Hello Tu,
We need more information to help you solve this problem. For example: what Amber version are you using? Is this an implicit or explicit solvent simulation? What is your system?
Your error message is coming from the CUDA code. These are typically related to issues with the input files. So, here are a couple of things you can try to debug your problem:
1. Run the same calculation using the serial code and check if any error messages pop up in the mdout file.
2. Run the same input files but with constant pH turned off. This will tell you if the error is related to constant pH or not.
3. If you are still clueless, repeat the two steps above using sander.
I hope this helps,
Vinícius Wilian D. Cruzeiro, PhD
Scientist II, Computational Chemistry
Architect Therapeutics
Twitter: .vwcruzeiro
________________________________
From: Hoang, Oanh Tu via AMBER <amber.ambermd.org>
Sent: Tuesday, January 2, 2024 12:09 AM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] AMBER constant pH
Hello Amber community,
I am trying to run constant pH MD with AMBER and if I have more than 12 titrateable residues in my cpin file I get the following error in the production run step:
"Error: an illegal memory access was encountered launching kernel kNLSkinTest"
Does someone has an idea how to solve this ? Thank you in advance!
Best,
Tu Hoang
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Received on Tue Jan 02 2024 - 09:00:02 PST
