Test the performance of abinit8 SCF too slow
Posted: Sun Feb 26, 2017 6:16 pm
I compiled abinit8 with atlas and mpi, calculated my system consisting of 26 atoms and 100 bands on 16 threads, calculation time reached about 10min - 1 hr per iterations. Out of my frustrations, I did the same calculation in Quantum Espresso (compiled with the same library on the same pc), I calculated the same systems with 300 bands, calculation time reached 3s - 30s per iterations.
Summary
Abinit: 100 bands 10 mins - 1 hr calculation time/iteration
Quantum Espresso: 300 bands 3s - 30s calculation time/iteration
Conclusion
SCF calcuations in Abinit should be improved, In my previous post, I profiled Abinit and found out that opernlb to be a possible culprit. However, upon seeing the performance of QE there might be something else influencing the performance.
Summary
Abinit: 100 bands 10 mins - 1 hr calculation time/iteration
Quantum Espresso: 300 bands 3s - 30s calculation time/iteration
Conclusion
SCF calcuations in Abinit should be improved, In my previous post, I profiled Abinit and found out that opernlb to be a possible culprit. However, upon seeing the performance of QE there might be something else influencing the performance.