cuFFT R2C execution failure - GROMACS 2024.3

User discussions
1

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).

2

Hi,

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

3

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)