cuFFT R2C execution failure - GROMACS 2024.3

GROMACS version: 2024.3
GROMACS modification: No

Hi,

I compiled the new GROMACS 2024.3 version with CUDA on Arch Linux (by modifying the version downloaded in the current PKGBUILD from the aur package).
When I try to run simulations on my RTX 4050, I get the following error:

Command line:
  gmx mdrun -deffnm md -bonded gpu -nb gpu -pme gpu

-------------------------------------------------------
Program:     gmx mdrun, version 2024.3-dev
Source file: src/gromacs/fft/gpu_3dfft_cufft.cu (line 66)

Fatal error:
cuFFT R2C execution failure (error code 6)

I have cuda 12.5.0-1 installed, so I assume the version is not too old (as discussed here).

Hi,

Thanks for reporting this. Would you be able to test if you get the same error in 2024.2 and 2024?

Hi,

before that I compiled 2024.2 and got a different error when using the GPU, which was discussed in an earlier topic, with the recommendation to wait for 2024.3.

I now also just compiled 2024.1 instead and receive the same error as for 2024.2:

Command line:
  gmx mdrun -deffnm md -nb gpu -pme gpu -bonded gpu

/usr/lib/gcc/x86_64-pc-linux-gnu/13.3.0/include/c++/bits/unique_ptr.h:453: typename std::add_lvalue_reference<_Tp>::type std::unique_ptr<_Tp, _Dp>::operator*() const [with _Tp = DeviceStream; _Dp = std::default_delete<DeviceStream>; typename std::add_lvalue_reference<_Tp>::type = DeviceStream&]: Assertion 'get() != pointer()' failed.
Aborted (core dumped)