diff --git a/wahab/builds/nwchem/nwbuild05-OPENIB-internal-blas-lapack.sh b/wahab/builds/nwchem/nwbuild05-OPENIB-internal-blas-lapack.sh new file mode 100755 index 0000000..e40c2f4 --- /dev/null +++ b/wahab/builds/nwchem/nwbuild05-OPENIB-internal-blas-lapack.sh @@ -0,0 +1,82 @@ +#!/bin/bash +# +# 20210414 - First version, forked off nwbuild04-ARMCI-MPI-internal-blas-lapack.sh + + module load ucx/1.9 openmpi/3.1.4 + + #export NWCHEM_TOP=/opt/nwchem.build04c + # FOR TESTINGS --> shortcut to the above path due to path cannot exceed 64 chars :( + export NWCHEM_TOP=/scratch/wpurwant/BUILD/nwchem7/gcc7.3-openmpi3.1.4/nwchem.OPENIB # FOR TESTINGS + export NWCHEM_TOP=/scratch/wpurwant/.L/nwchem.OPENIB + + export NWCHEM_MODULES="all" # skip "python" + export NWCHEM_TARGET=LINUX64 + + if false; then + COMPILER_DIR=$NWCHEM_TOP/compilers + mkdir -p $COMPILER_DIR + if ! test -e $COMPILER_DIR/gcc; then ln -sf $(which $CC) $COMPILER_DIR/gcc; fi + if ! test -e $COMPILER_DIR/g++; then ln -sf $(which $CXX) $COMPILER_DIR/g++; fi + if ! test -e $COMPILER_DIR/gfortran; then ln -sf $(which $FC) $COMPILER_DIR/gfortran; fi + + # Make this THE path to find gcc, g++, and gfortran: + PATH=$COMPILER_DIR:$PATH + fi + + # Override the compiler's names to point to the CONDA-provided toolchains + export CC=gcc + export CXX=g++ + export FC=gfortran + echo PATH=$PATH + + mkdir -p $NWCHEM_TOP + test -d $NWCHEM_TOP/src || tar -C $NWCHEM_TOP -xf /cm/shared/containers/srcs/nwchem/v7.0.0-release.tar.gz --strip-components=1 + test -d $NWCHEM_TOP/src/tools/ga-5.7.1 || tar -C $NWCHEM_TOP/src/tools -xf /cm/shared/containers/srcs/nwchem/ga-5.7.1.tar.gz + + # scale down: do not use external LAPACK or BLAS + export USE_MPI=y + export USE_NOIO=y + export USE_SCALAPACK=n + export USE_PYTHON64=n + # FORCE: + export USE_INTERNALBLAS=y + + export ARMCI_NETWORK=OPENIB + + export SCALAPACK_SIZE=8 + export BLAS_SIZE=8 + + #export SCALAPACK="-lmkl_scalapack_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lgomp -lpthread -lm -ldl" + #export SCALAPACK_LIB="$SCALAPACK" + + #export BLASOPT="-lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" + #export LAPACK_LIB=$BLASOPT + + if false; then + export PYTHONHOME=/opt/conda + export PYTHONVERSION=2.7 + ( + cd /opt/conda/bin + ln -s python-config python2.7-config + ) + fi + + unset CFLAGS + unset CXXFLAGS + unset CPPFLAGS + unset FCFLAGS + unset FFLAGS + + cd $NWCHEM_TOP/src + + make nwchem_config + # Not needed anymore: + #sed -i config/makefile.h \ + # -e 's:-i8:-fdefault-integer-8:' + + echo "Compiler locations:" + echo "CC = $CC => $(which $CC)" + echo "FC = $FC => $(which $FC)" + echo "PATH = $PATH" + + make