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

Problem with runqmc script

Post by Jonasz_Sowada »

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
Mike Towler
Posts: 239
Joined: Thu May 30, 2013 11:03 pm
Location: Florence
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Re: Problem with runqmc script

Post by Mike Towler »

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

Re: Problem with runqmc script

Post by Jonasz_Sowada »

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!
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