QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jerry on July 19, 2011, 15:15

Title: parallel calculation
Post by: jerry on July 19, 2011, 15:15

Dear,
    I want to know how to make parallel calculation in a workstation with 8 microprocessors for saving time and larger system? The OS is windows server 2008. Thanks Very much!

Title: Re: parallel calculation
Post by: Anders Blom on July 19, 2011, 16:40

You can find many details in the Parallel Guide (http://quantumwise.com/documents/tutorials/latest/ParallelGuide/index.html/).

If this is a double quad-core, I would however not use more than 2 MPI processes, otherwise the MPI parallelization will consume too much memory, and kill all threading advantage. MPI parallelization is primarily intended for nodes with multiple, separate machines.

Threading over multicores is, on the other hand, automatically activated in ATK.

Title: Re: parallel calculation
Post by: jerry on July 20, 2011, 03:59

Thanks a lot!
My workstation has four duo-cores with 48GB RAM. But only less than 6GB is used when running ATK. Is this reasonable?
 

Title: Re: parallel calculation
Post by: zh on July 20, 2011, 11:43

The limited information (only including the available size of memory and the used one) is not enough to make an clear answer to your question. When the submitted job is running, you can use the command "top" to check the detailed information about the using of memory.