Re: [IMP-users] Error in Conjugate Gradient Optimization

[Altair Hernández Chinchilla <>]

Thank you Ben!

Is there an option to keep running the script even if this error comes up? I mean, to discard this particular bad structure, but keep trying with further structures until the last iteration (e.g 50.000)?

Thanks,

Altair

On Wed, 4 Dec 2019 at 21:39, Ben Webb <" target="_blank">> wrote:

On 12/4/19 1:13 AM, Altair Hernández Chinchilla wrote:
> I am currently using IMP to generate several models in which I apply a
> set of 62 restraints, plus ExcludeVolume (I work with XYZR sphere
> decorators). When I try to run the script 1000 times in order to
> generate 1000 different models, it work. However, when I try to run it
> 50.000 times, it came up with an error:
...
> _IMP_kernel.ModelException: Failure in ConjugateGradients

CG will occasionally fail if your starting structure is particularly
bad. This is perfectly normal.

        Ben
--
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"It is a capital mistake to theorize before one has data."
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