threaded OpenBLAS built on conda with OpenMP' nwchemgit/nwchem#908

edoapra · Nov 11, 2023 · 7c9680c · 7c9680c
1 parent 01caf21
commit 7c9680c
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Showing 3 changed files with 32 additions and 1 deletion.
diff --git a/recipe/build.sh b/recipe/build.sh
@@ -32,6 +32,16 @@ fi
 export ARMCI_NETWORK=$(echo $armci_network | tr "[:lower:]" "[:upper:]" | sed -e 's/_/-/g' )
 export USE_OPENMP=y
 echo "USE_OPENMP is equal to " $USE_OPENMP
+#conda packages use OpenMP to thread OpenBLAS
+echo "OpenBLAS build_string" $(conda list -f openblas --json|grep string)
+(conda list -f openblas --json|grep string | grep openmp1 ) >& /dev/null
+if [ $? -eq 0 ]
+then
+    echo openblas built with OpenMP
+    export OPENBLAS_USES_OPENMP=1
+else
+    echo openblas built without OpenMP
+fi
 build_arch=$(echo $CONDA_TOOLCHAIN_HOST | cut -d - -f 1)
 echo "build_arch is $build_arch"
 export NWCHEM_MODULES="all python gwmol xtb"

diff --git a/recipe/meta.yaml b/recipe/meta.yaml
@@ -3,7 +3,7 @@
 {% set hash = "74936fb9" %}
 {% set date = "2023-11-03" %}
 
-{% set build = 3 %}
+{% set build = 4 %}
 {% set armci_network = armci_network or 'mpi_ts' %}
 {% if armci_network  == 'mpi_ts' %}
 # prioritize 'nompi' variant via build number
@@ -26,6 +26,7 @@ source:
     - conda_nwchemrc.patch
     - tblite_omp.patch
     - osx_headerpad.patch
+    - openblas_openmp.patch
 
 build:
   number: {{ build }} 

diff --git a/recipe/openblas_openmp.patch b/recipe/openblas_openmp.patch
@@ -0,0 +1,20 @@
+diff --git a/src/config/makefile.h b/src/config/makefile.h
+index 8754b5ce197af857ad0595bc62b10fe4356b053a..04b3f6abc5ee6d945a4616a2e5f672444e76cff6 100644
+--- a/src/config/makefile.h
++++ b/src/config/makefile.h
+@@ -3858,7 +3858,14 @@ ifdef BUILD_OPENBLAS
+     DEFINES += -DOPENBLAS
+ endif
+ ifeq ($(shell echo $(BLASOPT) |awk '/openblas/ {print "Y"; exit}'),Y)
+-    DEFINES += -DOPENBLAS
++    ifdef OPENBLAS_USES_OPENMP
++        DEFINES += -DBLAS_OPENMP
++        ifndef USE_OPENMP
++           $(error USE_OPENMP must be set when OPENBLAS_USES_OPENMP is set)
++        endif
++    else
++        DEFINES += -DOPENBLAS
++    endif
+ endif
+ # NVHPC compilers are distributed wtih OpenBLAS named as libblas/liblapack
+ ifeq ($(shell echo $(BLASOPT) |awk '/\/nvidia\/hpc_sdk\// {print "Y"; exit}'),Y)