siesta-4.1-b2 설치 기록

[설치 방법]

$ module load compiler/intel-2015 mpi/mvapich2-2.1

$ tar xvzf siesta-4.1-b2.tar.gz 

$ cd siesta-4.1-b2/Obj

$ sh ../Src/obj_setup.sh

$ cp DOCUMENTED-TEMPLATE.make arch.make 

$ vi arch.make 

##### edit the arch.make file #####

CC = icc

FPP = $(FC) -E -P 

FC_SERIAL = ifort

FFLAGS = -O2 -fPIC -shared-intel

LAPACK_LIBS = -mkl=sequential

BLACS_LIBS=/applic/compilers/intel/2015/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a

SCALAPACK_LIBS=/applic/compilers/intel/2015/mkl/lib/intel64/libmkl_scalapack_lp64.a

NETCDF_LIBS = /applic/compilers/intel/2015/applib1/NETCDF4/4.1.3/lib/libnetcdff.a

MPI_INTERFACE = libmpi_f90.a

MPI_INCLUDE = .

LIBS = $(NETCDF_LIBS) $(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(MPI_LIBS) $(COMP_LIBS)

FPPFLAGS = -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT

#################################################

$ make