Install
tar -xvf siesta-3.2-pl-4.tgz
cd siesta-3.2-pl-4
cd Obj
sh ../Src/obj_setup.sh
../Src/configure CC=icc FC=ifort
#---------------------------------------------------------------------------
modify arch.make:
1)FC=...
change to: FC=mpif90
2)add : CC=icc
3)FFLAGS=..
change to: FFLAGS=-g -O2 -DMPI
4)add: DUMMY_FOX= --enable-dummy
5) BALAS_LIBS=... , LAPACK_LIBS=.. BLACS_LIBS=... SCALAPACK_LIBS=.... and COMP_LIBS=..
change to:
MKL_PATH=$(MKLROOT)/lib/intel64
BLAS_LIBS=-Wl,--start-group $(MKL_PATH)/libmkl_intel_lp64.a $(MKL_PATH)/libmkl_sequential.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -limf -lm
LAPACK_LIBS=-L$(MKL_PATH) $(MKL_PATH)/libmkl_lapack95_lp64.a
BLACS_LIBS= -lmkl_blacs_intelmpi_lp64
SCALAPACK_LIBS=-L$(MKL_PATH) $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
COMP_LIBS=dc_lapack.a
6) if SSW included:
copy the five ssw related files in to Obj directory, and
LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS)
change to:
LIBS=./libdesw.a $(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS)
7)
MPI_INTERFACE=.. and MPI_INCLUDE=...
change to:
mpiroot=/home/ywmu/soft/openmpi.1.6
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=$(mpiroot)/include
#-----------------------------------------------------------------------------
make
make clean
make transiesta