A. Description
QE is an integrated suite of open-source computer codes for electronic structure calculations and material modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
B. How to download QE
C. How to build QE
Blue Waters does not provide precompiled QE binaries. The users are expected to obtain their own copy of the code and install it for the personal use.
Compilation starts from the default Cray environment. Following steps lead to the compilation of QE on Cray platform:
module swap PrgEnv-cray PrgEnv-gnu
module add fftw
wget https://github.com/QEF/q-e/archive/qe-5.3.tar.gz
tar zxvf espresso-5.3.tar.gz
cd espresso-5.3
./configure ARCH=crayxt4 BLAS_LIBS="-L$CRAY_LIBSCI_PREFIX_DIR/lib -lsci_gnu" FFT_LIBS="-L$FFTW_DIR -lfftw3" SCALAPACK_LIBS="-L$CRAY_LIBSCI_PREFIX_DIR/lib -lsci_gnu -Wl,-zmuldefs" --enable-openmp --enable-parallel --with-scalapack --with-elpa
make all
Last successful compilation was performed under the following environment:
PrgEnv-gnu/5.2.82
gcc/4.9.3
craype/2.5.4
cray-libsci/16.03.1
cray-mpich/7.3.3
fftw/3.3.4.7
D. Tests
Sample job script:
#!/bin/bash
#PBS -j oe
#PBS -l nodes=10:ppn=32:xe
#PBS -l walltime=00:30:00
#PBS -N ztest
#PBS -q debug
cd $PBS_O_WORKDIR
export OMP_NUM_THREADS=2
aprun -n160 -N16 -d2 $HOME/qe/espresso-5.3.0/bin/pw.x -npool 10 -in scf.in > scf.out
Reference: https://bluewaters.ncsa.illinois.edu/quantum-espresso
0 Comments