Hi ,
I just compile the siesta3.o-b (parallel version). I am attaching a file.
That might be help how to compile siesta3.0-b from scratch. Compile one by
one (one after one).
Niladri Patra
On Fri, Dec 11, 2009 at 6:31 PM, Herbert Fruchtl <
herbert.fruc...@st-andrews.ac.uk> wrote:
> Is there a way to compile 3.0b without it trying (and usually failing) to
> determine all the compiler flags by itself? No matter what I put into
> arch.make, it will complain that it cannot determine how to create an
> executable, or run compiled programs (presumably because they need
> mpirun...)
>
> Herbert
>
>
> ------------------------------------------------------------------
> University of St Andrews Webmail: https://webmail.st-andrews.ac.uk
>
>
Installation of SIESTA-3.0-b(parallel version):
1. Installation of MPICH2:
a) to get mpich2
http://www-unix.mcs.anl.gov/mpi/mpich/
b) installation instruction:
http://hydra.nac.uci.edu/~sev/docs/mpich2-readme.txt
$ tar xfz mpich2.tar.gz
$ cd mpich2-1.0.1
$ ./configure # default installation directory (/urs/local/bin/)
$ make
$ make install ( need to be a root)
$ which mpd # (print /usr/local/bin )
$ which mpiexec #(print /usr/local/bin/)
$ which mpirun #(print /usr/local/bin/)
$ cd #(go to home directory)
$ vi .mpd.conf #(type secretword = what ever you want and save)
$ chmod 600 .mpd.conf
$ mpd $
$ mpdtrace (print the localhost name)
$ mpdallexit
$ vi hostfile (type localhost X no, X = no of core of that machine )
2. BLAS installation:
to get BLAS
http://www.netlib.org/blas/blas.tgz
for installation
http://wiki.ifca.es/e-ciencia/index.php/BLAS
or
$ tar -zxvf blas.tgz
$ cd BLAS
$ vi make.inc (need to edit ---see below)
$ make
edit
FORTRAN = /usr/local/bin/mpif90
LOADER = /usr/lcoal/bin/mpif90
$ make clean (for cleaning)
3. lapack installation:
to get
http://www.netlib.org/blas/lapack.tgz
for installation
go to
http://wiki.ifca.es/e-ciencia/index.php/LAPACK
or
$ tar -zxvf lapack.tgz
$ cd lapack-3.2/
$ cp make.inc.example make.inc
$ vi make.inc (need to edit ...see below)
$ make all
edit
FORTRAN = /usr/local/bin/mpif90
LOADER = /usr/local/bin/mpif90
TIMER = EXT_ETIME
BLASLIB = /home/../../BLAS/blas$(PLAT).a (give the full path)
for cleaning
$ rm *.a #(make clean is not going to work)
4. BLACS installation:
to get
http://www.netlib.org/blacs/mpiblacs.tgz
http://www.netlib.org/blacs/mpiblacs-patch03.tgz
for installation
http://wiki.ifca.es/e-ciencia/index.php/BLACS
or
$ tar -zxvf mpiblacs.tgz
$ tar -zxvf mpiblacs-patch03.tgz
$ cd BLACS/
$ cp BMAKES/Bmake.MPI-LINUX ./Bmake.inc
$ vi Bmake.inci (need to edit .....see below)
$ make mpi
edit
BTOPdir = $(HOME)/Software/BLACS # directory we're compiling BLACS at
MPIdir = /usr/local/ # Open MPI directory
MPILIBdir =
MPIINCdir = /usr/local/include/
MPILIB = /usr/local/lib/libmpich.a
SYSINC =
INTFACE = -DAdd_
TRANSCOMM = -DUseMpich
F77 = /usr/local/bin/mpif90 # MPI wrapper for Fortran compiler
CC = /usr/local/bin/mpicc # MPI wrapper for C compiler
CCFLAGS = -O3
for cleaning
$ find ./* -name '*.o' | xargs rm
5. Scalapack installation:
to get
http://www.netlib.org/scalapack/scalapack.tgz
for installation
http://wiki.ifca.es/e-ciencia/index.php/ScaLAPACK
or
$ tar -zxvf TARs/scalapack.tgz
$ cd scalapack-1.8.0/
$ cp SLmake.inc.example SLmake.inc
$ vi SLmake.inc (need to edit ...see below)
$ make
for cleaning
$ make clean
$ rm libscalapack.a
edit
home = $(HOME)/Software/scalapack-1.8.0
BLACSdir = $(HOME)/Software/BLACS/LIB
SMPLIB = /usr/local/bin/libmpich.a
BLACSFINIT = $(BLACSdir)/blacsF77init_MPI-$(PLAT)-$(BLACSDBGLVL).a
BLACSCINIT = $(BLACSdir)/blacsCinit_MPI-$(PLAT)-$(BLACSDBGLVL).a
BLACSLIB = $(BLACSdir)/blacs_MPI-$(PLAT)-$(BLACSDBGLVL).a
F77 = /usr/local/bin/mpif90
CC = /usr/local/bin/mpicc
F77FLAGS = -O2 $(NOOPT)
CCFLAGS =
CDEFS = -DAdd_ -DNO_IEEE $(USEMPI)
BLASLIB = $(HOME)/Software/BLAS/blas_LINUX.a
LAPACKLIB = $(HOME)/Software/lapack-3.2/lapack_LINUX.a
6. Siesta installation:
go to
http://wiki.ifca.es/e-ciencia/index.php/SIESTA#Serial_version
1. $ tar -zxvf siesta-3.0-b.tgz
2. $ cd siesta-3.0-b/Obj/
3. $ sh ../Src/obj_setup.sh
4. $ ../Src/configure
5. $ vi arch.make (need to edit this file .... see the web page...as
it depends on where did you install the other libraries.... ... )
6. $ make ( this is for siesta, for transiesta see below )
7 $ make clean (to clean the *.o file and recompile again
to compile transiesta type make transiesta instead of make)
edit
FC= /usr/local/bin/mpif9
FFLAGS=-g -O2
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
BLAS_LIBS=$(HOME)/../BLAS/blas_LINUX.a
LAPACK_LIBS=$(HOME)/../lapack-3.2/lapack_LINUX.a
BLACS_LIBS=$(HOME)/../BLACS/LIB/blacsF77init_MPI-LINUX-0.a \
$(HOME)/../BLACS/LIB/blacs_MPI-LINUX-0.a \
$(HOME)/../BLACS/LIB/blacsCinit_MPI-LINUX-0.a
SCALAPACK_LIBS=$(HOME)/../scalapack-1.8.0/libscalapack.a
COMP_LIBS=dc_lapack.a
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=.
7. To run siesta from any directory
$ cd yourdirectory
$ ln -s ../path to siesta/Obj/siesta . ( to link the siesta )
$ mpdboot -n 1 -f hostfile
$ mpiexec -n <np> ./siesta < xyz.fdf | tee xyz.out &
**** make sure to kill the mpd after every run ****
$ mpdallexit
