QuantumATK Forum

QuantumATK => Installation and License Questions => Topic started by: Roc on March 6, 2010, 11:03

Title: parall in Windows XP system
Post by: Roc on March 6, 2010, 11:03

Dear all,
    I have the question that, can ATK do the calculation in parall on Windows XP system? If yes, how to deploy it?

thank you！

Title: Re: parall in Windows XP system
Post by: Nordland on March 6, 2010, 16:10

The ATK 2008.10 does not run in parallel under Windows, however it threads automatically, so it is rarely needed since there are not many windows clusters out there.

The new ATK 2010.02 does run in parallel under Windows ( including threading ) and this is done in the exact same way as under Linux.

Title: Re: parall in Windows XP system
Post by: John on March 9, 2011, 15:43

Dear Sir,
    I want to know now whether can the newest version ATK11.2 do the calculation in parall on Windows XP system? If yes, how to carry out? (My PC is one Four-core Windows XP SP3 system)
    Thanks!

Title: Re: parall in Windows XP system
Post by: Anders Blom on March 9, 2011, 17:42

Download and install MPICH2 from http://www.mcs.anl.gov/research/projects/mpich2/
After that you can just run essentially

Code

mpiexec -n 4 atkpython script.py

For more information, see the parallel guide (http://quantumwise.com/documents/tutorials/ParallelGuide).

Do note, however, that each MPI process uses the same amount of memory. So, if the calculation consumes 1 GB in serial, you will need 4 GB to run it with 4 parallel processes on the same machine. Also, MPI parallelization over cores can sometimes be slower than running in serial and letting ATK thread over the cores (as it does automatically on Windows). But you can experiment and find the optimal way for your system.

And finally, you will need ATK slave licenses to run in parallel over MPI. Threading is "free" and just needs a master license.