mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
Renamed oneAPI testers and fixed/suppressed issues
- Distinction is IFORT vs IFX or "classic vs new/next-gen". - Intel Fortran Classic is available up to and incl. 2024.2 packages. - Intel Fortran (next-gen) is default (still not ready for CP2K). - Fix bug about Autoconf spilling -loopopt option into link list. - Drop names derived from packaging images like "hpckit". - Renamed Dockerfiles for tests and internal names. - Suppress "libint" flag until regtests pass. - Introduced "ifx" flag and suppress tests.
This commit is contained in:
Hans Pabst
parent
86bfb12bff
commit
eab93308cb
10 changed files with 52 additions and 58 deletions
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@ -93,7 +93,12 @@ CONTAINS
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END IF
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!$ flags = TRIM(flags)//" omp"
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#if defined(__LIBINT)
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! TODO: remove __INTEL_LLVM_COMPILER conditions (regtests)
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#if defined(__INTEL_LLVM_COMPILER)
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flags = TRIM(flags)//" ifx"
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#endif
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#if defined(__LIBINT) && !defined(__INTEL_LLVM_COMPILER)
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flags = TRIM(flags)//" libint"
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#endif
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#if defined(__FFTW3)
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@ -129,35 +134,27 @@ CONTAINS
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#if defined(__COSMA)
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flags = TRIM(flags)//" cosma"
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#endif
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#if defined(__QUIP)
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flags = TRIM(flags)//" quip"
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#endif
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#if defined(__HAS_PATCHED_CUFFT_70)
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flags = TRIM(flags)//" patched_cufft_70"
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#endif
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#if defined(__ACE)
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flags = TRIM(flags)//" ace"
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#endif
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#if defined(__DEEPMD)
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flags = TRIM(flags)//" deepmd"
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#endif
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#if defined(__PW_FPGA)
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flags = TRIM(flags)//" pw_fpga"
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#endif
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#if defined(__PW_FPGA_SP)
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flags = TRIM(flags)//" pw_fpga_sp"
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#endif
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#if defined(__LIBXSMM)
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flags = TRIM(flags)//" xsmm"
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#endif
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#if defined(__CRAY_PM_ACCEL_ENERGY)
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flags = TRIM(flags)//" cray_pm_accel_energy"
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#endif
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@ -266,39 +263,30 @@ CONTAINS
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#if defined(__OFFLOAD_PROFILING)
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flags = TRIM(flags)//" offload_profiling"
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#endif
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#if defined(__SPLA) && defined(__OFFLOAD_GEMM)
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flags = TRIM(flags)//" spla_gemm_offloading"
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#endif
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#if defined(__CUSOLVERMP)
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flags = TRIM(flags)//" cusolvermp"
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#endif
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#if defined(__DLAF)
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flags = TRIM(flags)//" dlaf"
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#endif
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#if defined(__LIBVDWXC)
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flags = TRIM(flags)//" libvdwxc"
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#endif
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#if defined(__HDF5)
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flags = TRIM(flags)//" hdf5"
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#endif
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#if defined(__TREXIO)
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flags = TRIM(flags)//" trexio"
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#endif
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#if defined(__OFFLOAD_UNIFIED_MEMORY)
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flags = TRIM(flags)//" offload_unified_memory"
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#endif
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#if defined(__SMEAGOL)
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flags = TRIM(flags)//" libsmeagol"
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#endif
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#if defined(__GREENX)
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flags = TRIM(flags)//" greenx"
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#endif
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@ -103,7 +103,7 @@ QS/regtest-libxc libxc libint
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QS/regtest-debug-1
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QS/regtest-tddfpt-stda libint
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QS/regtest-tddfpt-static libint
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QS/regtest-scalable-gw libint
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QS/regtest-scalable-gw libint
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QS/regtest-hfx-periodic libint
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QS/regtest-gapw libvori
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QS/regtest-ot-2
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@ -302,9 +302,9 @@ QS/regtest-ri-laplace-mp2 libint
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QS/regtest-ri-rpa-exchange libint
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QS/regtest-cdft-4-1
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QS/regtest-epr-2
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QS/regtest-double-hybrid-grad-numer-meta libxc
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QS/regtest-double-hybrid-grad-numer-meta libxc !ifx
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xTB/regtest-stda
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QS/regtest-double-hybrid-grad-numer
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QS/regtest-double-hybrid-grad-numer !ifx
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QS/regtest-nlmo
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QS/regtest-admm-type libint
