Enable toolchain build for target CPU

- toolchain flag --target-cpu=<cpu> added to facilitate cross-compilation - toolchain flag --generic removed, --target-cpu=generic can be used instead - the default toolchain build is --target-cpu=native as before (host CPU) - Docker and arch files updated correspondingly
cp2k · Oct 1, 2022 · 270e00f · 270e00f
1 parent a1070fe
commit 270e00f
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Showing 38 changed files with 68 additions and 54 deletions.
diff --git a/arch/Linux-gnu-aarch64-static.ssmp b/arch/Linux-gnu-aarch64-static.ssmp
@@ -16,7 +16,9 @@
       exit 1; \
    fi; \
    this_file=${BASH_SOURCE##*/}; \
-   ./install_cp2k_toolchain.sh --mpi-mode=no --no-arch-files --with-gcc=system --with-cmake=system; \
+   cd tools/toolchain; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   ./install_cp2k_toolchain.sh --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-cmake=system; \
    source ./install/setup; \
    cd ../..; \
    echo; \
@@ -28,6 +30,7 @@
 
 # Set options
 DO_CHECKS      := no
+TARGET_CPU     := native
 USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBVORI    := 220621
@@ -44,7 +47,7 @@ FC             := gfortran
 LD             := gfortran
 AR             := ar -r
 
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
 
 DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
 

diff --git a/arch/Linux-gnu-aarch64.psmp b/arch/Linux-gnu-aarch64.psmp
@@ -20,7 +20,9 @@
    fi; \
    this_file=${BASH_SOURCE##*/}; \
    cd tools/toolchain; \
-   ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc --with-mpich; \
+   [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   ./install_cp2k_toolchain.sh --install-all --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-${mpi_implementation}; \
    source ./install/setup; \
    cd ../..; \
    echo; \
@@ -38,6 +40,7 @@
 # Set options
 DO_CHECKS      := no
 SHARED         := no
+TARGET_CPU     := native
 USE_COSMA      := 2.6.2
 USE_ELPA       := 2021.11.002
 USE_FFTW       := 3.3.10
@@ -69,7 +72,7 @@ FC             := mpif90
 LD             := mpif90
 AR             := ar -r
 
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
 
 DFLAGS         := -D__parallel
 DFLAGS         += -D__SCALAPACK

diff --git a/arch/Linux-gnu-x86_64-static.ssmp b/arch/Linux-gnu-x86_64-static.ssmp
@@ -6,7 +6,6 @@
 #              LIBXC 5.2.3, OpenBLAS 0.3.21, SPGLIB 1.16.2
 #
 # Usage: Source this arch file and then run make as instructed.
-#        Add "generic" as argument to compile for a generic x86_64 target.
 #
 # Author: Matthias Krack (30.09.2022)
 #
@@ -18,27 +17,20 @@
    fi; \
    this_file=${BASH_SOURCE##*/}; \
    cd tools/toolchain; \
-   if [[ "${1}" == "generic" ]]; then \
-      ./install_cp2k_toolchain.sh --generic --mpi-mode=no --no-arch-files --with-gcc=install; \
-   else \
-      ./install_cp2k_toolchain.sh --mpi-mode=no --no-arch-files --with-gcc=install; \
-   fi; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
+   ./install_cp2k_toolchain.sh --mpi-mode=no --no-arch-files --target-cpu=${target_cpu} --with-gcc; \
    source ./install/setup; \
    cd ../..; \
    echo; \
    echo "Check the output above for error messages and consistency!"; \
    echo "If everything is OK, you can build a CP2K production binary with"; \
-   if [[ "${1}" == "generic" ]]; then \
-      echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.} GENERIC=yes"; \
-   else \
-      echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
-   fi; \
-   echo "Further checks are performed, if DO_CHECKS=yes is added."; \
+   echo "   make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \
+   echo "Further checks are performed, if DO_CHECKS=yes is added, but this disables static linking."; \
    return
 
 # Set options
 DO_CHECKS      := no
-GENERIC        := no
+TARGET_CPU     := native
 USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBVORI    := 220621
@@ -55,11 +47,7 @@ FC             := gfortran
 LD             := gfortran
 AR             := ar -r
 
-ifeq ($(GENERIC), yes)
-   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=generic
-else
-   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native
-endif
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
 
 DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))
 

