Hi vedran,
thank you very much!
I recompiled with the newest PKGBUILD (with DGMX_GPU=CUDA on) and everything finishes without errors.
Now, I can run all gmx commands just fine as long as I run completely on CPUs.
But as soon as I try using the RTX GPU, I get an error:
Command line:
gmx mdrun -deffnm nvt -nb gpu -bonded gpu -pme gpu -update auto
1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged and most bonded interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 12 OpenMP threads
/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)
I guess this has nothing to do with the compilation of GROMACS, but rather some configuration of the GPU itself on my Arch setup?