Quantum espresso installation and testing

adapted from :
https://www.youtube.com/playlist?list=PLGntAYRT8AVki7djmjm4lVV2DImVbno3Z

NOTE:
Kindly refer to the above channel for better understanding.

Software: Quantum Espresso v 6.5

Operating System UBUNTU 18.04

depdendencies to install

sudo apt update

sudo apt -y upgrade

sudo apt install gcc gfortran

sudo apt-get install python

From where to download Quantum Espresso software

https://www.quantum-espresso.org/download
GitHub : https://github.com/QEF/q-e/releases (reccommended)
GitLab : https://gitlab.com/QEF/q-e/-/tags (click on the "cloud with a down arrow" to download)

> create a folder named quantum_esspresso in home ditectory by typing following in the terminal

sudo mkdir quantum_espresso

> download the qe-6.5-ReleasePack.tgz from above source in the folder crated in above step
untarr the file using command

tar -zxvf qe-6.5-ReleasePack.tgz

list the content by typing

ls

> you should get the following output

qe-6.5

>this is the folder containing qe-6.5

installing serial version

cd qe-6.5/

./configure
> it should give you a message
configure: success
sudo make -j 4 all
> -j 4 means we are utilizing 4 cores of the cpu

>it takes about 10 mins to complete. On completion we’ll see that a folder named as ‘test-suite’ is
generated.

cd test-suite/
ls
cat Makefile

> to view what is there in the Makefile. We need this information to test if the software is properly
installed.

make run-tests-serial

> you will start getting output like the following

env QE_USE_MPI=0 /home/vishnu/quantum_espresso/qe-6.5/test-suite/..//test-suite/testcode/bin/

testcode.py --verbose --category=pw_all
Using executable: /home/vishnu/quantum_espresso/qe-6.5/test-suite/..//test-suite/run-pw.sh.
Test id: 250520.
Benchmark: git.

pw_atom - atom.in: Passed.

pw_atom - atom-lsda.in: Passed.

pw_atom - atom-occ1.in: Passed.

> press Ctrl+C to stopt the process. If “Passed” starts appearing in the above step means the
software is installed properly. Following is the output for stopping the processes. There are 188 test
and takes upto 20 mins to run otherwise.

^CSignal: 2 has been caught. Bye!

Makefile:60: recipe for target 'run-tests-pw-serial' failed
make: *** [run-tests-pw-serial] Error 1

> type cd to come to home directory

This is the basic requirement to run quantum espresso We’ll tweak the system for better
performance as shown below

installing parallel version using MPICH

sudo apt-get install mpich

> to check the version of MPICH installed type

mpif90 -v
> go to the quantum espresso folder by typing
cd quantum_espresso

> copy the file and make it freshly available for MPICH compiler as shown below. This is an
optional step.

cp -r qe-6.5/ ./qe-6.5_mpich

> go to qe-6.5_mpich/ by typing

cd qe-6.5_mpich/

> optional step ends here. In case you dont want to create separate folder then type
cd qe-6.5/ and continue with the following instructions

> remove all of the pre compiled software in serial mode by typing

sudo make clean

./configure -enable-parallel

> it should give you a message

configure: success

sudo make -j 4 all

> -j 4 means we are utilizing 4 cores of the cpu

cd test-suite/
ls
cat Makefile

> to view what is there in the Makefile. We need this information to test if the software is properly
installed.

make run-tests-serial

> you will start getting output like the following

env QE_USE_MPI=0 /home/vishnu/quantum_espresso/qe-6.5_mpich/test-suite/..//test-suite/

testcode/bin/testcode.py --verbose --category=pw_all
Using executable: /home/vishnu/quantum_espresso/qe-6.5_mpich/test-suite/..//test-suite/run-pw.sh.
Test id: 260520-1.
Benchmark: git.

pw_atom - atom.in: Passed.

pw_atom - atom-lsda.in: Passed.

pw_atom - atom-occ1.in: Passed.

> press Ctrl+C to stopt the process. If “Passed” starts appearing in the above step means the
software is installed properly. Following is the output for stopping the processes. There are 188 test
and takes upto 20 mins to run otherwise.

^CSignal: 2 has been caught. Bye!

Makefile:60: recipe for target 'run-tests-pw-serial' failed
make: *** [run-tests-pw-serial] Error 1

> later to check parallel compiler type

make run-tests-parallel

> you will start getting output like the following

env QE_USE_MPI=1 /home/vishnu/quantum_espresso/qe-6.5_mpich/test-suite/..//test-suite/

testcode/bin/testcode.py --verbose --category=pw_all
Using executable: /home/vishnu/quantum_espresso/qe-6.5_mpich/test-suite/..//test-suite/run-pw.sh.
Test id: 260520.
Benchmark: git.

pw_atom - atom.in: Passed.

pw_atom - atom-lsda.in: Passed.

pw_atom - atom-occ1.in: Passed.

