdbg index b9e4a09783..e0193ae1d6 100644 --- a/tools/docker/Dockerfile.test_generic_sdbg +++ b/tools/docker/Dockerfile.test_generic_sdbg @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_generic_sdbg ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_generic_sdbg ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_generic_ssmp b/tools/docker/Dockerfile.test_generic_ssmp index 726ed3c662..bb12a3b0e3 100644 --- a/tools/docker/Dockerfile.test_generic_ssmp +++ b/tools/docker/Dockerfile.test_generic_ssmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_generic_ssmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_generic_ssmp ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_gromacs b/tools/docker/Dockerfile.test_gromacs index ce2b5a01ab..5f9fa45689 100644 --- a/tools/docker/Dockerfile.test_gromacs +++ b/tools/docker/Dockerfile.test_gromacs @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_gromacs ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_gromacs ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_hip_cuda_A100 b/tools/docker/Dockerfile.test_hip_cuda_A100 index 714e01b73c..286fced430 100644 --- a/tools/docker/Dockerfile.test_hip_cuda_A100 +++ b/tools/docker/Dockerfile.test_hip_cuda_A100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_hip_cuda_A100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_hip_cuda_A100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_hip_cuda_P100 b/tools/docker/Dockerfile.test_hip_cuda_P100 index fa9e88176b..41d9943ac1 100644 --- a/tools/docker/Dockerfile.test_hip_cuda_P100 +++ b/tools/docker/Dockerfile.test_hip_cuda_P100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_hip_cuda_P100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_hip_cuda_P100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_hip_cuda_V100 b/tools/docker/Dockerfile.test_hip_cuda_V100 index b1bcb7317e..5b6407c62e 100644 --- a/tools/docker/Dockerfile.test_hip_cuda_V100 +++ b/tools/docker/Dockerfile.test_hip_cuda_V100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_hip_cuda_V100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_hip_cuda_V100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_hip_rocm_Mi100 b/tools/docker/Dockerfile.test_hip_rocm_Mi100 index ad0de87f9e..31d1926981 100644 --- a/tools/docker/Dockerfile.test_hip_rocm_Mi100 +++ b/tools/docker/Dockerfile.test_hip_rocm_Mi100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_hip_rocm_Mi100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_hip_rocm_Mi100 ../../ # FROM rocm/dev-ubuntu-22.04:5.3.2-complete diff --git a/tools/docker/Dockerfile.test_hip_rocm_Mi50 b/tools/docker/Dockerfile.test_hip_rocm_Mi50 index 9a5ff2c2cb..87b6d6df09 100644 --- a/tools/docker/Dockerfile.test_hip_rocm_Mi50 +++ b/tools/docker/Dockerfile.test_hip_rocm_Mi50 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_hip_rocm_Mi50 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_hip_rocm_Mi50 ../../ # FROM rocm/dev-ubuntu-22.04:5.3.2-complete diff --git a/tools/docker/Dockerfile.test_i-pi b/tools/docker/Dockerfile.test_i-pi index 5835625a11..e3f0e8b77c 100644 --- a/tools/docker/Dockerfile.test_i-pi +++ b/tools/docker/Dockerfile.test_i-pi @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_i-pi ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_i-pi ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_intel-oneapi-hpckit-psmp b/tools/docker/Dockerfile.test_intel-oneapi-hpckit-psmp new file mode 100644 index 0000000000..f4ad67a630 --- /dev/null +++ b/tools/docker/Dockerfile.test_intel-oneapi-hpckit-psmp @@ -0,0 +1,96 @@ +# +# This file was created by generate_dockerfiles.py. +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-oneapi-hpckit-psmp ../../ +# + +FROM intel/oneapi-hpckit:2025.1.3-0-devel-ubuntu24.04 + +# 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 \ + --install-all \ + --with-dbcsr=no \ + --with-ifx=yes \ + --with-intelmpi \ + --with-mkl \ + --with-libsmeagol \ + --with-libtorch=no \ + --with-deepmd=no \ + --dry-run + +# Dry-run leaves behind config files for the followup install scripts. +# This breaks up the lengthy installation into smaller 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/stage9/ ./scripts/stage9/ +RUN ./scripts/stage9/install_stage9.