diff --git a/arch/Linux-gnu-x86_64.psmp b/arch/Linux-gnu-x86_64.psmp
@@ -10,7 +10,7 @@
 #
 # Usage: Source this arch file and then run make as instructed.
 #        A full toolchain installation is performed as default.
-#        Optionally, GNU compiler and MPICH version can be specified as arguments.
+#        Optionally, GNU compiler and MPI implementation can be specified as arguments.
 #        Replace or adapt the "module add" commands below if needed.
 #
 # Author: Matthias Krack (30.09.2022)
@@ -24,18 +24,19 @@
    this_file=${BASH_SOURCE##*/}; \
    cd tools/toolchain; \
    [[ -z "${mpi_implementation}" ]] && mpi_implementation="mpich"; \
+   [[ -z "${target_cpu}" ]] && target_cpu="native"; \
    if [[ -n "${1}" ]]; then \
       module add ${1}; \
       if [[ -n "${2}" ]]; then \
          module add ${2}; \
          module list; \
-         ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc=system --with-${mpi_implementation}=system; \
+         ./install_cp2k_toolchain.sh --install-all --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}=system; \
       else \
          module list; \
-         ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc=system --with-${mpi_implementation}; \
+         ./install_cp2k_toolchain.sh --install-all --no-arch-files --target-cpu=${target_cpu} --with-gcc=system --with-${mpi_implementation}; \
       fi; \
    else \
-      ./install_cp2k_toolchain.sh --install-all --no-arch-files --with-gcc --with-${mpi_implementation}; \
+      ./install_cp2k_toolchain.sh --install-all --no-arch-files --target-cpu=${target_cpu} --with-gcc --with-${mpi_implementation}; \
    fi; \
    source ./install/setup; \
    cd ../..; \
@@ -54,6 +55,7 @@
 # Set options
 DO_CHECKS      := no
 SHARED         := no
+TARGET_CPU     := native
 USE_COSMA      := 2.6.2
 USE_ELPA       := 2021.11.002
 USE_FFTW       := 3.3.10
@@ -85,7 +87,7 @@ FC             := mpif90
 LD             := mpif90
 AR             := ar -r
 
-CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native
+CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=$(TARGET_CPU)
 
 DFLAGS         := -D__parallel
 DFLAGS         += -D__SCALAPACK

diff --git a/tools/docker/Dockerfile.prod_generic_pdbg b/tools/docker/Dockerfile.prod_generic_pdbg
@@ -23,8 +23,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=generic \
     --with-gcc=system \
-    --generic \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

diff --git a/tools/docker/Dockerfile.prod_generic_psmp b/tools/docker/Dockerfile.prod_generic_psmp
@@ -23,8 +23,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=generic \
     --with-gcc=system \
-    --generic \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

diff --git a/tools/docker/Dockerfile.prod_generic_sdbg b/tools/docker/Dockerfile.prod_generic_sdbg
@@ -23,8 +23,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=generic \
     --with-gcc=system \
-    --generic \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

diff --git a/tools/docker/Dockerfile.prod_generic_ssmp b/tools/docker/Dockerfile.prod_generic_ssmp
@@ -23,8 +23,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=generic \
     --with-gcc=system \
-    --generic \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

diff --git a/tools/docker/Dockerfile.prod_pdbg b/tools/docker/Dockerfile.prod_pdbg
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.prod_psmp b/tools/docker/Dockerfile.prod_psmp
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.prod_sdbg b/tools/docker/Dockerfile.prod_sdbg
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.prod_ssmp b/tools/docker/Dockerfile.prod_ssmp
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_aiida b/tools/docker/Dockerfile.test_aiida
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_asan-psmp b/tools/docker/Dockerfile.test_asan-psmp
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_asan-ssmp b/tools/docker/Dockerfile.test_asan-ssmp
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_ase b/tools/docker/Dockerfile.test_ase
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_conventions b/tools/docker/Dockerfile.test_conventions
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_coverage-pdbg b/tools/docker/Dockerfile.test_coverage-pdbg
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_coverage-sdbg b/tools/docker/Dockerfile.test_coverage-sdbg
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_generic_pdbg b/tools/docker/Dockerfile.test_generic_pdbg
@@ -23,8 +23,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=generic \
     --with-gcc=system \
-    --generic \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

diff --git a/tools/docker/Dockerfile.test_generic_psmp b/tools/docker/Dockerfile.test_generic_psmp
@@ -23,8 +23,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=generic \
     --with-gcc=system \
-    --generic \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

diff --git a/tools/docker/Dockerfile.test_generic_sdbg b/tools/docker/Dockerfile.test_generic_sdbg
@@ -23,8 +23,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=generic \
     --with-gcc=system \
-    --generic \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

diff --git a/tools/docker/Dockerfile.test_generic_ssmp b/tools/docker/Dockerfile.test_generic_ssmp
@@ -23,8 +23,8 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=generic \
     --with-gcc=system \
-    --generic \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

diff --git a/tools/docker/Dockerfile.test_gromacs b/tools/docker/Dockerfile.test_gromacs
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_i-pi b/tools/docker/Dockerfile.test_i-pi
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_manual b/tools/docker/Dockerfile.test_manual
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_minimal b/tools/docker/Dockerfile.test_minimal
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_openmpi-psmp b/tools/docker/Dockerfile.test_openmpi-psmp
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=openmpi \
+    --target-cpu=native \
     --with-gcc=install \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_pdbg b/tools/docker/Dockerfile.test_pdbg
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_performance b/tools/docker/Dockerfile.test_performance
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_psmp b/tools/docker/Dockerfile.test_psmp
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run
 

diff --git a/tools/docker/Dockerfile.test_sdbg b/tools/docker/Dockerfile.test_sdbg
@@ -23,6 +23,7 @@ COPY ./tools/toolchain/install_cp2k_toolchain.sh .
 RUN ./install_cp2k_toolchain.sh \
     --install-all \
     --mpi-mode=mpich \
+    --target-cpu=native \
     --with-gcc=system \
     --dry-run