Re: [AMBER] amber18 tests failures

From: David Cerutti <>
Date: Wed, 19 Feb 2020 11:02:41 -0500

I don't see "upload failed" very often. If I had to take a guess, I'd say
your GPU may be broken... but there are plenty of cases that do pass,
including standard PME-MD and many cases of standard GB-MD even though the
first failures are versions of the GB Ala3 case. The differences in the
calculated energies are quite large for cases that should be strictly
deterministic. Do you have a colleague with a GPU machine you might try
installing Amber on?

Perhaps also try an SPFP installation and see what those tests look like
(failures are expected due to floating point precision conventions, with
relative errors in the range of 1.0e-4 to 1.0e-5).

One other thing, could you perhaps re-run the test suite to see if you get
the same errors?

Is anything else running on the card when you do the tests?


On Wed, Feb 19, 2020 at 10:47 AM Antonio Bauzá Riera <>

> Dear amber community, I have installed amber18 on my computer to perform
> gpu
> accelerated MD calculations. I am using openSUSE Tumbleweed. I am running
> the
> calculations on a Geforce RTX2080ti. While running the tests after
> installation
> I have seen that some of them didn't pass, however I do not understand the
> output given. I am attaching both log and diff files, I would appreciate
> if you
> could shed some light on this.
> Thank you in advance,
> Antonio._______________________________________________
> AMBER mailing list
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Received on Wed Feb 19 2020 - 08:30:01 PST
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