Which version of gromacs to install?

I am going to give it another try to install gromacs.
Noticed from other threads that its better to install it natively. Not too sure what this means but im guessing it is without ubuntu? And that means using CMake instead? Do correct me if ive mized up here :)

I also noticed that the documentation for different gromacs versions are slightly different, some are clearer instructions than others. Does anyone have experience with which version would be easiest to follow and is still a reliable/functional version?

One last question, will installing CUDA into my windows 10 laptop turn it into a GPU kind of system? If im not mistaken, CUDA toolkit can transform a CPU into a GPU?

Thanks a lot!


As my graphics card is Intel, CUDA will not work on it but i read that OpenCL does something similar.
However, im not sure where to find the correct link to download OpenCL. Can anyone link me to it?

Is this the correct one to download?

Currently installing gcc as well, through this tutorial: https://www.guru99.com/c-gcc-install.html

GPU and CPU refer types of processor hardware, you can’t transform one into the other.

GPU = graphical processing unit, and is found on the high performance graphics cards, such as provided by NVIDIA and AMD.
CPU = central processing unit, this is the brains of the computer, such as the chips provided by Intel and AMD.

Cannot help you with installation of GROMACS on Windows, though it is not as easy as doing so on a Linux OS machine. There are topics on this forum, but most you will find on the old emailing list. Do a search and you will be able to find some advice from those that have installed on Windows.

Oh i see! May i ask, what is the function of OpenCL in gromacs on a CPU? I noticed that my laptop on intel also has a GPU section on the task manager performance tab

Your laptop obviously has a graphics card that includes a GPU.

Kind of confused here… i thought nvidia cards have gpu function but for intel, theyre all cpu?

Many manufacturers make many different things. Can’t list them all for everything. Main thing is that a CPU and GPU are two different beasts. All computers will have CPU(s), not all will have GPU(s).

Intel does make graphics cards that include GPUs. https://www.tomshardware.com/news/intel-xe-graphics-all-we-know

ah yes i think my graphics card might be a gpu after all. It is Intel HD Graphics 520.

Is OpenCL the only way to maximize performance on this?