Test new latest intel compiler on GitHub Action by carlocamilloni · Pull Request #990 · plumed/plumed2

.github/workflows/linuxWF.yml

            
                      Original file line number
                      Diff line number
                      Diff line change
                  
    @@ -26,7 +26,7 @@ jobs:
  
            - -debug-mpi-

    # temporarily commented out

    # see https://github.com/plumed/plumed2/issues/976

    #        - -intel-

            - -intel-

        steps:

        - uses: actions/checkout@v4

        - uses: actions/cache@v3

    @@ -113,17 +113,21 @@ jobs:
  
          # install INTEL at last since it modifies CC and CXX

          if: contains( matrix.variant, '-intel-' )

          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

            wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB

            sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB

            rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB

            #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

            sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran

            #sudo apt-get install intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl intel-oneapi-mkl-devel intel-oneapi-compiler-fortran

            sudo apt-get install intel-basekit intel-hpckit 

            source /opt/intel/oneapi/setvars.sh

            printenv >> $GITHUB_ENV

            echo "CXX=icpc" >> $GITHUB_ENV

            echo "CC=icc" >> $GITHUB_ENV

            echo "FC=ifort" >> $GITHUB_ENV

            echo "CXX=icpx" >> $GITHUB_ENV

            echo "CC=icx" >> $GITHUB_ENV

            echo "FC=ifx" >> $GITHUB_ENV

        - name: Install MPI

          # install MPI at last since it modifies CC and CXX

          if: contains( matrix.variant, '-mpi-' )

regtest/basic/rt-atomic-units/config

-Original file line number
+Diff line change
@@ -1,3 +1,3 @@
     type=driver
     # this is to test a different name
-    arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A"
+    arg="--plumed plumed.dat --trajectory-stride 1 --timestep 0.0005 --ixyz coord.xyz --length-units A --box 5,5,5"

regtest/basic/rt-combine-periodic/config

-Original file line number
+Diff line change
@@ -1,3 +1,3 @@
     type=driver
     # this is to test a different name
-    arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f"
+    arg="--plumed plumed.dat --trajectory-stride 10 --timestep 0.005 --ixyz tmp.xyz --dump-forces forces --dump-forces-fmt=%8.4f --box 13.86,6.4,8.8"

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