On Wed, Mar 11, 2026, PUJAN AJMERA wrote:
>
>I wanted to report this issue for Hopper cards as well. I tried running
>pmemd.cuda on an H100, and the default (SPFP) code fails with the same
>error of illegal memory access. However, when I run the DPFP version of
>pmemd.cuda, it runs without fail. Have there been any updates/patches to
>pmemd24 since the last response? I tried running update_amber and there
>were no new additions, Also, I ran make test.cuda.serial, and it ran
>without any errors (besides ones it said can be ignored).
I'm not sure what you mean by "updates since the last response". You should
go to pmemd24_src and type "./update_pmemd --help" (not update_amber). Make
sure you have update.1 installed.
However, if you ran 'make test.serial.cuda' successfully, it sounds like
you probably have the proper updates. By default, the test suite just uses
DPFP. Try going to your pmemd24/test folder and typing 'make
test.cuda.serial.SPFP' (if you have not already done this.) That will help
see if the SPFP failures you see are generic, or are specific to your
particular system.
Beyond this, others on the list who have access to H100 systems will need to
chime in. (I don't have such access).
...good luck....dac
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Received on Wed Mar 11 2026 - 14:30:02 PDT
