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144 lines
4.3 KiB
144 lines
4.3 KiB
#!/bin/bash
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#
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# build05:
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# * Use OPENIB ARMCI backend
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# * Less fancy build: do not use external LAPACK or BLAS
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#
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# 20210414 - First version, forked off nwbuild04-ARMCI-MPI-internal-blas-lapack.sh
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preamble () {
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# Site-specific preambles
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module load ucx/1.9 openmpi/3.1.4
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SRC_ROOT_DIR=/cm/shared/containers/srcs/nwchem
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GA_PACKAGE=ga-5.7.1
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SRC_TARBALL_NWCHEM=$SRC_ROOT_DIR/v7.0.0-release.tar.gz
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SRC_TARBALL_GA=$SRC_ROOT_DIR/$GA_PACKAGE.tar.gz
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#export NWCHEM_TOP=/opt/nwchem.build04c
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# FOR TESTINGS --> shortcut to the above path due to path cannot exceed 64 chars :(
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export NWCHEM_TOP=/scratch/wpurwant/BUILD/nwchem7/gcc7.3-openmpi3.1.4/nwchem.OPENIB # FOR TESTINGS
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#export NWCHEM_TOP=/scratch/wpurwant/.L/nwchem.OPENIB # temp shortlink (workaround)--not needed anymore
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# FOR PRODUCTION
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export NWCHEM_TOP=/scratch/wpurwant/BUILD/nwchem7/gcc7.3-openmpi3.1.4/prod-nwchem.OPENIB
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if false; then # build production target--not used
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export NWCHEM_TOP=/shared/apps/manual/nwchem/7.0.0/gcc7.3-openmpi3.1.4/BUILD-OPENIB
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# This tweak was needed to build faster (files are actually located on scratch)
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BUILD_TOP=/scratch/wpurwant/BUILD/nwchem7/gcc7.3-openmpi3.1.4/prod-nwchem.OPENIB
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mkdir -p $BUILD_TOP
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if [ ! -e $NWCHEM_TOP ]; then
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ln -s $BUILD_TOP $NWCHEM_TOP
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fi
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fi
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# Build tweaks -- these are VERY IMPORTANT to set correctly
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export NWCHEM_MODULES="all" # skip "python"
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export NWCHEM_TARGET=LINUX64
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export USE_MPI=y
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export USE_NOIO=y
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export USE_SCALAPACK=n
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export USE_PYTHON64=n
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export ARMCI_NETWORK=OPENIB
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# Set to "y" to FORCE internal BLAS & LAPACK:
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export USE_INTERNALBLAS=y
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export SCALAPACK_SIZE=8
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export BLAS_SIZE=8
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#export SCALAPACK="-lmkl_scalapack_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lgomp -lpthread -lm -ldl"
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#export SCALAPACK_LIB="$SCALAPACK"
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#export BLASOPT="-lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl"
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#export LAPACK_LIB=$BLASOPT
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# set OPT_COMPILER_NAME_WRAPPERS to yes if needing "proper" program names
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# for the compiler front-ends:
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OPT_COMPILER_NAME_WRAPPERS=no
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# automatically determined, no need to change
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OPT_USE_PYTHON=$(if echo " $NWCHEM_MODULES " | grep -q " python "; then echo yes; else echo no; fi)
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# Needed to accommodate long path of nwchem source: set to capital "Y" only
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# see src/utils/GNUmakefile around line 19
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export NWCHEM_LONG_PATHS=Y
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}
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build_nwchem_native () {
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# Function to build nwchem in native (non-container) settings.
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# This script builds with GCC (hardcoded)
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if [ "x$OPT_COMPILER_NAME_WRAPPERS" = xyes ]; then
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COMPILER_DIR=$NWCHEM_TOP/compilers
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mkdir -p $COMPILER_DIR
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if ! test -e $COMPILER_DIR/gcc; then ln -sf $(which $CC) $COMPILER_DIR/gcc; fi
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if ! test -e $COMPILER_DIR/g++; then ln -sf $(which $CXX) $COMPILER_DIR/g++; fi
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if ! test -e $COMPILER_DIR/gfortran; then ln -sf $(which $FC) $COMPILER_DIR/gfortran; fi
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# Make this THE path to find gcc, g++, and gfortran:
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export PATH="$COMPILER_DIR:$PATH"
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fi
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# Override the compiler's names to point to the CONDA-provided toolchains
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export CC=gcc
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export CXX=g++
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export FC=gfortran
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echo PATH=$PATH
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(
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set -x
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mkdir -p $NWCHEM_TOP
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test -d $NWCHEM_TOP/src || tar -C $NWCHEM_TOP -xf $SRC_TARBALL_NWCHEM --strip-components=1
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test -d $NWCHEM_TOP/src/tools/$GA_PACKAGE || tar -C $NWCHEM_TOP/src/tools -xf $SRC_TARBALL_GA
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)
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if [ "x$OPT_USE_PYTHON" = xyes ]; then
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# FIXME. Not tried yet.
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export PYTHONHOME=/opt/conda
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export PYTHONVERSION=2.7
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(
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cd /opt/conda/bin
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ln -s python-config python2.7-config
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)
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fi
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unset CFLAGS
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unset CXXFLAGS
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unset CPPFLAGS
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unset FCFLAGS
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unset FFLAGS
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cd $NWCHEM_TOP/src
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make nwchem_config
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# Not needed anymore:
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#sed -i config/makefile.h \
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# -e 's:-i8:-fdefault-integer-8:'
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echo "Compiler locations:"
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echo "CC = $CC => $(which $CC)"
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echo "FC = $FC => $(which $FC)"
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echo "PATH = $PATH"
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make
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}
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preamble
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if [ x"$1" = xpreamble ]; then
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return
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export
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exit 1
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fi
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if [ x"$1" = x -o x"$1" = xbuild ]; then
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build_nwchem_native
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else
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echo "Invalid subcommand: $1" >&2
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exit 2
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fi
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