diff --git a/src/config/make_nwchem_config b/src/config/make_nwchem_config index 0c258d0179..c2da14475f 100644 --- a/src/config/make_nwchem_config +++ b/src/config/make_nwchem_config @@ -71,7 +71,7 @@ MODULES := $(NWCHEM_MODULES) EXPANSIONS = all qm md classical tps alldev pnnl pnnldev smallqm smallqmmm notce -EXP_all = $(filter-out argos leps smd uccsdt python develop scfaux rimp2_grad geninterface diana nbo rism lucia nwxc rdmft xtb,$(KNOWN_MODULE_SUBDIRS) ) +EXP_all = $(filter-out argos leps smd uccsdt python develop scfaux rimp2_grad geninterface diana nbo rism lucia nwxc rdmft xtb nwc_columbus,$(KNOWN_MODULE_SUBDIRS) ) EXP_pnnl = $(EXP_all) python dntmc EXP_alldev = develop $(EXP_all) EXP_pnnldev = develop $(EXP_pnnl) diff --git a/src/config/makefile.h b/src/config/makefile.h index 849183857c..b27d3812c5 100644 --- a/src/config/makefile.h +++ b/src/config/makefile.h @@ -3810,18 +3810,9 @@ ifdef NWCHEM_LINK_CUDA endif ifdef GWCMPLX - ifdef GWEN - errorgw: -$(info GWCMPLX and GWEN are incompatible ) -$(error ) - endif DEFINES += -DGWCMPLX endif -ifdef GWEN - DEFINES += -DGWEN -endif - ifdef GWDEBUG DEFINES += -DGWDEBUG endif diff --git a/src/libext/mpich/build_mpich.sh b/src/libext/mpich/build_mpich.sh index a7b67246a5..d401bd3d49 100755 --- a/src/libext/mpich/build_mpich.sh +++ b/src/libext/mpich/build_mpich.sh @@ -45,7 +45,26 @@ else exit 1 fi fi +#cross compilation +if [ -x "$(command -v xx-info)" ]; then + SHARED_FLAGS+=" --host=$(xx-info triple) " + SHARED_FLAGS+=" --build=$(uname -m)-linux-gnu " + # 32bit or 64bit arch? + arch=$(xx-info march) + echo "mpich arch is " $arch + if echo $arch |grep -q 32 ; then + SHARED_FLAGS+=" --with-cross=../cross32.txt " + else + SHARED_FLAGS+=" --with-cross=../cross.txt " + fi +fi +echo SHARED_FLAGS is $SHARED_FLAGS ./configure --prefix=`pwd`/../.. --enable-fortran=all $SHARED_FLAGS --disable-cxx --enable-romio --with-pm=gforker --with-device=ch3:nemesis --disable-cuda --disable-opencl --enable-silent-rules --enable-fortran=all +if [[ "$?" != "0" ]]; then + cat config.log + echo "MPICH configuration failed" + exit 1 +fi mkdir -p ../../../lib echo echo mpich compilation in progress diff --git a/src/libext/mpich/cross.txt b/src/libext/mpich/cross.txt new file mode 100644 index 0000000000..bbb839a4b8 --- /dev/null +++ b/src/libext/mpich/cross.txt @@ -0,0 +1,11 @@ + CROSS_F77_SIZEOF_REAL=4 + CROSS_F77_SIZEOF_DOUBLE_PRECISION=8 + CROSS_F77_TRUE_VALUE=1 + CROSS_F77_FALSE_VALUE=0 + CROSS_F77_SIZEOF_INTEGER=4 + CROSS_F90_ADDRESS_KIND=8 + CROSS_F90_OFFSET_KIND=8 + CROSS_F90_INTEGER_KIND=8 + CROSS_F90_REAL_MODEL=6,37 + CROSS_F90_DOUBLE_MODEL=15,307 + CROSS_F90_INTEGER_MODEL_MAP={9,4,4} diff --git a/src/libext/mpich/cross32.txt b/src/libext/mpich/cross32.txt new file mode 100644 index 0000000000..e56de00129 --- /dev/null +++ b/src/libext/mpich/cross32.txt @@ -0,0 +1,11 @@ + CROSS_F77_SIZEOF_REAL=4 + CROSS_F77_SIZEOF_DOUBLE_PRECISION=8 + CROSS_F77_TRUE_VALUE=1 + CROSS_F77_FALSE_VALUE=0 + CROSS_F77_SIZEOF_INTEGER=4 + CROSS_F90_ADDRESS_KIND=4 + CROSS_F90_OFFSET_KIND=8 + CROSS_F90_INTEGER_KIND=4 + CROSS_F90_REAL_MODEL=6,37 + CROSS_F90_DOUBLE_MODEL=15,307 + CROSS_F90_INTEGER_MODEL_MAP={9,4,4} diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh index 8975a5be92..dc92319a8f 100755 --- a/src/libext/openblas/build_openblas.sh +++ b/src/libext/openblas/build_openblas.sh @@ -228,6 +228,7 @@ MAKEJ=" " MYMAKE=gmake fi echo FC is $FC +echo CC is $CC echo $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT libs netlib $MAKEJ echo echo OpenBLAS compilation in progress @@ -236,7 +237,7 @@ echo if [[ ${_FC} == xlf ]]; then $MYMAKE FC="xlf -qextname" $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log else - $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log + $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL" INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log fi if [[ "$?" != "0" ]]; then tail -500 openblas.log @@ -248,7 +249,13 @@ fi mkdir -p ../../lib if [[ $(uname -s) == "Linux" ]]; then - strip --strip-debug libopenblas*-*.a + if [ -x "$(command -v xx-info)" ]; then + MYSTRIP=$(xx-info)-strip + else + MYSTRIP=strip + fi + echo MYSTRIP is $MYSTRIP + $MYSTRIP --strip-debug libopenblas*-*.a fi cp libopenblas.a ../../lib/libnwc_openblas.a #make PREFIX=. install diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh index 819fc773de..d4ab82384f 100755 --- a/src/libext/scalapack/build_scalapa.sh +++ b/src/libext/scalapack/build_scalapa.sh @@ -243,7 +243,7 @@ fi #cross-compilation: we set CDEFS #https://github.com/Reference-ScaLAPACK/scalapack/commit/1bdf63ec17bf8e827b8c5abd292f0e41bdc2f56e CMAKE_EXTRA=" " -if [[ ${FC} == frtpx ]] ; then +if [[ ${FC} == frtpx ]] || [ -x "$(command -v xx-info)" ]; then CMAKE_EXTRA="-DCDEFS=Add_" fi #skip argument check for gfortran @@ -293,6 +293,7 @@ if [[ "$?" != "0" ]]; then echo " " echo "cmake failed" echo " " + cat $(find . -name *log) exit 1 fi make V=0 -j3 scalapack/fast @@ -304,7 +305,13 @@ if [[ "$?" != "0" ]]; then fi mkdir -p ../../../lib if [[ $(uname -s) == "Linux" ]]; then - strip --strip-debug lib/libscalapack.a + if [ -x "$(command -v xx-info)" ]; then + MYSTRIP=$(xx-info)-strip + else + MYSTRIP=strip + fi + echo MYSTRIP is $MYSTRIP + $MYSTRIP --strip-debug lib/libscalapack.a fi cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a if [[ "$KNL_SWAP" == "1" ]]; then diff --git a/src/nwc_columbus/GNUmakefile b/src/nwc_columbus/GNUmakefile index be7733d1e8..7ef21096d8 100644 --- a/src/nwc_columbus/GNUmakefile +++ b/src/nwc_columbus/GNUmakefile @@ -1,6 +1,15 @@ # $Id$ - +# check gitlab connectivity +GITLAB_UP := $(shell ./check_gitlab.sh 2> /dev/null) +ifndef GITLAB_UP +$(info cannot download from gitlab) +$(info stubbing nwc_columbus module) +OBJ = sifs_stubs.o +LIBRARY = libnwc_columbus.a +else +$(info gitlab connectivity OK) SUBDIRS = sifs aoints +endif include ../config/makefile.h include ../config/makelib.h diff --git a/src/nwc_columbus/check_gitlab.sh b/src/nwc_columbus/check_gitlab.sh new file mode 100755 index 0000000000..64c131f76d --- /dev/null +++ b/src/nwc_columbus/check_gitlab.sh @@ -0,0 +1,7 @@ +#!/usr/bin/env bash +rm -f o.tgz +wget -O o.tgz https://gitlab.com/api/v4/projects/36816383/repository/archive?path=Columbus/source/colib 2> /dev/null +gzip -d -t o.tgz +if [ "$?" -eq 0 ]; then + echo OK +fi