Siesta

MPC Group

SIESTA Installation †

XC30 †

GNUコンパイラでのビルド †

For tcsh shell,

$ module swap PrgEnv-cray PrgEnv-gnu
$ /work/$USER
$ tar -zxvf siesta-3.1.tar.gz
$ cd siesta-3.1/Obj
$ sh ../Src/obj_setup.sh
$ setenv CC cc
$ setenv FC ftn
$ setenv MPIFC ftn
$ ../Src/configure --enable-mpi
$ make

For bash shell,

$ module swap PrgEnv-cray PrgEnv-gnu
$ /work/$USER
$ tar -zxf siesta-3.1.tar.gz
$ cd siesta-3.1/Obj
$ sh ../Src/obj_setup.sh
$ CC=cc FC=ftn MPIFC=ftn ../Src/configure --enable-mpi
$ make

Altix †

$ cd siesta-3.1/Obj
$ sh ../Src/obj_setup.sh
$ cp -r ../Src/MPI .
$ cd ../Src
$ ./configure --enable-mpi FC=ifort MPIFC=ifort FCFLAGS="-lmpi -mkl=parallel" LDFLAGS="-lmpi -mkl=parallel" 
--with-siesta-blas --with-siesta-lapack --with-blacs=/opt/intel/mkl/lib/intel64/libmkl_blacs_lp64.a 
--with-scalapack=/opt/intel/mkl/lib/intel64/libmkl_scalapack_lp64.a
$ cp arch.make ../Obj
$ cd ../Obj
$ make