QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on November 15, 2013, 19:12

Title: Batch Queue
Post by: ramkrishna on November 15, 2013, 19:12

Dear Sir,
     Is it possible to run a ATK job in Batch Queue in Clusters?? If so, then please let me know how to do that ??

Thanks
Ramkrishna


 

Title: Re: Batch Queue
Post by: Nordland on November 15, 2013, 20:21

Yes it is.

What cluster queue system do you have?

Title: Re: Batch Queue
Post by: ramkrishna on November 15, 2013, 21:44

The cluster queue system is pbs moab.

Thanks
Ramkrishna

Title: Re: Batch Queue
Post by: ramkrishna on November 18, 2013, 17:57

Dear Sir,
     It will be very much helpful, if you let me know, how to set up the batch queue.

Thanks
Ramkrishna

Title: Re: Batch Queue
Post by: Anders Blom on November 19, 2013, 11:18

This is not really an ATK question. To run ATK in parallel via a queue, all you need is to write

mpiexec -n 4 atkpython script.py

or similar at the end of your PBS script. Setting up the whole PBS system, however, is a sysadm task, and you can find instructions about it all over the internet.

For some further tips, see http://quantumwise.com/documents/tutorials/latest/ParallelGuide/index.html/

Title: Re: Batch Queue
Post by: ramkrishna on December 6, 2013, 20:39

Dear Sir,
      I was looking for the possibility of using MPI in the link as you have given earlier. It is mentioned that  "To parallelize an ATK calculation over the cores of a dual- or quad-core computer using OpenMP requires no additional licenses. Using MPI, on the other hand, does." Currently we have a active master- slave license, so will that be sufficient to run MPI or is there any separate license for MPI that we have to purchase??

Thanks
Ramkrishna 

Title: Re: Batch Queue
Post by: Anders Blom on December 6, 2013, 22:46

The ATKSlave features are what you need to run in MPI.