Re: [AMBER] CUDA version for AMBER22

From: David A Case via AMBER <>
Date: Mon, 13 Nov 2023 09:10:54 -0700

On Sun, Nov 12, 2023, Jones De Andrade via AMBER wrote:
>Thanks for the clarification, made it much easier to me to compile the
>cuda version. :)
>However, differently from Mingxuan Jiang, I did encounter 1 amber
>make[4]: Entering directory '/usr/local/chem/amber23/test/cuda'
>cd xray/480d && ./Run.480d DPFP yes
>STOP PMEMD Terminated Abnormally!
>diffing with Energy.dat
>possible FAILURE: check Energy.dat.dif

You need to look at the Energy.dat.dif file, and perhaps run the test case
by hand to learn more. You can ignore if you are not planning to use the
xray facility in pmemd.

>And 14 Ambertools failures + 1 error! :O

All of these failures are from mdgx.cuda -- do you have plans to use this
program (it would be rather rare.)?

It could be that mdgx.cuda has a problem with the most recent CUDA releases.

>(It might be ridiculous, but I'm really having hard time finding the
>errors reported at the end of the log: what can I grep to find them?)

grep for "program error" in the log file. (Safest is to use grep -i to case


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Received on Mon Nov 13 2023 - 08:30:02 PST
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