diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh index ce0a8a91a2..86efd10f6d 100755 --- a/tools/toolchain/install_cp2k_toolchain.sh +++ b/tools/toolchain/install_cp2k_toolchain.sh @@ -89,7 +89,12 @@ pexsi_ver=0.8.0 plumed_ver=2.2b +# quip does not build with the tsan toolchain. +if [ "$enable_tsan" == "yes" ]; then +quip_ver= +else quip_ver=336cab5c03 +fi # # @@ -650,24 +655,32 @@ fi #fi echo "==================== Installing QUIP =================" -if [ -f QUIP-${quip_ver}.zip ]; then - echo "Installation already started, skipping it." +if [ x${quip_VER} == x ]; then + echo "Not installing QUIP" + DEF_QUIP="" + LIB_QUIP="" else - wget http://www.cp2k.org/static/downloads/QUIP-${quip_ver}.zip - checksum QUIP-${quip_ver}.zip - unzip QUIP-${quip_ver}.zip >& unzip.log - mv QUIP-public QUIP-${quip_ver} - cd QUIP-${quip_ver} - export QUIP_ARCH=linux_x86_64_gfortran - # hit enter a few times to accept decaults - echo -e "\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n" | make config > config.log - # make -j does not work :-( - make >& make.log - - cp build/linux_x86_64_gfortran/quip_unified_wrapper_module.mod ${INSTALLDIR}/include/ - cp build/linux_x86_64_gfortran/*.a ${INSTALLDIR}/lib/ - cp src/FoX-4.0.3/objs.linux_x86_64_gfortran/lib/*.a ${INSTALLDIR}/lib/ - cd .. + if [ -f QUIP-${quip_ver}.zip ]; then + echo "Installation already started, skipping it." + else + wget http://www.cp2k.org/static/downloads/QUIP-${quip_ver}.zip + checksum QUIP-${quip_ver}.zip + unzip QUIP-${quip_ver}.zip >& unzip.log + mv QUIP-public QUIP-${quip_ver} + cd QUIP-${quip_ver} + export QUIP_ARCH=linux_x86_64_gfortran + # hit enter a few times to accept decaults + echo -e "\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n" | make config > config.log + # make -j does not work :-( + make >& make.log + + cp build/linux_x86_64_gfortran/quip_unified_wrapper_module.mod ${INSTALLDIR}/include/ + cp build/linux_x86_64_gfortran/*.a ${INSTALLDIR}/lib/ + cp src/FoX-4.0.3/objs.linux_x86_64_gfortran/lib/*.a ${INSTALLDIR}/lib/ + cd .. + fi + DEF_QUIP="-D__QUIP" + LIB_QUIP="-lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys" fi echo "==================== generating arch files ====================" @@ -692,7 +705,7 @@ BASEFLAGS="-std=f2003 -fimplicit-none -ffree-form -fno-omit-frame-pointer -g -O1 PARAFLAGS="-D__parallel -D__SCALAPACK -D__LIBPEXSI -D__MPI_VERSION=3 -D__ELPA2" CUDAFLAGS="-D__ACC -D__DBCSR_ACC -D__PW_CUDA" OPTFLAGS="-O3 -march=native -ffast-math \$(PROFOPT)" -DFLAGS="-D__QUIP -D__LIBINT -D__FFTW3 -D__LIBXC2 -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5" +DFLAGS="$DEF_QUIP -D__LIBINT -D__FFTW3 -D__LIBXC2 -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5" DFLAGSOPT="$LIBSMMFLAG -D__MAX_CONTR=4" CFLAGS="\$(DFLAGS) -I\$(CP2KINSTALLDIR)/include -fno-omit-frame-pointer -g -O1 $TSANFLAGS" @@ -703,7 +716,6 @@ LIB_PEXSI="-lpexsi_linux_v${pexsi_ver} -lsuperlu_dist_${superlu_ver} -lptscotchp # Link to ParMETIS #LIB_PEXSI="-lpexsi_linux_v${pexsi_ver} -lsuperlu_dist_${superlu_ver} -lparmetis -lmetis" -LIB_QUIP="-lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys" cat << EOF > ${INSTALLDIR}/arch/local.pdbg CC = gcc