Hi All,
Klaus Liedl at the University of Innsbruck contacted me directly regarding
potential memory issues (see the forwarded email below). I've asked for a
test case to reproduce the problem, but in the meantime I also wanted to
forward this to the developer's list in case someone is already looking
into this. Anyone have any insight into this?
-Dan
---------- Forwarded message ---------
From: Roe, Daniel (NIH/NHLBI) [E] <daniel.roe.nih.gov>
Date: Thu, Mar 23, 2023 at 4:07 PM
Subject: Fw: memory leak in AMBER22
To: daniel.r.roe <daniel.r.roe.gmail.com>
------------------------------
*From:* Liedl, Klaus <
Klaus.Liedl.uibk.ac.at>
*Sent:* Thursday, March 23, 2023 6:40 AM
*To:* Roe, Daniel (NIH/NHLBI) [E] <daniel.roe.nih.gov>
*Cc:* Fernandez Quintero, Monica Lisa Ines <
Monica.Fernandez-Quintero.uibk.ac.at>; Wang, Yin <Yin.Wang.uibk.ac.at>;
fwaibl.ethz.ch <fwaibl.ethz.ch>
*Subject:* memory leak in AMBER22
Dear Dan,
since the release of AMBER22 we experiencing memory leaks,
especially when using TI/FEP and enhanced sampling techniques
(however also with classical MD).
Franz Waibl in September posted a report in the AMBER mailing list,
but got no replies (
http://archive.ambermd.org/202209/0077.html).
Do you have any idea, what we could do, whom we could contact or
how we could contribute to fixing this issue?
Thanks a lot and greetings from Innsbruck
Klaus
Univ.-Prof. DDr. Klaus R. Liedl
Head, Department of General, Inorganic and Theoretical Chemistry
Faculty of Chemistry and Pharmacy, University of Innsbruck
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Received on Thu Mar 23 2023 - 13:30:02 PDT
