Dear Bechohra,

Try to find some information in this answer: https://www.researchgate.net/post/how_to_install_siesta_in_ubuntu_1404_64bits_and_what_type_of_packages_can_I_installed_for_paralell_before_installing_siesta

Good luck

Thank you dear colleague, I already read it, but unfortunatly I didnt success in parallelle compilation just the serial mode. Thank's for your help.

Dear Bechohare,

The parallel installation of siesta is somehow easy compared to quantum-espresso or Fleur quantum codes.

Why is so easy?. In fact, the siesta package contain the main library file as well as the MPI.

so you have tow options

##======

##First one

1. Please modify as follow:

#CC = gcc

#FPP = $(FC) -E -P -x c

#FC = gfortran

#FC_SERIAL = gfortran

CC = mpicc

FPP = $(FC) -E -P -x c

FC = mpif90

FC_SERIAL = gfortran

2. Then add

MPI_INTERFACE = libmpi_f90.a

MPI_INCLUDE = .

## ===========================

once you set the modification save and then in your terminal do "make" as explained in the siesta installation guide.

Once the installation is finished do the following command to run the MPI of SIESTA in case of 4 cores:

make MPI="mpirun -np 4" ./siesta your_input.fdf > youroutputname.out

##======

##Second option (you can see attached file): you might want to add some libraries. Dont remove the ones which come with siesta add only the following

Please add as follow but you have to check up in your computer the path of each one (libnetcdff, libblas, libapack, etc):

CC = mpicc

FPP = $(FC) -E -P -x c

FC = mpif90

FC_SERIAL = gfortran

LDFLAGS = -L/usr/lib/x86_64-linux-gnu -lnetcdff

# netcdf

INCFLAGS = -I/usr/include

BLAS_LIBS= -L/etc/alternatives -lblas

LAPACK_LIBS= -L/usr/lib -llapack

SCALAPACK_LIBS= -L/usr/lib -lscalapack-openmpi -lblacs-openmpi -lblacsF77init-openmpi

FFT_LIBS = -L/usr/lib/x86_64-linux-gnu -lfftw3 -lfftw3f

MPI_LIBS= -L/usr/lib/openmpi/lib/-lmpi

LIBS = $(COMP_LIBS) $(BLAS_LIBS) $(LAPACK_LIBS) $(SCALAPACK_LIBS) $(FFT_LIBS) $(MPI_LIBS)

MPI_INTERFACE = libmpi_f90.a

MPI_INCLUDE = .

###

One more think I am also at the USTHB university. If you find any problem let me know so we might meet at the university and solve your issues

Best

Adel

Dear Bechohra,

Attached you will find the installation procedure of both serial and parallel siesta psml step by step. Hope to get the benefit.

I will pass a video to in the coming few hours

Hello, here you go! https://youtu.be/zz4M8icCD-0

Let me know if you need help.

Its took very much time to install for me... Following command will help to easy installation of siesta in parallel compilation...

sudo apt-get install build-essential checkinstall

sudo apt-get install openmpi-bin openmpi-doc libopenmpi-dev

sudo apt-get install liblapack-dev

sudo apt-get install libscalapack-mpi-dev

sudo apt-get install libblacs-mpi-dev

sudo apt-get install gfortran

## now download Siesta 4.0 version from following link...

https://launchpad.net/siesta/4.0/4.0

##Now extract downloaded folder siesta-4.0

## Now give again command

cd siesta-4.0/Obj

sh ../Src/obj_setup.sh

cd ../Src

./configure --enable-mpi

## Now copy attached arch.make file in Obj folder

## Now open object folder and right click.... Open in terminal.... Now give following command...

Make

## It will create all compilation files... once done...

##Type in terminal

./siesta

## Which shows siesta executable file

##Now run command to run siesta

mpirun -np 20 siesta < input.fdf > output.txt

## where 20 or any number should be cores which you wants to use. Some time siesta only run by half of your computer cpu cores.... means if you have 40 core CPU then 20 will be usable cores...

##if above command not worked used following commands....

mpirun -np 20 ./siesta < input.fdf > output.txt