> press Ctrl+C to stopt the process. If “Passed” starts appearing in the above step means the
software is installed properly. Following is the output for stopping the processes. There are 188 test
and takes upto 20 mins to run otherwise.

^CSignal: 2 has been caught. Bye!

Makefile:63: recipe for target 'run-tests-pw-parallel' failed
make: *** [run-tests-pw-parallel] Error 1

> type cd to come to home directory

installing using intel compilers

> Intel’s parallel_studio_xe can be downloaded from the site
https://software.intel.com/content/www/us/en/develop/tools/parallel-studio-xe/choose-
download.html

> go to students section and register using your institute id

https://software.intel.com/content/www/us/en/develop/tools/parallel-studio-xe/choose-download/
student-linux.html

copy the serial number provided. You will be sent an email also with the lonnk to download the
software and the sr. no. Keep it safe.
Now that the software is downloaded (about 3 GB in size) untarr it in a folder and go to that folder
in my case I am starting in the home directory and the untarred file is in quantum_esppresso folder

cd parallel_studio_xe_2020_update1_cluster_edition/

./install_GUI.sh

>this command will let the installer open in gui continue with normal installation if harddisk sapce
is not an issue
> after installtion is complete type the following to initialize the tools

cd ~/intel/parallel_studio_xe_2020.1.102/bin/

source psxevars.sh

> to avoid going to the above directory everytime we run the ifort or icc we may do the following
so that we can call this tools from any location

cd ~/quantum_espresso/

source ~/intel/parallel_studio_xe_2020.1.102/bin/psxevars.sh

The tutorials can be downloaded from http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ check for

Using PWscf: basics (write-up, exercises, March 2018) excercises.
> go to the quantum espresso folder by typing

cd quantum_espresso

> Download the excerzises in .tar format and untarr them to generate a flder named
handson_pwscf. Create another folder named tutorial by typing
mkdir tutorials
> copy Folder named Silicon from handson_pwscf folder to tutorial folder by typing following

cd handson_pwscf/

cp -r Silicon/ ~/quantum_espresso/tutorials/

cd ../

cd Silicon/

nedit si.scf.in

> now follow the instruction from https://www.youtube.com/watch?

v=7Lcd0QD_Z7s&list=PLGntAYRT8AVk9EV5Fm8qRboc3RCReTqGm&index=12 and edit the
file.

(Calculation =’scf’ needs to be written in the file and some corrections may be done as per the video
to test the software)

once the input file is ready test it in the serial mode

cd ../

cd si_tut/

running tests in serial mode

name of the input file: si.scf.serial.in

name of the output file : si.scf.serial.out

~/quantum_espresso/qe-6.5_mpich/bin/pw.x <si.scf.serial.in > si.scf.serial.out

>once the calculation is complete type

gedit si.scf.serial.out

> and check the file for energy etc.

PWSCF : 0.36s CPU 0.37s WALL

runing test in parallel mode

> for testing in parallel mode
name of the input file: si.scf.parallel.in
name of the output file : si.scf.parallel.out

mpirun -np 4 ~/quantum_espresso/qe-6.5_mpich/bin/pw.x <si.scf.parallel.in > si.scf.parallel.out

>once the calculation is complete type

gedit si.scf.serial.out

> and check the file for energy etc.

PWSCF : 0.13s CPU 0.13s WALL
runing test in intel compilers
name of the input file: si.scf.intel.serial.in
name of the output file : si.scf.intel.serial.out
cd ../

cd si_tut/

source ~/intel/parallel_studio_xe_2020.1.102/bin/psxevars.sh

~/quantum_espresso/qe-6.5_mpich/bin/pw.x -inp si.scf.intel.serial.in > si.scf.intel.serial.out

PWSCF : 0.40s CPU 0.45s WALL

runing test in intel compilers

name of the input file: si.scf.intel.parallel.in

name of the output file : si.scf.intel.parallel.out

source ~/intel/parallel_studio_xe_2020.1.102/bin/psxevars.sh

mpirun -np 4 ~/quantum_espresso/qe-6.5_mpich/bin/pw.x -inp si.scf.intel.parallel.in >

si.scf.intel.parallel.out

PWSCF : 0.36s CPU 0.37s WALL

Aknowledgement: I sincerely thank QuantumNerd Youtube channel for compilling such a detailed
video tutorials for installation and testing of the quantum espresso software. Tahnks to intell for
freely providing prallel studio xe software (student edition)