From c7748c589897e2f57d23b1734ce0e33cf1f8a6a0 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 17:51:45 +0100 Subject: [PATCH 1/9] CI: Switch to testing with ifx --- .github/workflows/gfortran.yml | 37 +++++++++------------------------- 1 file changed, 10 insertions(+), 27 deletions(-) diff --git a/.github/workflows/gfortran.yml b/.github/workflows/gfortran.yml index 32f3fc58..1e3e9e49 100644 --- a/.github/workflows/gfortran.yml +++ b/.github/workflows/gfortran.yml @@ -121,42 +121,25 @@ jobs: fail_ci_if_error: true intel_build: - name: Intel OneAPI build - runs-on: ubuntu-20.04 - env: - FC: mpiifort - # Use GCC for C++ code to speed up the build - #CC: icc - #CXX: icpc - APT_PACKAGES: >- - intel-oneapi-compiler-fortran - intel-oneapi-mpi - intel-oneapi-mpi-devel - # intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic + name: Intel ifx build + runs-on: ubuntu-22.04 steps: - uses: actions/checkout@v4 with: fetch-depth: 2 - - name: Add Intel repository - run: | - wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list - sudo apt-get update - - - name: Install Intel oneAPI compiler - run: | - sudo apt-get install ${{ env.APT_PACKAGES }} - source /opt/intel/oneapi/setvars.sh - printenv >> $GITHUB_ENV + - uses: fortran-lang/setup-fortran@v1 + id: setup-fortran + with: + compiler: intel # ifx + version: '2024.1' - name: Build ABIN - run: ./configure --mpi "" && make + run: ./configure && make env: - FFLAGS: -O0 -fopenmp -warn all,noextern + FFLAGS: -O0 -qopenmp + #FFLAGS: -O0 -qopenmp #-warn all,noextern - name: Run End-to-End tests run: make e2etest From ac899ac1efe16102346d90e7225b38d112b85e7a Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 18:17:52 +0100 Subject: [PATCH 2/9] Increase SHAKE NUM_THRE --- tests/SHAKE/NUM_THRE | 1 + 1 file changed, 1 insertion(+) create mode 100644 tests/SHAKE/NUM_THRE diff --git a/tests/SHAKE/NUM_THRE b/tests/SHAKE/NUM_THRE new file mode 100644 index 00000000..b1bd38b6 --- /dev/null +++ b/tests/SHAKE/NUM_THRE @@ -0,0 +1 @@ +13 From 0790f917d0e195ea805912c15257df9c7bd672a5 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 18:19:27 +0100 Subject: [PATCH 3/9] Remove deprecated actions/cache option --- .github/workflows/gfortran.yml | 6 ------ 1 file changed, 6 deletions(-) diff --git a/.github/workflows/gfortran.yml b/.github/workflows/gfortran.yml index 1e3e9e49..61db9c96 100644 --- a/.github/workflows/gfortran.yml +++ b/.github/workflows/gfortran.yml @@ -88,7 +88,6 @@ jobs: path: ~/pfunit/build/installed # To force a pFUnit rebuild (bust the cache), make a change to install_pfunit.sh key: ${{ runner.os }}-ubuntu20.04-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('dev_scripts/install_pfunit.sh') }} - save-always: true - name: Download and build pFUnit if: steps.pfunit-cache.outputs.cache-hit != 'true' @@ -216,7 +215,6 @@ jobs: with: path: ~/pfunit/build/installed key: ${{ runner.os }}-ubuntu22.04-pfunit-gfortran${{ env.GCC_V }}-${{ hashFiles('dev_scripts/install_pfunit.sh') }} - save-always: true - name: Download and build pFUnit if: steps.pfunit-cache.outputs.cache-hit != 'true' @@ -255,7 +253,6 @@ jobs: with: path: ~/pfunit/build/installed key: ${{ runner.os }}-ubuntu22.04-pfunit-gfortran-default-${{ hashFiles('dev_scripts/install_pfunit.sh') }} - save-always: true - name: Download and build pFUnit if: steps.pfunit-cache.outputs.cache-hit != 'true' @@ -324,7 +321,6 @@ jobs: with: path: ~/mpich/${{ env.MPICH_V }}/install key: ${{runner.os}}-ubuntu20.04-mpich${{ env.MPICH_V }}-gfortran${{ env.GCC_V }}-${{hashFiles('dev_scripts/install_mpich.sh')}} - save-always: true - name: Build and Install MPICH if: steps.mpich-cache.outputs.cache-hit != 'true' @@ -378,7 +374,6 @@ jobs: with: path: ~/openmpi/${{ env.OPENMPI_V }}/install key: ${{runner.os}}-ubuntu20.04-openmpi${{ env.OPENMPI_V }}-gfortran-default-${{hashFiles('dev_scripts/install_openmpi.sh')}} - save-always: true - name: Build and Install OpenMPI if: steps.openmpi-cache.outputs.cache-hit != 'true' @@ -423,7 +418,6 @@ jobs: with: path: ~/plumed/${{ env.PLUMED_V }}/install key: ${{runner.os}}-ubuntu20.04-plumed${{env.PLUMED_V}}-gcc-default-${{hashFiles('dev_scripts/install_plumed.sh')}} - save-always: true - name: Build and Install PLUMED if: steps.plumed-cache.outputs.cache-hit != 'true' From 464d8313403c8a390ec455f6de3e683a16ec856e Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 18:32:10 +0100 Subject: [PATCH 4/9] Tweaks --- .github/workflows/gfortran.