Improved ScaLAPACK support (SCALAPACK_ADDON).

hfp · Dec 16, 2024 · dcb1228 · dcb1228
1 parent 5c96eb3
commit dcb1228
Showing 1 changed file with 32 additions and 28 deletions.
diff --git a/config/cp2k/Linux-x86-64-intelx.arch b/config/cp2k/Linux-x86-64-intelx.arch
@@ -304,6 +304,35 @@ ifneq (0,$(MPI))
 endif
 endif
 
+ifneq (0,$(SCALAPACK))
+ifneq (0,$(MPI))
+  DFLAGS += __SCALAPACK
+  ifneq (0,$(LEGACY))
+    DFLAGS += __BLACS
+  endif
+  ifeq (0,$(shell echo $(SCALAPACK) | grep -q "^-*[0-9]\+$$"; echo $$?)) # number
+    ifneq (-1,$(SCALAPACK))
+    ifneq (1,$(SCALAPACK))
+      DFLAGS += __SCALAPACK$(SCALAPACK)
+    endif
+    endif
+  endif
+  ifneq (,$(MKLROOT)) # link as part of MKL even for non-MKL ScaLAPACK
+    SCALAPACKDIR := $(MKLROOT)/lib/intel64
+    SCALAPACKLIB := mkl_scalapack_$(MKL_BITS)
+  else # not via MKL
+    SCALAPACKLIB := $(if $(filter-out 0,$(IMPI)),scalapack,scalapack-openmpi)
+    ifneq (,$(SCALAPACKDIR))
+      LIBS += -L$(SCALAPACKDIR)
+    endif
+    ifneq (,$(SCALAPACKLIB))
+      LIBS += -l$(SCALAPACKLIB)
+    endif
+  endif
+  LIBS += $(SCALAPACK_ADDON)
+endif
+endif
+
 ifneq (0,$(NDEBUG))
   DFLAGS += NDEBUG
   ifneq (1,$(NDEBUG)) # CP2K and DBCSR
@@ -614,6 +643,9 @@ ifneq (,$(MKLROOT))
   $(info MKLROOT: $(MKLROOT))
 endif
 endif
+ifneq (,$(strip $(SCALAPACKDIR) $(SCALAPACKLIB)))
+  $(info ScaLAPACK: -L$(SCALAPACKDIR) -l$(SCALAPACKLIB))
+endif
 ifneq (0,$(LIBXSMM)) # incl. undefined
   ifneq (,$(wildcard $(CP2KHOME)/../libxsmm/Makefile))
     LIBXSMMROOT ?= $(abspath $(CP2KHOME)/../libxsmm)
@@ -919,34 +951,6 @@ $(EXTSPACKAGES): libxsmm
   endif
 endif
 
-ifneq (0,$(SCALAPACK))
-ifneq (0,$(MPI))
-  DFLAGS += __SCALAPACK
-  ifneq (0,$(LEGACY))
-    DFLAGS += __BLACS
-  endif
-  ifeq (0,$(shell echo $(SCALAPACK) | grep -q "^-*[0-9]\+$$"; echo $$?)) # number
-    ifneq (-1,$(SCALAPACK))
-    ifneq (1,$(SCALAPACK))
-      DFLAGS += __SCALAPACK$(SCALAPACK)
-    endif
-    endif
-  endif
-  ifneq (,$(MKLROOT)) # link as part of MKL even for non-MKL ScaLAPACK
-    SCALAPACKDIR := $(MKLROOT)/lib/intel64
-    SCALAPACKLIB := mkl_scalapack_$(MKL_BITS)
-  else # not via MKL
-    SCALAPACKLIB := $(if $(filter-out 0,$(IMPI)),scalapack,scalapack-openmpi)
-    ifneq (,$(SCALAPACKDIR))
-      LIBS += -L$(SCALAPACKDIR)
-    endif
-    ifneq (,$(SCALAPACKLIB))
-      LIBS += -l$(SCALAPACKLIB)
-    endif
-  endif
-endif
-endif
-
 ifneq (0,$(MKL))
   DFLAGS += __MKL __FFTW3
   DFLAGS += $(if $(filter 1,$(MKL_DIRECT)),MKL_DIRECT_CALL_SEQ)