CUDA error #9

User discussions
1

GROMACS version: 2024.1
GROMACS modification: No

I am experiencing a strange error with CUDA when running protein ligand simulations in Gromacs and utilizing the NVIDIA architecture. When running NPT minimization I get the error:

"Assertion failed:

Condition: stat == cudaSuccess

GPU kernel (XbufferOps) failed to launch: CUDA error #9

(cudaErrorInvalidConfiguration): invalid configuration argument."

I have run several different types of ligands through my process successfully and this error only appears for some molecular constructions. The only commonality between the molecules that generate this error is their “flatness.” As a test I ran Benzene through the simulation and was able to reproduce the error, whereas tetramethylbutane would not (indicating some geometric limitation).

I could not find a Gromacs specific example of this error, but every reference to this error was in relation to dimensions of memory allocation to the GPU. Which makes sense given the dimensional expression of the error in Gromacs, but I am struggling to find a solution.

If anyone has any ideas or if they have run into a similar issue before please let me know.

Best,
Dexter

2

I I have encountered the same problem as you, my gromacs version is 2024.2.
My original command line was gmx mdrun - deffnm nvt, and I encountered the same error as you. I changed the command line to use gmx mdrun -deffnm nvt -pme gpu -nb gpu -bounded gpu to run normally.
But I don’t know why such modifications are effective.