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 + +# 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/" +COPY ./data ./data +COPY ./tests ./tests +COPY ./tools/regtesting ./tools/regtesting + +# Run regression tests. +ARG TESTOPTS="--mpiexec mpiexec" +COPY ./tools/docker/scripts/test_regtest.sh ./ +RUN /bin/bash -o pipefail -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)/' +ENTRYPOINT [] + +#EOF diff --git a/tools/docker/Dockerfile.test_intel-oneapi-hpckit-ssmp b/tools/docker/Dockerfile.test_intel-oneapi-hpckit-ssmp new file mode 100644 index 0000000000..df736cdfb0 --- /dev/null +++ b/tools/docker/Dockerfile.test_intel-oneapi-hpckit-ssmp @@ -0,0 +1,96 @@ +# +# This file was created by generate_dockerfiles.py. +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-oneapi-hpckit-ssmp ../../ +# + +FROM intel/oneapi-hpckit:2025.1.3-0-devel-ubuntu24.04 + +# 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 \ + --install-all \ + --with-dbcsr=no \ + --with-ifx=yes \ + --with-intelmpi \ + --with-mkl \ + --with-libsmeagol \ + --with-libtorch=no \ + --with-deepmd=no \ + --dry-run + +# Dry-run leaves behind config files for the followup install scripts. +# This breaks up the lengthy installation into smaller 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/stage9/ ./scripts/stage9/ +RUN ./scripts/stage9/install_stage9.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 + +# Install CP2K using local.ssmp. +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.ssmp ./arch/" +COPY ./data ./data +COPY ./tests ./tests +COPY ./tools/regtesting ./tools/regtesting + +# Run regression tests. +ARG TESTOPTS="--mpiexec mpiexec" +COPY ./tools/docker/scripts/test_regtest.sh ./ +RUN /bin/bash -o pipefail -c " \ + TESTOPTS='${TESTOPTS}' \ + ./test_regtest.sh 'local' 'ssmp' |& 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)/' +ENTRYPOINT [] + +#EOF diff --git a/tools/docker/Dockerfile.test_intel-psmp b/tools/docker/Dockerfile.test_intel-psmp index 71e5dea65a..831e3a448d 100644 --- a/tools/docker/Dockerfile.test_intel-psmp +++ b/tools/docker/Dockerfile.test_intel-psmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_intel-psmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-psmp ../../ # FROM intel/hpckit:2024.2.1-0-devel-ubuntu22.04 @@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh . RUN ./install_cp2k_toolchain.sh \ --install-all \ --with-dbcsr=no \ + --with-ifx=no \ --with-intelmpi \ --with-mkl \ --with-libsmeagol \ diff --git a/tools/docker/Dockerfile.test_intel-ssmp b/tools/docker/Dockerfile.test_intel-ssmp index 7825a86ce5..9e90c9d059 100644 --- a/tools/docker/Dockerfile.test_intel-ssmp +++ b/tools/docker/Dockerfile.test_intel-ssmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_intel-ssmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-ssmp ../../ # FROM intel/hpckit:2024.2.1-0-devel-ubuntu22.04 @@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh . RUN ./install_cp2k_toolchain.sh \ --install-all \ --with-dbcsr=no \ + --with-ifx=no \ --with-intelmpi \ --with-mkl \ --with-libsmeagol \ diff --git a/tools/docker/Dockerfile.test_manual b/tools/docker/Dockerfile.test_manual index 968d76e479..d2a0e40599 100644 --- a/tools/docker/Dockerfile.test_manual +++ b/tools/docker/Dockerfile.test_manual @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_manual ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_manual ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_minimal b/tools/docker/Dockerfile.test_minimal index 7c6af0d7a2..4c3dcb9874 100644 --- a/tools/docker/Dockerfile.test_minimal +++ b/tools/docker/Dockerfile.test_minimal @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_minimal ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_minimal ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_misc b/tools/docker/Dockerfile.test_misc index 53f055e490..d104d61dba 100644 --- a/tools/docker/Dockerfile.test_misc +++ b/tools/docker/Dockerfile.test_misc @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_misc ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_misc ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_nvhpc b/tools/docker/Dockerfile.test_nvhpc index 9488b36cb4..61bef18740 100644 --- a/tools/docker/Dockerfile.test_nvhpc +++ b/tools/docker/Dockerfile.test_nvhpc @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_nvhpc ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_nvhpc ../../ # FROM ubuntu:22.04 diff --git a/tools/docker/Dockerfile.test_openmpi-psmp b/tools/docker/Dockerfile.test_openmpi-psmp index d3bb35d2b3..bdf1280020 100644 --- a/tools/docker/Dockerfile.test_openmpi-psmp +++ b/tools/docker/Dockerfile.test_openmpi-psmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_openmpi-psmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_openmpi-psmp ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_pdbg b/tools/docker/Dockerfile.test_pdbg index 68c236fe86..64c36cc114 100644 --- a/tools/docker/Dockerfile.test_pdbg +++ b/tools/docker/Dockerfile.test_pdbg @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_pdbg ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_pdbg ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_performance b/tools/docker/Dockerfile.test_performance index 583fd2b687..9f9070c1a2 100644 --- a/tools/docker/Dockerfile.test_performance +++ b/tools/docker/Dockerfile.test_performance @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_performance ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_performance ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_performance_cuda_A100 