This is a repo for the living benchmarks quantum espresso tests. These tests should cover FFTs, MPI and linear algebra.
The full instructions to compile Quantum Espresso are covered in the compilation instructions, but in brief, it can be compiled easily with spack:
spack install quantum-espresso+openmp+mpi+scalapack
will give a basic QE built with somewhat sensible options.
Each of the folders in benchmark contains one test and these can generally be run with
mpirun -np <number of processors> pw.x -i <input file> > <output file>
../../bin/extract.py <output file>
Further instructions are in the benchmarks folder
At the end of the run, a set of timings will be presented for each calculation:
P: PWSCF_cpu: 6.39 s (r:0, l:None, u:None)
P: PWSCF_wall: 6.45 s (r:0, l:None, u:None)
P: electrons_cpu: 5.75 s (r:0, l:None, u:None)
P: electrons_wall: 5.8 s (r:0, l:None, u:None)
P: c_bands_cpu: 4.61 s (r:0, l:None, u:None)
P: c_bands_wall: 4.65 s (r:0, l:None, u:None)
P: cegterg_cpu: 4.32 s (r:0, l:None, u:None)
P: cegterg_wall: 4.36 s (r:0, l:None, u:None)
P: calbec_cpu: 0.16 s (r:0, l:None, u:None)
P: calbec_wall: 0.16 s (r:0, l:None, u:None)
P: fft_cpu: 0.21 s (r:0, l:None, u:None)
P: fft_wall: 0.21 s (r:0, l:None, u:None)
P: ffts_cpu: 0.0 s (r:0, l:None, u:None)
P: ffts_wall: 0.0 s (r:0, l:None, u:None)
P: fftw_cpu: 3.63 s (r:0, l:None, u:None)
P: fftw_wall: 3.66 s (r:0, l:None, u:None)
The first numbers are the total seconds of CPU and wallclock time.