GROMACS version: lastest
GROMACS modification: No
Hello !
I have a PC with Risen 5 3600X CPU (6 core/6 threads) and an RTX 4070 as GPU.
I installed GROMACS on Ubuntu with WSL2.
I have terrible performance with gpu on MDRUN.
I suppose there is an error in the compilation of GROMACS because during mdrun I see
6OpenMP Threads
but just 1 MPI threads
I think that the problem may be the only one MPI thread.
So I should re-install grimaces with these options :
DGMX_THREAD_MPI=ON , -DGMX_GPU=CUDA
And launch my simulation with :
mdrun -ntmpi 6 -nb gpu
Is it correct ?
Any other advice to boost performance ?
Hi Matthew,
take a look at
https://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html
This page gives many tips for better simulation performance.
Best,
Carsten
Ok.
I solved as I said.
Reinstalling GROMACS in the correct manner now the performance is 10x faster than before.