ESPRESSO¶

Description¶

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

ESPRESSO_PSEUDO - path to the pseudo directory

Environment Modules¶

Run module spider espresso to find out what environment modules are available for this application.

Environment Variables¶

HPC_ESPRESSO_DIR - installation directory
HPC_ESPRESSO_BIN - executable directory

Additional Usage Information¶

Espresso 5.2.0 Compile Configuration¶

Serial Version¶

Building Espresso 5.2.0 serial version requires the following configuration:

Extract the Espresso.version.tar.gz file
$ cd Espresso.version/
$ ./configure --prefix=/apps/intel/2013/espresso/5.2.0/bin CC=icc CXX=icpc F77=ifort F90=ifort FC=ifort --disable-parallel FFT_LIBS="/apps/intel/2013/fftw/3.3.3/lib -lfftw3" LAPACK_LIBS="/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64 --lmkl_intel_lp64"
$ make all
$ cd PW/tests/
$ pw.x -i dipole.

These instructions will compile the program and run the test pw.x with input file dipole.in.

Parallel Version¶

Building Espresso 5.2.0 parallel version requires the following configuration:

Extract the Espresso.version.tar.gz file
$ cd Espresso.version/
$ ./configure --prefix=/apps/intel/2013/openmpi/1.6.5/espresso/bin CC=mpicc CXX=mpicxx F77=mpif77 F90=mpif90 FC=mpif90 --enable-parallel FFT_LIBS=-L/apps/intel/2013/openmpi/1.6.5/fftw/3.3.3/lib -lfftw3 LAPACK_LIBS=-L/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64 -lmkl_intel_lp64
$ make all
$ cd PW/tests/
$ mpirun -np 6 pw.x -i dipole.in

These instructions will compile the program and run the test pw.x with input file dipole.in using 6 processors.

Espresso SLURM¶

Serial Submission Script¶

#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=FAIL,END
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=2G
#SBATCH --time=01:00:00
#SBATCH --account=<GROUP>
#SBATCH --array=<BEGIN-END>

module load intel/2016.0.109 espresso/5.3.0

echo $PBS_O_WORKDIR
cd $PBS_O_WORKDIR

pw.x -i "input.in" -o "output.out"

Parallel Submission Script¶

#!/bin/bash
#SBATCH --job-name=<JOBNAME>
#SBATCH --mail-user=<EMAIL>
#SBATCH --mail-type=FAIL,END
#SBATCH --output <my_job-%j.out>
#SBATCH --error <my_job-%j.err>
#SBATCH --nodes=1
#SBATCH --ntasks=<number of tasks>
#SBATCH --mem-per-cpu=2G
#SBATCH --time=01:00:00
#SBATCH --account=<GROUP>
#SBATCH --array=<BEGIN-END>

module load intel/2016.0.109 openmpi/1.10.2 espresso/5.3.0

echo $PBS_O_WORKDIR
cd $PBS_O_WORKDIR

mpiexec pw.x -i "input.in" -o "output.out"

Categories¶

chemistry, modeling