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95 lines
3.0 KiB
95 lines
3.0 KiB
4 years ago
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#!/bin/bash
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#
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# 20210401 - First version, forked off nwbuild03-ARMCI-MPI.sh
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# 20210407 - Updated to use basic compiler insteead of MPI wrapper
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source /etc/container_runtime/buildtime
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# WORK_DIR=$(mktemp -d /tmp/install.XXXX)
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# cd $WORK_DIR
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load_mpich
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# nwchem build system requires basic compilers instead of mpiXXX compiler wrapper
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load_conda
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export CC=x86_64-conda_cos6-linux-gnu-gcc
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export CXX=x86_64-conda_cos6-linux-gnu-g++
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export FC=x86_64-conda_cos6-linux-gnu-gfortran
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export NWCHEM_TOP=/opt/nwchem.build04c
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export NWCHEM_MODULES="all python"
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export NWCHEM_TARGET=LINUX64
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COMPILER_DIR=$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) $COMPILER_DIR/gfortran; fi
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# Make this THE path to find gcc, g++, and gfortran:
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PATH=$COMPILER_DIR:$PATH
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# Override the compiler's names to point to the CONDA-provided toolchains
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export CC=gcc
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export CXX=g++
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export FC=gfortran
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echo PATH=$PATH
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test -d $NWCHEM_TOP/src || lazy_unarchive $NWCHEM_TOP /cm/shared/containers/srcs/nwchem/v7.0.0-release.tar.gz 1
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test -d $NWCHEM_TOP/src/tools/ga-5.7.1 || lazy_unarchive $NWCHEM_TOP/src/tools /cm/shared/containers/srcs/nwchem/ga-5.7.1.tar.gz
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# scale down: do not use external LAPACK or BLAS
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export USE_MPI=y
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export USE_NOIO=y
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export USE_SCALAPACK=n
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export USE_PYTHON64=y
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# FORCE:
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export USE_INTERNALBLAS=y
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export ARMCI_NETWORK=ARMCI
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export SCALAPACK_SIZE=8
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export BLAS_SIZE=8
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#export SCALAPACK="-lmkl_scalapack_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lgomp -lpthread -lm -ldl"
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#export SCALAPACK_LIB="$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=$BLASOPT
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export PYTHONHOME=/opt/conda
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export PYTHONVERSION=2.7
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unset CFLAGS
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unset CXXFLAGS
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unset CPPFLAGS
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unset FCFLAGS
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unset FFLAGS
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export LDFLAGS="-L /opt/conda/lib" # -L /opt/armci-mpi/lib"
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#export CFLAGS="-I /opt/armci-mpi/include"
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#export CXXFLAGS="-I /opt/armci-mpi/include"
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# https://wiki.mpich.org/armci-mpi/index.php/NWChem
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#export EXTERNAL_ARMCI_PATH=/opt/nwchem.ARMCI/external-armci # /armci-mpi
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# without -lpthread it failed to detect armci
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# Hack the link option so that libpthread is included after armci
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export EXTERNAL_ARMCI_PATH="/opt/armci-mpi\\ -larmci\\ -lpthread"
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# Not needed anymore:
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#export PATH=/opt/conda/bin:$PATH
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cd /opt/conda/bin
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ln -s python-config python2.7-config
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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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