Need help installing gromacs and dependencies on clear linux

General Discussion
1

http://www.gromacs.org/Documentation_of_outdated_versions/Installation_Instructions_5.0#fast-fourier-transform-library

I’ve run into some problems compiling gromacs mainly;

  1. Updating Cmake version
  2. Installing intel mkl
  3. Installing build essentials
2

http://manual.gromacs.org/documentation/current/install-guide/index.html

Why are you reading a documentation marked as outdated?

3

The link to the updated guide takes me back to the same page. I really need help with this

4

what do you mean?
You may need some effort for Intel MKL.
But does it ever tell you to update make?
And what about missing build dependencies? What exactly are you missing

5

I don’t know how to update *Cmake to the latest version.
I can’t find a bundle for build essentials
And yes, I do need help with MKL

6

CMake is already at latest version.
I don’t understand this error message.

What ‘build essential’ do you exactly need?

7

I need cmake version 3.9.6 or higher,
After running cmake —version, it seems I have 3.18.1

Build essentials is an Ubuntu package
https://packages.ubuntu.com/xenial/build-essential

It contains references of dependencies for building packages

The fedora equivalent is Development-tools

I think the bundles system makes it redundant but I need to be sure?

8

First cmake 3.18 > cmake 3.96.

Second build-essentials is not a package. Just start building and it will tell you what dependency you don’t have then install it.

9

Thanks a lot, that’s very counter intuitive. How do I set up mkl?

10

I don’t know for MKL. I haven’t succeeded.

11

Well you can try this.

First install dnf via swupd.
Then add repos specified here Installing Intel® Performance Libraries and Intel® Distribution for...
Then use “dnf download XXX” to download the package without installing.
Next convert the rpm to cpio and extract the cpio (to install its contents)