I am trying to run metadynamic simulations via gromacs 2019.6 version but it is taking a time of 10 days to execute a 10ns simulation.
Can i compile CUDA with gromacs at this stage? if, yes, what is the compatible version of CUDA with gromacs 2019.6? if i type nvidia-smi, i get this response " NVIDIA-SMI 460.39 Driver Version: 460.39 CUDA Version: 11.2 ". Are they compatible to compile and configure with gromacs 2019.6?
secondly, “gmx mdrun -v -s md.tpr -plumed plumed.dat -deffnm md -nb cpu -nsteps 5000000” typing this command , i get
“Compiled SIMD: SSE4.1, but for this host/run AVX_512 might be better (see
log).
The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.”
please guide what should i do in current scenario?