CUDA and OpenMP-parallelized code for computing the Henry coefficient in IRMOF-1
These codes were used to generate the results in Nvidia's Parallel For All Blog.
IRMOF-1.cssr. There are 424 atoms in this unit cell, which is a cube of dimension 25.832 Angstroms. The second column in the .cssr is the atom name; the following three columns give fractional coordinates of these atoms in the a, b, and c crystal lattice directions, respectively.
#pragma omp parallel for
that parallelizes the loop.
run.sh runs the performance benchmark tests of the CUDA and OpenMP-parallelized codes by varying the number of parallel elements (GPU threads per block / OpenMP threads) and stores the run times in .csv files. It also calls the Python script
plot_performance.py to plot the results.