SHAKE algorithm did not converge!

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liney
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SHAKE algorithm did not converge!

#1 Post by liney » Sat Jul 06, 2019 7:37 pm

I'm running meta MD calculations for liquid water over metal slab and the for larger systems the calculations always stop after one ionic step due to

Error: SHAKE algorithm did not converge!
Error too large, I have to terminate this calculation!

Can anyone give me guidance on which parameters I can change to minimize this error. Smaller less complex systems can for about 40 steps before being stopping for the same reason.

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