Problem with runqmc script

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.

Problem with runqmc script

Postby Jonasz_Sowada » Sat Oct 22, 2016 9:20 pm

Hello!

So I am a beginner in computational chemistry (and in programming too), I am trying to run some MC calculations using CASINO software, but I need to modify runqmc script, because in my cluster job must be submitted by following scheme qsub -I -l walltime=HOURS:MINUTES:SECONDS -l select=NUMBER_OF_NODES:ncpus=NUMBER_OF_PROCESSORS:mem=MEMORY_IN_MB

I would appreciate if anyone can help me :)


Regards,
JS
Jonasz_Sowada
 
Posts: 2
Joined: Thu Jul 07, 2016 8:32 am

Re: Problem with runqmc script

Postby Mike Towler » Mon Oct 24, 2016 7:05 am

Hi JS

You don't need to (and shouldn't) modify the runqmc script. All the machine-specific stuff goes in the architecture files in CASINO/arch/data. Read the manual chapter on installation and look at some examples for other clusters to see how to do that..

Cheers
Mike
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Posts: 233
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Location: Florence

Re: Problem with runqmc script

Postby Jonasz_Sowada » Sat Oct 29, 2016 7:15 pm

Mike Towler wrote:Hi JS

You don't need to (and shouldn't) modify the runqmc script. All the machine-specific stuff goes in the architecture files in CASINO/arch/data. Read the manual chapter on installation and look at some examples for other clusters to see how to do that..

Cheers
Mike


Thank you!
Jonasz_Sowada
 
Posts: 2
Joined: Thu Jul 07, 2016 8:32 am


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