From 8301c5214cf6bda63eb76844c5d508e477cea80b Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Mon, 28 Feb 2022 13:59:16 +0100
Subject: [PATCH] Facilitate build of a (generic) statically linked CP2k binary

---
 ...atic.ssmp => Linux-gnu-x86_64-static.ssmp} | 49 ++++++++++---------
 1 file changed, 26 insertions(+), 23 deletions(-)
 rename arch/{Linux-x86-64-gnu-static.ssmp => Linux-gnu-x86_64-static.ssmp} (76%)

diff --git a/arch/Linux-x86-64-gnu-static.ssmp b/arch/Linux-gnu-x86_64-static.ssmp
similarity index 76%
rename from arch/Linux-x86-64-gnu-static.ssmp
rename to arch/Linux-gnu-x86_64-static.ssmp
index 9154f11a3e..6d1b9ff7fb 100644
--- a/arch/Linux-x86-64-gnu-static.ssmp
+++ b/arch/Linux-gnu-x86_64-static.ssmp
@@ -3,35 +3,38 @@
 # CP2K (GNU) arch file for a serial static x86_64 binary
 #
 # Tested with: GNU 11.2.0, FFTW 3.3.10, LIBINT 2.6.0, LIBBVORI 210412,
-#              LIBXC 5.1.7, OpenBLAS 0.3.19, SPGLIB 1.16.2
+#              LIBXC 5.2.2, OpenBLAS 0.3.19, SPGLIB 1.16.2
 #
-# Usage: Source this arch file and then run make as instructed after a
-#        CP2K toolchain installation has been performed successfully with
-#        > cd tools/toolchain
-#        > ./install_cp2k_toolchain.sh --mpi-mode=no --with-gcc=install
-#        or for a generic target with
-#        > ./install_cp2k_toolchain.sh --generic --mpi-mode=no --with-gcc=install
+# 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 (matthias.krack@psi.ch, PSI, December 2021)
+# Author: Matthias Krack (28.02.2022)
 #
 # \
-	if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
       echo "ERROR: Script ${0##*/} must be sourced"; \
       echo "Usage: source ${0##*/}"; \
       exit 1; \
    fi; \
    this_file=${BASH_SOURCE##*/}; \
-	if [[ -f "${PWD}/tools/toolchain/install/setup" ]]; then \
-      printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \
-	   source ${PWD}/tools/toolchain/install/setup; \
-	   printf "done\n"; \
-	fi; \
-	echo "Check the output above for error messages and consistency!"; \
-	echo "If everything is OK, you can build a CP2K production binary with"; \
-	echo "   make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
-   echo "or build a CP2K binary for a generic target using"; \
-   echo "   make -j ARCH=${this_file%%.*} VERSION=${this_file##*.} GENERIC=yes"; \
-	return
+   cd tools/toolchain; \
+   if [[ "${1}" == "generic" ]]; then \
+      ./install_cp2k_toolchain.sh -j 16 --generic --mpi-mode=no --with-gcc=install; \
+   else \
+      ./install_cp2k_toolchain.sh -j 16 --mpi-mode=no --with-gcc=install; \
+   fi; \
+   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 [[ "${1}" == "generic" ]]; then \
+      echo "   make -j 16 ARCH=${this_file%%.*} VERSION=${this_file##*.} GENERIC=yes"; \
+   else \
+      echo "   make -j 16 ARCH=${this_file%%.*} VERSION=${this_file##*.}"; \
+   fi; \
+   echo "Further checks are performed, if DO_CHECKS=yes is added."; \
+   return
 
 # Set options
 DO_CHECKS      := no
@@ -39,7 +42,7 @@ GENERIC        := no
 USE_FFTW       := 3.3.10
 USE_LIBINT     := 2.6.0
 USE_LIBVORI    := 210412
-USE_LIBXC      := 5.1.7
+USE_LIBXC      := 5.2.2
 USE_OPENBLAS   := 0.3.19
 USE_SPGLIB     := 1.16.2
 
@@ -53,9 +56,9 @@ LD             := gfortran
 AR             := ar -r
 
 ifeq ($(GENERIC), yes)
-   CFLAGS         := -O2 -fopenmp -g -mtune=generic
+   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=generic
 else
-   CFLAGS         := -O3 -fopenmp -funroll-loops -g -march=native -mtune=native
+   CFLAGS         := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g -mtune=native
 endif
 
 DFLAGS         += -D__MAX_CONTR=$(strip $(MAX_CONTR))