Building in IBM Blue Gene Q BG/Q (add to Makefile) XL+ESSL+ELPA(QPX)
ARCHITECTURE = BlueGene_Q
FC = xlf95_r
F90FLAGS = -g -O3 -qstrict -qmaxmem=-1 -qsmp=noomp
F90FLAGS += -qxlf90=autodealloc -qfree=f90
F90FLAGS += -qarch=qp -qtune=qp
F90FLAGS += -qsimd=auto -qhot=level=1 -qprefetch -qunroll=yes
F90FLAGS += -qreport -qsource -qlistopt -qlist -qessl
#F90FLAGS = -O3 -qnoipa -qnohot -qextname -qthreaded -qnosave -qalign=4k -qstrict
# debug flags
F90MINFLAGS = -g -O0 -qxlf90=autodealloc -qfree=f90
FFLAGS = $(F90FLAGS) -qfixed
USE_MPI = yes
MPIFC = mpixlf95_r
LAPACK = -L/soft/libraries/alcf/current/xl/LAPACK/lib -llapack
ESSL = -L/soft/libraries/essl/current/essl/5.1/lib64 -lesslsmpbg -Wl,--allow-multiple-definition
XLF = -L${IBM_MAIN_DIR}/xlf/bg/14.1/bglib64 -lxlf90_r -lxlopt -lxlfmath -lxl -ldl
XLSMP = -L${IBM_MAIN_DIR}/xlsmp/bg/3.1/bglib64 -lxlsmp
XLMASS = -L${IBM_MAIN_DIR}/xlmass/bg/7.3/bglib64 -lmass
MULT = -Wl,--allow-multiple-definition
LAPACKBLAS = ${BLAS} ${LAPACK} ${ESSL} ${XLMASS} ${XLSMP} ${XLF} ${MULT}
SCALAPACK = -L/soft/libraries/alcf/current/xl/SCALAPACK/lib -lscalapack
ELPA (QPX) in ALCF for BG/Q. Configure Script (CP2K and FHI-AIMS may use ELPA) see http://elpa-lib.fhi-berlin.mpg.de/ to access to ELPA
#!/bin/bash -x
export LANG=C
export XL_TOP="/soft/compilers/ibmcmp-feb2014"
export IBMCMP_ROOT="/soft/compilers/ibmcmp-feb2014"
export BLAS_LIB=/soft/libraries/alcf/current/xl/BLAS/lib
export SCALAPACK_LIB=/soft/libraries/alcf/current/xl/SCALAPACK/lib
export LAPACK_LIB=/soft/libraries/alcf/current/xl/LAPACK/lib
export ESSL_LIB=/soft/libraries/essl/current/essl/5.1/lib64
export XLF_LIB=${IBMCMP_ROOT}/xlf/bg/14.1/bglib64
export XLSMP_LIB=${IBMCMP_ROOT}/xlsmp/bg/3.1/bglib64
export XLMASS_LIB=${IBMCMP_ROOT}/xlmass/bg/7.3/bglib64
export MATH_LIBS="-L${XLMASS_LIB} -lmassv -lmass -L${SCALAPACK_LIB} -lscalapack -L${LAPACK_LIB} -llapack \
-L${ESSL_LIB} -lesslbg -L${XLF_LIB} -lxlf90_r \
-L${XLSMP_LIB} -lxlsmp -ldl -lxlopt -lxlfmath -lxl \
-Wl,--allow-multiple-definition"
export LIBS="${MATH_LIBS} ${LIBS} "
export CXXFLAGS="${CPPFLAGS} -O2 "
export CFLAGS="-O2"
export FFLAGS="-O2"
export MPICC=mpixlc
export MPICXX=mpixlcxx
export CC=mpixlc
export CXX=mpixlcxx
export F77=mpixlf77
./configure --with-bgq
For vibrational analysis of molecular crystals FHI-AIMS uses phonopy (see in links seccion)