# Unusal barostat instability when using rocm-heffte that is not present when using vkfft

**URL:** <https://gromacs.bioexcel.eu/t/unusal-barostat-instability-when-using-rocm-heffte-that-is-not-present-when-using-vkfft/13045>\
**Category:** User discussions\
**Tags:** mdrun-crash\
**Created:** [December 16, 2025, 4:31pm UTC](https://gromacs.bioexcel.eu/t/unusal-barostat-instability-when-using-rocm-heffte-that-is-not-present-when-using-vkfft/13045 "2025-12-16T16:31:22Z")\
**Posts on this page:** 2\
**Page:** 1

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**Author:** ![mick](https://avatars.discourse-cdn.com/v4/letter/m/f04885/32.png) [@mick](https://gromacs.bioexcel.eu/u/mick)\
**Post date:** [December 16, 2025, 4:31pm UTC](https://gromacs.bioexcel.eu/t/unusal-barostat-instability-when-using-rocm-heffte-that-is-not-present-when-using-vkfft/13045/1 "2025-12-16T16:31:23Z")

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GROMACS version: 2025.4  
GROMACS modification: Yes: AdaptiveCPP 25.04 w/HeFFTe MPICH 3.1.32, rocm/6.4.2 & LLVM19

Hello folks,

I have been trying to run a fairly large (12M atom) system with anisotopic pressure coupling (using berendsen for the relaxation, for historical reasons) and v-rescale for the thermostat. When I run the system on 1 or 2 nodes using 8 ranks per node and 8 gpus (gfx90a’s) with my 2025.4 build based on VkFFT (with ACPP25.04) the system runs fine, but a bit slow.

In an effort to scale to a few more nodes to squeak out a bit more performance with multi-gpu PME, I made a new build of gromacs 2025.4, this time with the rocm + HeFFTe; however, as soon as I start my simulation, I run into warnings about box skewing followed by an eventual crash (typically after 2 or 3 steps) complaining about the non-bonded energies being infinite (they aren’t, from what I can tell it looks like it is a bonded term that is doing it).

Has anyone else run into issues with rocm-Heffte having barostat/energy issues? I can share the tpr and mdp files if that is helpful.

Thanks for any help or ideas of where I could start looking to hunt down what is going on.

-Mick

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**Author:** ![al42and](https://dub1.discourse-cdn.com/flex017/user_avatar/gromacs.bioexcel.eu/al42and/32/1393_2.png) [@al42and](https://gromacs.bioexcel.eu/u/al42and)\
**Post date:** [December 16, 2025, 5:05pm UTC](https://gromacs.bioexcel.eu/t/unusal-barostat-instability-when-using-rocm-heffte-that-is-not-present-when-using-vkfft/13045/2 "2025-12-16T17:05:30Z")

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Hi!

Which heFFTe version are you using? Have you ran its tests?

Can you try running after `export GMX_HEFFTE_USE_GPU_AWARE=0` – bad for performance, but could help with tracking down the issue.

> [@mick](#):
>
> with ACPP25.04

Just checking, did you mean 25.02?