type this command:

mpirun -np 3 siesta outputname.out

this command runs your siesta input file on 3 cores parallel.

@Amirsh have asked about the compilation method for siesta in parallel form but @Homayoun provided just the command line to run the siesta. Obviously it should be compiled in parallel configuration before one can run it. 

Here is the commands to provide the necessary libraries and to compile the siesta in parallel form:

* Note 1: it is under UBUNTU Linux distribution (for other distros the command should change slightly):

* Note 2: xxxx is the version number

* Note 3: cd /usr/local/lib  is an example path to compile the code and "Whre you downloaded it" is the path you after you download the code from "http://departments.icmab.es/leem/siesta/CodeAccess/index.html"

>sudo apt-get update

>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

>sudo –i

>cd /usr/local/lib  

>sudo mv /"Whre you downloaded it"/siesta-xxxx.tgz ./

>sudo chmod 775 .

>sudo tar -xzvf siesta-xxxx.tgz

>cd siesta-xxxx/Obj

>sudo sh ../Src/obj_setup.sh

>sudo ../Src/configure --enable-mpi FC=/usr/bin/mpif90

>sudo gedit arch.make

* Note 4. By this you can edit the arch.make to add below path and software switches to change the default values (add each item in one line only and dont break the line with CR-Enter key):

>>> 1. add below to BLACS_LIBS=

//usr/lib/libblacsF77init-openmpi.so /usr/lib/libblacsCinit-openmpi.so /usr/lib/libblacs-openmpi.so

>>> 2. add below to SCALAPACK_LIBS

/usr/lib/libscalapack-openmpi.so3

>>> 3. add below in front of: FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT

-DGRID_DP -DPHI_GRID_SP

* Note 5. NOW YOU CAN EXECUTE makeCOMMAND TO COMPILE THE CODE and add it to the path by:

sudo make

sudo cp siesta /usr/local/bin

hash –r

sudo chmod 755 /usr/local/lib

* Note 6. Do house keeping by:

sudo rm /usr/local/lib/siesta-xxxx/Obj/* -r

*. finally run the siesta by:

>mpirun -np 8 siesta < h2o.fdf > output.txt

Hope it helps

Mohammadali Eslamian

Mohammadali Eslamian thank you so much for sharing all the commands ,I compiled siesta in parallel,using above commands

But I tried to run the job and get the following error

*** Process received signal ***

[neha-desktop:14648] Signal: Segmentation fault (11)

[neha-desktop:14648] Signal code: Address not mapped (1)

[neha-desktop:14648] Failing at address: (nil)

[neha-desktop:14648] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43f60)[0x7fa09d806f60]

[neha-desktop:14648] *** End of error message ***

Segmentation fault (core dumped)

kindly suggest me to solve the issue

Please try this here https://youtu.be/zz4M8icCD-0

Please see following link...

https://www.researchgate.net/profile/Shiv_Patel23/answers