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Problem with runqmc script

PostPosted: Sat Oct 22, 2016 9:20 pm
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

Re: Problem with runqmc script

PostPosted: Mon Oct 24, 2016 7:05 am
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

Re: Problem with runqmc script

PostPosted: Sat Oct 29, 2016 7:15 pm
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!