I've seen this error before when using a 4 fs timestep without the correct hydrogen mass repartitioning. Can you check the parameter file to confirm that the masses were properly adjusted?
Ryan Snyder
________________________________
From: Anna Herz via AMBER <amber.ambermd.org>
Sent: Friday, August 30, 2024 10:43 AM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] Error message : "unsigned long long of length = 42Failed an illegal memory access was encountered"
Hello,
I'm running some AFE simulations using Amber22 with a hydrogen mass repartitioning factor of 3. Before the production stage, the system is previously minimised and equilibrated at each respective lambda window at 1 fs and appears to be stable.
During the production stage at 4 fs, I frequently observe the following error for some of the bound lambda windows:
"unsigned long long of length = 42Failed an illegal memory access was encountered"
I was wondering if anyone knows what this error means and what might cause it? I haven't been able to find it in any of the documentation or previous threads but I'm not sure if I've missed something.
Thank you very much!
Best wishes,
Anna
The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. Is e buidheann carthannais a th' ann an Oilthigh Dhùn Èideann, clàraichte an Alba, àireamh clàraidh SC005336.
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Received on Fri Aug 30 2024 - 08:30:02 PDT
