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
Problem with runqmc script
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Re: Problem with runqmc script
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
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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- Joined: Thu Jul 07, 2016 8:32 am
Re: Problem with runqmc script
Thank you!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