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.
Best,
Matthew
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Received on Thu Feb 25 2021 - 08:30:03 PST
