[gmx-developers] Update to compiler and library requirements for GROMACS 2021
jalemkul at vt.edu
Fri Apr 10 17:43:51 CEST 2020
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.
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 How outdated are they?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 :-)
> 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
> > 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
> > 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 Our sysadmins keep our compilers and libraries fairly outdated, so
> 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
> the updated C++ library.
> 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
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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
> Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
Justin A. Lemkul, Ph.D.
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
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