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

[Justin Lemkul]

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 How outdated are they?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 
> <mailto: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     Our sysadmins keep our compilers and libraries fairly outdated, so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 <mailto:jalemkul at vt.edu> | (540) 231-3129
>     http://www.thelemkullab.com
>
>     ==================================================
>
>     -- 
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>
> -- 
> Erik Lindahl <erik.lindahl at dbb.su.se <mailto: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

==================================================

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