introduced OPENBLAS_USES_OPENMP variable to handle OpenBLAS threaded with OpenMP

src/config/makefile.h

@@ -1385,6 +1385,9 @@ ifeq ($(TARGET),MACX64)
             FOPTIONS += -fsanitize=address -fsanitize-recover=address
             LDOPTIONS += -fsanitize=address -fsanitize-recover=address
         endif
+        ifdef OPENBLAS_USES_OPENMP
+            LDOPTIONS += -fopenmp
+        endif
 
         ifdef  USE_FPE
             FOPTIONS += -ffpe-trap=invalid,zero,overflow  -fbacktrace
@@ -2246,6 +2249,9 @@ ifneq ($(TARGET),LINUX)
 #                    DEFINES +=-DUSE_F90_ALLOCATABLE -DUSE_OMP_TEAMS_DISTRIBUTE
                 endif
             endif
+	    ifdef OPENBLAS_USES_OPENMP
+                LDOPTIONS += -fopenmp
+	    endif
         endif
 
 
@@ -2400,6 +2406,9 @@ ifneq ($(TARGET),LINUX)
                         FOPTIONS += -fopenmp-targets=spirv64
                     endif
                 endif
+                ifdef OPENBLAS_USES_OPENMP
+                     LDOPTIONS += -fopenmp
+                endif
                 ifdef IFX_DEBUG
                     # debugging remove at some point
                     FOPTIONS += -std95 -what
@@ -2933,6 +2942,9 @@ ifneq ($(TARGET),LINUX)
                   FOPTIONS  += -fopenmp
                   LDOPTIONS += -fopenmp
                 endif
+                ifdef OPENBLAS_USES_OPENMP
+                     LDOPTIONS += -fopenmp
+                endif
 
                 DEFINES   +=   -DARMFLANG
                 LINK.f = $(FC)  $(LDFLAGS) 
@@ -3890,7 +3902,15 @@ ifdef BUILD_OPENBLAS
     DEFINES += -DOPENBLAS
 endif
 ifeq ($(shell echo $(BLASOPT) |awk '/openblas/ {print "Y"; exit}'),Y)
-    DEFINES += -DOPENBLAS
+    ifeq ($(shell bash $(NWCHEM_TOP)/src/config/oblas_ompcheck.sh $(NWCHEM_TOP)),1)
+        OPENBLAS_USES_OPENMP = 1
+        LDOPTIONS += -fopenmp
+    endif
+    ifdef OPENBLAS_USES_OPENMP
+        DEFINES += -DBLAS_OPENMP
+    else
+        DEFINES += -DOPENBLAS
+    endif
 endif
 # NVHPC compilers are distributed wtih OpenBLAS named as libblas/liblapack
 ifeq ($(shell echo $(BLASOPT) |awk '/\/nvidia\/hpc_sdk\// {print "Y"; exit}'),Y)

src/config/oblas_ompcheck.sh

@@ -0,0 +1,48 @@
+#!/bin/bash
+# oblas_dir directory where libopenblas is located
+# oblas_name "openblas" suffix in lib"openblas".
+# e.g. for debian pkg libopenblas64-pthread-dev
+# oblas_dir=/usr/lib/x86_64-linux-gnu/openblas64-pthread/
+# oblas_name=openblas64
+#echo "USE_OPENMP is equal to " $USE_OPENMP
+mylog=/tmp/mylog.txt
+NWCHEM_TOP=$1
+file_check=$NWCHEM_TOP/src/oblas_ompcheck_done.txt
+if [ -f $file_check ]; then
+    echo $file_check present >> $mylog
+    cat $file_check
+    exit 0
+fi
+#extract oblas_dir & oblas_name from BLASOPT
+# 
+oblas_dir=$(echo $BLASOPT | awk 'sub(/.*-L */,""){f=1} f{if ( sub(/ * .*/,"") ) f=0; print}')
+oblas_name=$(echo $BLASOPT | awk 'sub(/.* -l */,""){f=1} f{if ( sub(/ * .*/,"") ) f=0; print}')
+echo oblas_dir is $oblas_dir  oblas_name is $oblas_name >> $mylog
+find $oblas_dir -name "lib*openblas*.*"|| true
+if [ $(uname -s) == 'Darwin' ]; then
+    MYLDD='otool -L'
+    SOSUFFIX=dylib
+else
+    MYLDD=ldd
+    SOSUFFIX=so
+fi
+# check first against clang libomp
+gotomp=$($MYLDD $oblas_dir/lib$oblas_name.$SOSUFFIX | grep libomp | wc -l )
+# next check against gcc libgomp
+if [ $gotomp -eq 0 ]
+then
+gotomp=$($MYLDD $oblas_dir/lib$oblas_name.$SOSUFFIX | grep libgomp | wc -l )
+fi
+echo gotomp $gotomp >> $mylog
+#conda packages might use OpenMP to thread OpenBLAS
+if [ $gotomp -ne 0 ]
+then
+    echo openblas built with OpenMP >> $mylog
+    export OPENBLAS_USES_OPENMP=1
+    unset USE_OPENMP
+else
+    echo openblas built without OpenMP >> $mylog
+fi
+echo $gotomp >  $NWCHEM_TOP/src/oblas_ompcheck_done.txt
+echo $gotomp 
+exit 0