Quantum ESPRESSO/PWscf

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It builds onto electronic-structure codes PWscf, PHONON, CP90, FPMD, and Wannier. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

• Running on Franklin
• Running on Bassi
• Documentation and Help

Running on Franklin

There are two ways of running espresso on franklin, submitting a batch job, or running interactively in an interactive batch session.
1) Sample batch script to run espresso on franklin:

#PBS -N myjob 
#PBS -q regular
#PBS -l mppwidth=16
#PBS -l walltime=8:00:00
#PBS -j oe
#PBS -V 

cd $PBS_O_WORKDIR
module load espresso

aprun -n 16 pw.x < test.in > test.out  

% qsub  test_espresso.pbs 

% qsub  -I -V -q interactive -l mppwidth=16 

%  cd $PBS_O_WORKDIR 
%  module load espresso 
%  aprun -n 16 pw.x < test.in > test.out 

Running on Bassi

After the module is loaded you can run espresso using

% poe pw.x  -procs 16 -nodes 2 < test.in > test.out 

Sample batch script for Bassi:

#@ job_name        = myjob
#@ class = regular     
#@ job_type = parallel
#@ node = 2
#@ tasks_per_node =  8
#@ network.MPI = sn_all,not_shared,us 
#@ wall_clock_limit = 2:00:00
#@ output = $(host).$(jobid).$(stepid).out
#@ error = $(host).$(jobid).$(stepid).err
#@ notification    = complete
#@ environment     = COPY_ALL
#@ queue

module load espresso 

poe pw.x < test.in > test.out

exit

Documentation and Help

• PWscf Online Manual