Espresso

Espresso

espresso_logo

Contents

            1. Description

            2. Requirement

            3. How to run job Espresso using HPC

            4. Contact Us

Description:

Quantum Espresso an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Website: http://www.quantum-espresso.org/

Requirement

Step 1: Please register to UTM HPC Account
Step 2: HPC admin (hpc@utm.my) will sent HPC account to your email.

How to run job Espresso using HPC

Submit a Espresso job

In the example below the input files si.scf.cg.in will be run after submit a job using PBS script, pbs-script. For example, create a submission script file called pbs-script that contains the lines below. This example requests one node and four processor cores.

#!/bin/sh

#PBS -N espresso_test
#PBS -l nodes=1:ppn=4

# You must have your own copies of the pseudopotential files
# You can get them from http://www.quantum-espresso.org/pseudo.php
# Define $PSEUDO_DIR to be where you stored them
#setenv PSEUDO_DIR ~/pseudo

INP_FILE=si.scf.cg.in
EXEC=pw.x
PROGRAM="$VO_ACADEMICGRID_SW_DIR/espresso/bin/$EXEC"

cd $PBS_O_WORKDIR

export PATH=$MPI_OPENMPI_PATH/bin:$PATH
export LD_LIBRARY_PATH=$MPI_OPENMPI_PATH/lib:$LD_LIBRARY_PATH

#environment for fftw3 libraries
export LD_LIBRARY_PATH=/opt/exp_soft/software/fftw-2.1.5/prefix/lib:$LD_LIBRARY_PATH

#environment for intel libraries
export PATH=/opt/exp_soft/software/intel/bin:$PATH
export LD_LIBRARY_PATH=//opt/exp_soft/software/intel/mkl/lib/intel64:$LD_LIBRARY_PATH

cd $HOME/espresso

mpirun $PROGRAM < $INP_FILE > si.scf.cg.out

Transfering Files & Submitting Job

Then, upload the submission script above and your input file to the HPC using WinSCP tool. To submit a job, please using a Putty tool and run the command below. How to access the HPC server, please go to our New User Guide page.
 
Submit the Espresso submission job to the queue:

Users can submit the job using two options as below. The pbs-script name below is the name of your submission script.

qsub -q bigmem pbs-script
OR
qsub -q hpc pbs-script
Please note that queue for hpc above have 8 core’s for each cluster/node so if you are using this cluster please make sure in the script, you state “ppn=8″ to make sure your job can run.

Contact Us

Any problem about HPC, please email to hpc@utm.my or our facebook (Espresso)