Re: [AMBER] Error running small molecule simulation: "RESTARTED DUE TO LINMIN FAILURE" and "an illegal memory access was encountered launching kernel kClearForces" erros

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From: David A Case <david.case.rutgers.edu>
Date: Thu, 15 Oct 2020 09:43:25 -0400

On Thu, Oct 15, 2020, Állan Ferrari wrote:
>
>I did try to generate a mdcrd file for the minimization by adding *nptx = 1*
>(and other numbers) at the mdin file and *-x min-1.mdcrd* to the command
>line.

Thanks for the files. Minimizations do not create trajectories, as I
guess you now know. I think you just have to adjust the number of steps
(maxcyc) so that the job stops before the segfault.

...dac

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Received on Thu Oct 15 2020 - 07:00:02 PDT