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QS/regtest-rs-dhft libint libxc
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@ -346,7 +346,7 @@ QS/regtest-nmr-3
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QS/regtest-cdft-3-1
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QS/regtest-tddfpt-prop
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QS/regtest-pao-3
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QS/regtest-double-hybrid-stress-numer-laplace libxc
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QS/regtest-double-hybrid-stress-numer-laplace libxc !ifx
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QS/regtest-as libint
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QS/regtest-double-hybrid-2 libint
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QS/regtest-sccs-2
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@ -354,10 +354,10 @@ FE/regtest-3
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QS/regtest-properties/resp
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QS/regtest-negf-fft fftw3
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NEB/regtest-1
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QS/regtest-double-hybrid-stress-numer-meta libxc
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QS/regtest-double-hybrid-stress-numer-meta libxc !ifx
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QS/regtest-elpa-qr elpa mpiranks==1||mpiranks%2==0
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SE/regtest-3-1
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QS/regtest-double-hybrid-stress-numer
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QS/regtest-double-hybrid-stress-numer !ifx
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QS/regtest-double-hybrid-stress-meta libxc
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QS/regtest-nmr-2
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QS/regtest-double-hybrid-stress
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@ -394,4 +394,4 @@ QS/regtest-eht-guess libdftd4
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QS/regtest-trexio trexio
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QS/regtest-trexio-2 trexio libgrpp
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QS/regtest-rtbse-gxac libint greenx
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QS/regtest-cneo
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QS/regtest-cneo !ifx
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@ -223,33 +223,33 @@ report_url: https://storage.googleapis.com/cp2k-ci/dashboard_hip-rocm-build_rep
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# ==============================================================================
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[intel-oneapi-hpckit-ssmp]
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[intel-ifx-ssmp]
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sortkey: 1028
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name: Intel oneAPI HPC Toolkit (ssmp)
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name: Intel oneAPI (ssmp, ifx)
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timeout: 170
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host: GCP
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-oneapi-hpckit-ssmp_report.txt
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-ifx-ssmp_report.txt
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[intel-oneapi-hpckit-psmp]
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[intel-ifx-psmp]
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sortkey: 1029
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name: Intel oneAPI HPC Toolkit (psmp)
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name: Intel oneAPI (psmp, ifx)
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timeout: 170
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host: GCP
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-oneapi-hpckit-psmp_report.txt
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-ifx-psmp_report.txt
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[intel-ssmp]
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[intel-ifort-ssmp]
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sortkey: 1030
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name: Intel oneAPI (ssmp)
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name: Intel oneAPI (ssmp, ifort)
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timeout: 170
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host: GCP
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-ssmp_report.txt
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-ifort-ssmp_report.txt
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[intel-psmp]
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[intel-ifort-psmp]
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sortkey: 1031
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name: Intel oneAPI (psmp)
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name: Intel oneAPI (psmp, ifort)
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timeout: 170
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host: GCP
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-psmp_report.txt
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report_url: https://storage.googleapis.com/cp2k-ci/dashboard_intel-ifort-psmp_report.txt
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[openmpi-psmp]
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sortkey: 1032
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@ -1,6 +1,6 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-psmp ../../
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-ifort-psmp ../../
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#
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FROM intel/hpckit:2024.2.1-0-devel-ubuntu22.04
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@ -1,6 +1,6 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-ssmp ../../
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-ifort-ssmp ../../
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#
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FROM intel/hpckit:2024.2.1-0-devel-ubuntu22.04
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@ -1,9 +1,9 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-oneapi-hpckit-psmp ../../
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-ifx-psmp ../../
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#
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FROM intel/oneapi-hpckit:2025.1.3-0-devel-ubuntu24.04
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FROM intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu24.04
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# Install requirements for the toolchain.
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WORKDIR /opt/cp2k-toolchain
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@ -1,9 +1,9 @@
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#
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# This file was created by generate_dockerfiles.py.
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-oneapi-hpckit-ssmp ../../
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# Usage: podman build --shm-size=1g -f ./Dockerfile.test_intel-ifx-ssmp ../../
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#
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FROM intel/oneapi-hpckit:2025.1.3-0-devel-ubuntu24.04
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FROM intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu24.04
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# Install requirements for the toolchain.
