[AMBER] MMPBSA, signal SIGSEGV failure

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Thu, 25 Feb 2021 11:11:29 -0500

Dear Amber community,

I ran a series of MMGB- and MMPBSA calculations, but one of them came back with “Program received signal SIGSEGV: Segmentation fault - invalid memory reference.” The stage of the calculation where this happened was (to the best that I can tell):

Beginning PB calculations with /gpfs/loomis/apps/avx/software/Amber/20-foss-2018b/bin/sander
  calculating complex contribution…

The GB calculation seems to have finished normally.

What could be going wrong, or how can I figure that out? I’m a bit confused why this particular calculation is having an issue, because the other calculations that finished normally were essentially the same structure, just different point mutants.


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Received on Thu Feb 25 2021 - 08:30:03 PST
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