Author Topic: How to Do A Parallel Calculation?(v 2010.8)  (Read 7721 times)

0 Members and 1 Guest are viewing this topic.

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5418
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: How to Do A Parallel Calculation?(v 2010.8)
« Reply #15 on: August 17, 2010, 13:26 »
I believe you will find the Parallel Guide we published today very useful (some of it is inspired by the discussions in this Forum thread)! It also contains answers to your questions about which parts that are parallelized in MPI/OpenMP.

I can't speculate at this point why combining OpenMP and MPI doesn't work for you, we have certainly seen it operate well on other systems. But, on the other hand, the two scenarios you outline (either full MPI without threading, or one MPI process per node with full threading) are still the most relevant ones in the majority of cases.

Thanks for all your input, it's very valuable!

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5418
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: How to Do A Parallel Calculation?(v 2010.8)
« Reply #16 on: August 17, 2010, 13:29 »
Your timings demonstrate very nicely how efficient MPI is in speeding up the density matrix calculation - the most time-consuming part!  ;D