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/gfortran.yml b/.github/workflows/gfortran.yml index 61db9c96..7a4cf7b3 100644 --- a/.github/workflows/gfortran.yml +++ b/.github/workflows/gfortran.yml @@ -21,6 +21,7 @@ env: # Reported by many people also at: # https://github.com/codecov/codecov-action/issues/926 CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }} + FORCE_COLOR: 1 jobs: @@ -107,10 +108,9 @@ jobs: with: name: ${{env.CODECOV_NAME}} flags: unittests - fail_ci_if_error: true + fail_ci_if_error: false - name: Run End-to-End tests - if: always() run: make e2etest - name: Codecov upload From 69805eba5855afd67794a5a92eca81833956ca0d Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 18:32:18 +0100 Subject: [PATCH 5/9] One less optimized build --- .github/workflows/gfortran.yml | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/.github/workflows/gfortran.yml b/.github/workflows/gfortran.yml index 7a4cf7b3..75c23b38 100644 --- a/.github/workflows/gfortran.yml +++ b/.github/workflows/gfortran.yml @@ -188,14 +188,12 @@ jobs: optimized_build: name: Optimized build - # NOTE: We use a more recent Ubuntu version here - # so we can test more recent GCC versions. runs-on: ubuntu-22.04 needs: basic_build strategy: fail-fast: false matrix: - gcc_v: [9, 11, 12] + gcc_v: [9, 12] env: FC: gfortran GCC_V: ${{ matrix.gcc_v}} From cc0c1759d28d70da772d5baffa2ab83cc654810d Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 18:38:47 +0100 Subject: [PATCH 6/9] Even less precision :-( --- tests/SHAKE/NUM_THRE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/SHAKE/NUM_THRE b/tests/SHAKE/NUM_THRE index b1bd38b6..48082f72 100644 --- a/tests/SHAKE/NUM_THRE +++ b/tests/SHAKE/NUM_THRE @@ -1 +1 @@ -13 +12 From 263e1777278b45466ebac380dcbbbe7c74bbc303 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 18:39:00 +0100 Subject: [PATCH 7/9] Rename Intel build --- .github/workflows/gfortran.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/gfortran.yml b/.github/workflows/gfortran.yml index 75c23b38..75ab24c1 100644 --- a/.github/workflows/gfortran.yml +++ b/.github/workflows/gfortran.yml @@ -120,7 +120,7 @@ jobs: fail_ci_if_error: true intel_build: - name: Intel ifx build + name: Intel build runs-on: ubuntu-22.04 steps: From 478247fd2318296965a640e829c06dbff1a9b235 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 18:39:44 +0100 Subject: [PATCH 8/9] Warn ifx --- .github/workflows/gfortran.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/gfortran.yml b/.github/workflows/gfortran.yml index 75ab24c1..e657e2fe 100644 --- a/.github/workflows/gfortran.yml +++ b/.github/workflows/gfortran.yml @@ -137,8 +137,7 @@ jobs: - name: Build ABIN run: ./configure && make env: - FFLAGS: -O0 -qopenmp - #FFLAGS: -O0 -qopenmp #-warn all,noextern + FFLAGS: -O0 -qopenmp -warn all,noextern - name: Run End-to-End tests run: make e2etest From f089dff9716120b38a68cbc982a6d986e2f4bd49 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 24 Oct 2024 18:42:31 +0100 Subject: [PATCH 9/9] comment out unused variable --- water_potentials/ps.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/water_potentials/ps.cpp b/water_potentials/ps.cpp index e3e04154..f083d8da 100644 --- a/water_potentials/ps.cpp +++ b/water_potentials/ps.cpp @@ -27,7 +27,7 @@ namespace { // two body parameters const double reoh = 0.958649; -const double thetae = 104.3475; +// const double thetae = 104.3475; const double b1 = 2.0; const double roh = 0.9519607159623009; const double alphaoh = 2.587949757553683;