One processors are reduced automatically? (NEB calculation)

Vasp transition state theory tools

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n0timportant
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One processors are reduced automatically? (NEB calculation)

Post by n0timportant »

Hi guys,

I'm just performing CINEB calculation and I'm using parrall vasp for it. Ten images are made using nebmake.pl (e.g. 00, 01, 02 ... 11), so I take 10 processors when the vasp are running and each image is running on the one processor.

So on the beginning I use top to check numbers of vasp processors and it is 10, cool. However, after few hours I do it again and I can see that one vasp processor are reduced automatically, so now it's nine.

It's no using even when I recompile the mpich and vasp source codes..

Maybe you have an idea what's wrong with this calculation?
Best regards!

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Last edited by n0timportant on Sat Apr 22, 2017 3:06 pm, edited 4 times in total.
graeme
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Re: One processors are reduced automatically? (NEB calculation)

Post by graeme »

Could it be that one image has finished calculating the force and energy and is waiting for the others to finish before the next ionic iteration can take place?
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