b/tools/docker/Dockerfile.test_performance_cuda_A100 index 73de5d6d4e..0ee734e82e 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_A100 +++ b/tools/docker/Dockerfile.test_performance_cuda_A100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_performance_cuda_A100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_performance_cuda_A100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_performance_cuda_P100 b/tools/docker/Dockerfile.test_performance_cuda_P100 index 56e8c402f0..14e4caa391 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_P100 +++ b/tools/docker/Dockerfile.test_performance_cuda_P100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_performance_cuda_P100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_performance_cuda_P100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_performance_cuda_V100 b/tools/docker/Dockerfile.test_performance_cuda_V100 index 74e9fe7f93..83acb70b95 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_V100 +++ b/tools/docker/Dockerfile.test_performance_cuda_V100 @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_performance_cuda_V100 ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_performance_cuda_V100 ../../ # FROM nvidia/cuda:11.8.0-devel-ubuntu22.04 diff --git a/tools/docker/Dockerfile.test_precommit b/tools/docker/Dockerfile.test_precommit index 2144fe34d3..32ee2ba76b 100644 --- a/tools/docker/Dockerfile.test_precommit +++ b/tools/docker/Dockerfile.test_precommit @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_precommit ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_precommit ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_psmp b/tools/docker/Dockerfile.test_psmp index 03d7540904..4908ead35e 100644 --- a/tools/docker/Dockerfile.test_psmp +++ b/tools/docker/Dockerfile.test_psmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_psmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_psmp ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_sdbg b/tools/docker/Dockerfile.test_sdbg index 6e61a2f99e..3c16b7e9fb 100644 --- a/tools/docker/Dockerfile.test_sdbg +++ b/tools/docker/Dockerfile.test_sdbg @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_sdbg ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_sdbg ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_spack b/tools/docker/Dockerfile.test_spack index c04fea47b2..41b5189354 100644 --- a/tools/docker/Dockerfile.test_spack +++ b/tools/docker/Dockerfile.test_spack @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_spack ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_spack ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/Dockerfile.test_ssmp b/tools/docker/Dockerfile.test_ssmp index c7536affd5..9e16f6a8c5 100644 --- a/tools/docker/Dockerfile.test_ssmp +++ b/tools/docker/Dockerfile.test_ssmp @@ -1,6 +1,6 @@ # # This file was created by generate_dockerfiles.py. -# Usage: podman build -f ./Dockerfile.test_ssmp ../../ +# Usage: podman build --shm-size=1g -f ./Dockerfile.test_ssmp ../../ # FROM ubuntu:24.04 diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index 9b12038177..64b6e707b1 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -38,7 +38,22 @@ def main() -> None: for version in "ssmp", "psmp": with OutputFile(f"Dockerfile.test_intel-{version}", args.check) as f: - f.write(install_deps_toolchain_intel()) + f.write( + install_deps_toolchain_intel( + base_image="intel/hpckit:2024.2.1-0-devel-ubuntu22.04", + with_ifx="no", + ) + ) + f.write(regtest(version, intel=True, testopts="--mpiexec mpiexec")) + with OutputFile( + f"Dockerfile.test_intel-oneapi-hpckit-{version}", args.check + ) as f: + f.write( + install_deps_toolchain_intel( + base_image="intel/oneapi-hpckit:2025.1.3-0-devel-ubuntu24.04", + with_ifx="yes", + ) + ) f.write(regtest(version, intel=True, testopts="--mpiexec mpiexec")) with OutputFile(f"Dockerfile.test_nvhpc", args.check) as f: @@ -523,14 +538,18 @@ RUN ln -sf /usr/bin/gcc-{gcc_version} /usr/local/bin/gcc && \ # ====================================================================================== -def install_deps_toolchain_intel() -> str: +def install_deps_toolchain_intel( + base_image: str = "intel/hpckit:2024.2.1-0-devel-ubuntu22.04", + with_ifx: str = "no", +) -> str: return rf""" -FROM intel/hpckit:2024.2.1-0-devel-ubuntu22.04 +FROM {base_image} """ + install_toolchain( base_image="ubuntu", install_all="", with_dbcsr="no", + with_ifx=with_ifx, with_intelmpi="", with_mkl="", with_libsmeagol="", @@ -919,7 +938,9 @@ class OutputFile: self.content = io.StringIO() self.content.write(f"#\n") self.content.write(f"# This file was created by generate_dockerfiles.py.\n") - self.content.write(f"# Usage: podman build -f ./{filename} ../../\n") + self.content.write( + f"# Usage: podman build --shm-size=1g -f ./{filename} ../../\n" + ) self.content.write(f"#\n") def __enter__(self) -> io.StringIO: