From 22356be07cbb8d667c3939a31500d665df4329ee Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Fri, 25 Feb 2022 19:35:46 +0100
Subject: [PATCH] Rename arch file and make it sourceable

---
 ...imal.psmp => CRAY-XC40-intel-minimal.psmp} | 37 +++++++++++++------
 1 file changed, 26 insertions(+), 11 deletions(-)
 rename arch/{CRAY-XC40_intel-minimal.psmp => CRAY-XC40-intel-minimal.psmp} (50%)

diff --git a/arch/CRAY-XC40_intel-minimal.psmp b/arch/CRAY-XC40-intel-minimal.psmp
similarity index 50%
rename from arch/CRAY-XC40_intel-minimal.psmp
rename to arch/CRAY-XC40-intel-minimal.psmp
index 33a682ddc4..7e822f0497 100644
--- a/arch/CRAY-XC40_intel-minimal.psmp
+++ b/arch/CRAY-XC40-intel-minimal.psmp
@@ -1,19 +1,34 @@
-# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.1.1.217 Build 20200306
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, January 2021)
+#!/bin/bash
+#
+# CP2K (Intel/MKL x86_64) minimal arch file for CRAY XC40
+#
+# Tested with: Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.3.0
+#              on Cray XC40 (Piz Daint, CSCS, multi-core partition)
 
-# Cray XC40 (Piz Daint, CSCS, multi-core partition)
-
-# Program environments:
-#  module add daint-mc
-#  module rm PrgEnv-cray
-#  module add PrgEnv-intel
+# Author: Matthias Krack (25.02.2022)
+# \
+   if [[ "${0}" == "${BASH_SOURCE}" ]]; then \
+      echo "ERROR: Script ${0##*/} must be sourced"; \
+      echo "Usage: source ${0##*/}"; \
+      exit 1; \
+   fi; \
+   this_file=${BASH_SOURCE##*/}; \
+   module add daint-mc; \
+   module rm PrgEnv-cray; \
+   module add PrgEnv-intel; \
+   module rm intel; \
+   module add intel-classic; \
+   module list; \
+   make -j ARCH=${this_file%%.*} VERSION=${this_file##*.} realclean; \
+   make -j ARCH=${this_file%%.*} VERSION=${this_file##*.}; \
+   return
 
 CC        = cc
 FC        = ftn
 LD        = ftn
 AR        = ar -r
 
-CFLAGS    = -O3 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback
+CFLAGS    = -O2 -fopenmp -fp-model precise -funroll-loops -g -qopenmp-simd -traceback
 
 DFLAGS    = -D__FFTW3
 DFLAGS   += -D__MAX_CONTR=4
@@ -30,8 +45,8 @@ FCFLAGS  += -free
 FCFLAGS  += -I$(MKLROOT)/include
 FCFLAGS  += -I$(MKLROOT)/include/fftw
 
-LDFLAGS   = $(FCFLAGS) -static-intel
-LDFLAGS_C = -nofor_main
+LDFLAGS   = $(FCFLAGS)
+LDFLAGS_C = -nofor-main
 
 MKL_LIB   = $(MKLROOT)/lib/intel64