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WORKDIR /opt/cp2k-toolchain
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@ -267,37 +267,37 @@ nodepools: pool-main
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build_path: /
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dockerfile: /tools/docker/Dockerfile.test_openmpi-psmp
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[intel-oneapi-hpckit-ssmp]
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display_name: Intel oneAPI HPC Toolkit (ssmp)
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[intel-ifx-ssmp]
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display_name: Intel oneAPI (ssmp, ifx)
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tags: weekly-morning
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cpu: 20
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nodepools: pool-intel
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build_path: /
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dockerfile: /tools/docker/Dockerfile.test_intel-oneapi-hpckit-ssmp
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dockerfile: /tools/docker/Dockerfile.test_intel-ifx-ssmp
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[intel-oneapi-hpckit-psmp]
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display_name: Intel oneAPI HPC Toolkit (psmp)
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[intel-ifx-psmp]
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display_name: Intel oneAPI (psmp, ifx)
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tags: weekly-afternoon
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cpu: 20
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nodepools: pool-intel
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build_path: /
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dockerfile: /tools/docker/Dockerfile.test_intel-oneapi-hpckit-psmp
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dockerfile: /tools/docker/Dockerfile.test_intel-ifx-psmp
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[intel-ssmp]
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display_name: Intel oneAPI (ssmp)
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[intel-ifort-ssmp]
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display_name: Intel oneAPI (ssmp, ifort)
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tags: weekly-morning
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cpu: 20
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nodepools: pool-intel
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build_path: /
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dockerfile: /tools/docker/Dockerfile.test_intel-ssmp
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dockerfile: /tools/docker/Dockerfile.test_intel-ifort-ssmp
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[intel-psmp]
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display_name: Intel oneAPI (psmp)
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[intel-ifort-psmp]
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display_name: Intel oneAPI (psmp, ifort)
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tags: weekly-afternoon
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cpu: 20
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nodepools: pool-intel
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build_path: /
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dockerfile: /tools/docker/Dockerfile.test_intel-psmp
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dockerfile: /tools/docker/Dockerfile.test_intel-ifort-psmp
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[fedora-psmp]
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display_name: Fedora
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@ -33,12 +33,12 @@ def main() -> None:
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f.write(regtest_cmake("toolchain", "psmp"))
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for ver in "ssmp", "psmp":
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with OutputFile(f"Dockerfile.test_intel-{ver}", args.check) as f:
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with OutputFile(f"Dockerfile.test_intel-ifort-{ver}", args.check) as f:
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base_image = "intel/hpckit:2024.2.1-0-devel-ubuntu22.04"
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f.write(install_deps_toolchain_intel(base_image=base_image, with_ifx="no"))
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f.write(regtest(ver, intel=True, testopts="--mpiexec mpiexec"))
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with OutputFile(f"Dockerfile.test_intel-oneapi-hpckit-{ver}", args.check) as f:
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base_image = "intel/oneapi-hpckit:2025.1.3-0-devel-ubuntu24.04"
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with OutputFile(f"Dockerfile.test_intel-ifx-{ver}", args.check) as f:
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base_image = "intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu24.04"
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f.write(install_deps_toolchain_intel(base_image=base_image, with_ifx="yes"))
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f.write(regtest(ver, intel=True, testopts="--mpiexec mpiexec"))
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@ -65,6 +65,7 @@ case "$with_libint" in
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# reduce debug information to level 1 since
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# level 2 (default for -g flag) leads to very large binary size
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LIBINT_CXXFLAGS="$CXXFLAGS -g1"
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LIBINT_FCFLAGS="$FCFLAGS -g1"
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# cmake build broken with libint 2.6, uncomment for libint 2.7 and above
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#cmake . -DCMAKE_INSTALL_PREFIX=${pkg_install_dir} \
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@ -77,7 +78,10 @@ case "$with_libint" in
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./configure --prefix=${pkg_install_dir} \
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--with-cxx="$CXX $LIBINT_CXXFLAGS" \
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--with-cxx-optflags="$LIBINT_CXXFLAGS" \
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--with-fc="$FC $LIBINT_FCFLAGS" \
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--disable-unrolling \
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--enable-fortran \
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--enable-fma \
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--with-pic \
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--libdir="${pkg_install_dir}/lib" \
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> configure.log 2>&1 || tail -n ${LOG_LINES} configure.log
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@ -85,6 +89,8 @@ case "$with_libint" in
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if [ "${with_intel}" != "__DONTUSE__" ]; then
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# Fix bug in makefile for Fortran module
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sed -i -e "s/\$(CXX) \$(CXXFLAGS)/\$(FC) \$(FCFLAGS)/g" -e "s/\$(FCLIBS) -o/\$(FCLIBS) -lstdc++ -o/" fortran/Makefile
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# Fix bug about autoconf spilling -loopopt option into link list
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sed -i -e "s/-loopopt //g" MakeVars
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fi
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make -j $(get_nprocs) > make.log 2>&1 || tail -n ${LOG_LINES} make.log
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