[gmx-developers] Update to compiler and library requirements for GROMACS 2021

[Eric Irrgang]

Hello Developers.

Per the developer telco, I created merge request https://gitlab.com/gromacs/gromacs/-/merge_requests/98 to bump the compiler and standard library requirements for GROMACS 2021.

A follow-up merge request ( https://gitlab.com/gromacs/gromacs/-/merge_requests/108 ) has a minimal resolution to some header `#include` sorting ugliness that accompanies !98.

The CI jobs triggered by these changes encounter various warnings from the clang static analyzer. They should all be easy to fix on `master`. Since I don't have much time to address them myself, I have described the issues for whoever can tackle them:

https://gitlab.com/gromacs/gromacs/-/issues/3498
https://gitlab.com/gromacs/gromacs/-/issues/3500
https://gitlab.com/gromacs/gromacs/-/issues/3501
https://gitlab.com/gromacs/gromacs/-/issues/3502
https://gitlab.com/gromacs/gromacs/-/issues/3503
https://gitlab.com/gromacs/gromacs/-/issues/3504

I believe I have resolved the feedback on https://gitlab.com/gromacs/gromacs/-/merge_requests/98 so I hope we can resolve these issues and https://gitlab.com/gromacs/gromacs/-/issues/3297 quickly. If you have lingering concerns about !98, please open additional follow-up issues or, for important blocking details, please push additional commits and be clear about your criteria for approving the issue.

If there are substantial questions or tasks remaining, I hope I can be forgiven for abdicating ownership of the change at this point and that someone else can keep the ball rolling.

Best,
M. Eric Irrgang

> On Apr 10, 2020, at 6:43 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
> Erik,
> 
> Our clusters run CentOS 7 and our available compilers and libraries are more than three years old. It's pretty painful :)
> 
> Luckily, the admins are receptive to an update and have a few ideas. This shouldn't be a huge deal for us.
> 
> -Justin
> 
> On 4/10/20 11:36 AM, Erik Lindahl wrote:
>> Hi Justin,
>> 
>> How outdated are they?
>> 
>> As an example, Ubuntu-18.04 should support it out-of-the-box, and that version will be close to 3 years old when GROMACS-2021 is released (and the previous LTS won't even be supported beyond April 2021).
>> 
>> I have less experience with RedHat/CentOS, because I'm not that much into OS masochism :-)
>> 
>> Cheers,
>> 
>> Erik
>> 
>> 
>> On Fri, Apr 10, 2020 at 1:06 PM Justin Lemkul <jalemkul at vt.edu> wrote:
>> 
>> 
>> On 4/9/20 4:40 AM, Paul bauer wrote:
>> > Hello GROMACS developers,
>> >
>> > we discussed some updates to the current compiler and standard library 
>> > requirements for GROMACS 2021 during the developer teleconference 
>> > yesterday that I also want to share with the broader community.
>> >
>> > Our plans are to require a C++17 standard compliant compiler starting 
>> > with GROMACS 2021, as well as a C++17 standard library.
>> > If you think that the requirements for the standard library are too 
>> > harsh for older systems, we might work around this, but would then 
>> > still prefer updating the compiler requirements only.
>> >
>> > We are aware that this might be a quite large change to the current 
>> > requirements, so please let us know your comments about this.
>> >
>> 
>> Our sysadmins keep our compilers and libraries fairly outdated, so this 
>> may be a big challenge for us. I can let them know about upcoming 
>> requirements, but I do not know if they will provide new compilers and 
>> the updated C++ library.
>> 
>> -Justin
>> 
>> -- 
>> ==================================================
>> 
>> Justin A. Lemkul, Ph.D.
>> Assistant Professor
>> Office: 301 Fralin Hall
>> Lab: 303 Engel Hall
>> 
>> Virginia Tech Department of Biochemistry
>> 340 West Campus Dr.
>> Blacksburg, VA 24061
>> 
>> jalemkul at vt.edu | (540) 231-3129
>> http://www.thelemkullab.com
>> 
>> ==================================================
>> 
>> -- 
>> Gromacs Developers mailing list
>> 
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>> 
>> -- 
>> Erik Lindahl <erik.lindahl at dbb.su.se>
>> Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm University
>> Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
>> 
> 
> 
> -- 
> ==================================================
> 
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
> Lab: 303 Engel Hall
> 
> Virginia Tech Department of Biochemistry
> 340 West Campus Dr.
> Blacksburg, VA 24061
> 
> 
> jalemkul at vt.edu
>  | (540) 231-3129
> 
> http://www.thelemkullab.com
> 
> 
> ==================================================
> 
> -- 
> Gromacs Developers mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before posting!
> 
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> 
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