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Merge pull request #690 from edoapra/tblite-intel
Tblite and blas/scalapack fixes
This commit is contained in:
Edoardo Aprà
GitHub
commit
f4002caf10
5 changed files with 62 additions and 25 deletions
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@ -292,9 +292,6 @@ ifdef BUILD_SCALAPACK
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$(error )
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endif
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ifndef SCALAPACK_SIZE
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SCALAPACK_SIZE=8
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endif
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SCALAPACK=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_scalapack
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endif
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@ -2456,12 +2453,12 @@ ifneq ($(TARGET),LINUX)
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#
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ifeq ($(_IFCV15ORNEWER), Y)
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IFORTVER=$(shell ifort -v 2>&1|cut -d " " -f 3)
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ifeq ($(IFORTVER),2021.7.0)
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$(info )
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$(info ifort 2021.7.0 not validated)
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$(info )
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$(error )
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endif
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# ifeq ($(IFORTVER),2021.7.0)
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# $(info )
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# $(info ifort 2021.7.0 not validated)
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# $(info )
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# $(error )
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# endif
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# fpp seems to get lost with ifort 15 in the offload bit
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# only use EXPLICITF for offload because otherwise we want debugging to be easy
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# FOPTIONS += -Qoption,fpp,-P -Qoption,fpp,-c_com=no -allow nofpp_comments
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@ -3884,8 +3881,24 @@ ifeq ($(shell echo $(BLASOPT) |awk '/lblas/ {print "Y"; exit}'),Y)
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DEFINES += -DBLAS_NOTHREADS
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endif
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ifndef BLAS_SIZE
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LIB_DEFINES += -DUSE_INTEGER8
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ifneq ($(or $(SCALAPACK),$(SCALAPACK_LIB)),)
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ifndef SCALAPACK_SIZE
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$(info )
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$(info You must set)
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$(info SCALAPACK_SIZE)
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$(info )
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$(error )
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endif
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endif
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ifneq ($(or $(BLASOPT),$(BLAS_LIB)),)
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ifndef BLAS_SIZE
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$(info )
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$(info You must set)
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$(info BLAS_SIZE)
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$(info see https://nwchemgit.github.io/Compiling-NWChem.html#how-to-deal-with-integer-size-of-linear-algebra-libraries)
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$(info )
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$(error )
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endif
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endif
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ifeq ($(BLAS_SIZE),8)
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LIB_DEFINES += -DUSE_INTEGER8
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@ -6,7 +6,7 @@
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include ../../config/makefile.h
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install/lib/libxc.a:
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./build_libxc.sh
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./build_libxc.sh $(LIBXC_VERSION)
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LIB_TARGETS += libxc
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@ -7,8 +7,19 @@ check_tgz() {
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[ -f $1 ] && gunzip -t $1 > /dev/null && myexit=1
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echo $myexit
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}
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VERSION=6.0.0
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if [ $# -eq 0 ]; then
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VERSION=6.0.0
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else
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VERSION=$1
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fi
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VERSION_MAJOR=$(echo $VERSION | cut -d . -f 1)
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if [[ "$VERSION_MAJOR" -lt 4 ]]; then
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echo
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echo "LIBXC unsupported version " "$VERSION"
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echo "please use 4.0.0 and later versions"
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echo
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exit 1
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fi
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TGZ=libxc-${VERSION}.tar.gz
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if [ `check_tgz $TGZ` == 1 ]; then
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echo "using existing $TGZ"
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@ -78,7 +89,7 @@ fi
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cd libxc
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# patch pk09 to avoid compiler memory problems
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patch -p0 -N < ../pk09.patch
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#patch -p0 -N < ../pk09.patch
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mkdir -p build
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cd build
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if [[ -z "${NWCHEM_TOP}" ]]; then
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@ -21,11 +21,11 @@ if [ `check_tgz $TGZ` == 1 ]; then
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echo "using existing $TGZ"
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else
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rm -rf tblite*
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curl -L https://github.com/dmejiar/tblite/tarball/${VERSION} -o $TGZ
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curl -sS -L https://github.com/dmejiar/tblite/tarball/${VERSION} -o $TGZ
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fi
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tar -xzf tblite-${VERSION}.tar.gz
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ln -sf dmejiar-tblite-??????? tblite
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ln -sf *tblite-??????? tblite
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if [[ -z "${MPIF90}" ]]; then
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@ -202,6 +202,19 @@ if [[ -z "$USE_OPENMP" ]]; then
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else
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DOOPENMP=ON
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fi
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# 2022 Intel compilers generate buggy code when USE_OPENMP=1
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if [[ ${FC} == ifort ]] || [[ ${FC} == ifx ]]; then
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IFORTVER=$(ifort -v 2>&1|cut -d " " -f 3)
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IFORTVER_YEAR=$(echo $IFORTVER | cut -d . -f 1)
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if [[ "$IFORTVER_YEAR" -gt "2021" ]]; then
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DOOPENMP=OFF
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fi
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if [[ ${FC} -eq "ifx" ]]; then
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DOOPENMP=OFF
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fi
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fi
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cd tblite
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rm -rf _build
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@ -43,10 +43,10 @@ echo DISTR is "$DISTR"
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else
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mkdir -p ~/mntdmg $IONEAPI_ROOT || true
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cd ~/Downloads
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dir_base="18675"
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dir_hpc="18681"
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base="m_BaseKit_p_2022.2.0.226"
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hpc="m_HPCKit_p_2022.2.0.158"
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dir_base="18971"
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dir_hpc="18977"
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base="m_BaseKit_p_2022.3.1.17244"
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hpc="m_HPCKit_p_2022.3.1.15344"
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curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg
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curl -sS -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg
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echo "installing BaseKit"
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@ -117,10 +117,10 @@ fi
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export TERM=dumb
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rm -f l_Base*sh l_HP*sh
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tries=0 ; until [ "$tries" -ge 10 ] ; do \
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dir_base="18673"
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dir_hpc="18679"
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base="l_BaseKit_p_2022.2.0.262"
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hpc="l_HPCKit_p_2022.2.0.191"
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dir_base="18970"
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dir_hpc="18975"
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base="l_BaseKit_p_2022.3.1.17310"
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hpc="l_HPCKit_p_2022.3.1.16997"
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wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".sh \
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&& wget -nv https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".sh \
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&& break ;\
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