[gmx-users] GROMACS 2020 release candidate

[Tafelmeier, Stefanie]

Dear Paul,

I just installed the Gomacs 2020 rc1 for testing and would like to give some feedback.

As we are working partly with the flexible Williams force field, it is nessecary to use Buckingham potential.
Until now this was only possible when using group cutoff scheme.

I was excited to here, that it will be gone - as it takes ages - with the new gromacs verions and verlet should support all.
But when trying it, it says:

-------------------------------------------------------
Program:     gmx mdrun, version 2020-rc1
Source file: src/gromacs/mdlib/forcerec.cpp (line 1313)

Fatal error:
Verlet cutoff-scheme is not supported with Buckingham

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

But group cannot be used anymore.

Is there any other way to use Buckingham now?

Many thanks for your answer in advance.
Best wishes,
Steffi





-----Ursprüngliche Nachricht-----
Von: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> Im Auftrag von Paul bauer
Gesendet: Freitag, 20. Dezember 2019 15:54
An: gromacs.org_gmx-users at maillist.sys.kth.se; gmx-announce at gromacs.org
Betreff: [gmx-users] GROMACS 2020 release candidate

Hi GROMACS users,

The GROMACS 2020 release candidate is now out and available!

As before, we are making the testing versions available for you to be able to get feedback on how well things are working, and what could be improved or if there are any bugs in the code we have missed ourselves.

We really appreciate your testing of the new release with your kinds of simulation on your hardware, both for correctness and performance. This is particularly important if you are using "interesting" hardware or compilers, because we can't test all of them!

As before, please do not use this version for doing science you plan to publish - even though it should be stable now, we still want to use the last weeks to iron out any remaining issues that might show up. Similarly, please don’t use this version as a base for a project that bundles or forks GROMACS.

What new things can you expect? (See the release notes for more details.)
* Running all parts of a simulation on the GPU by offloading the update and constraint calculations
* Fitting structures into experimental density maps
* The improved Python API

There’s lots of other new things, and a few old things removed - please see the release notes for the complete list. All the content of GROMACS 2019.4 is present, apart from features that have been removed.

If all goes to plan, we hope to ship the final 2020 release in time for the New Year, but that relies on people joining in and helping us test! We hope you will consider making that contribution, so that we can continue to deliver high-quality free simulation software that will be useful to you on January 1.

You can find the code, manual, release notes, installation instructions and testsuite at the links below.

Code: ftp://ftp.gromacs.org/pub/gromacs/gromacs-2020-rc1.tar.gz
Documentation: http://manual.gromacs.org/2020-rc1/index.html
(includes install guide, user guide, reference manual) Release Notes:
http://manual.gromacs.org/2020-rc1/release-notes/index.html
Test Suite:
http://gerrit.gromacs.org/download/regressiontests-2020-rc1.tar.gz

Happy testing!

--
Paul Bauer, PhD
GROMACS Release Manager
KTH Stockholm, SciLifeLab
0046737308594

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