Optimizing Selection of RTX 40 Series GPUs: Evaluating Performance and Cost Efficiency

Hello GROMACS Users,

Does anyone know the “extent” to which the type and memory of RTX 40 series GPUs affect simulation performance? Currently, the price differences are substantial; for instance, the 4060Ti-8GB costs $450, the 4070Ti-12GB costs $800, while the 4090-24GB is priced at $1,900. I would like to know if the performance improvement justifies the price difference.

Moreover, I’m interested in determining which configuration offers optimal performance:
- Using four 4060Ti-8GB GPUs (totaling 4 x $450)
- Using two 4070Ti-12GB GPUs (totaling 2 x $800)
- Using one 4090-24GB GPU priced at $1,900

My simulations involve approximately 1 million atoms.

Thank you all in advance for your insights!

–Ra’ed