GROMACS development

06/20/2019

12:53 PM GROMACS Task #2983: better suited data-types for bonded GPU kernels

Since I'm far from an expert at GPU programming (I just try to learn as I go along) I'm afraid I can't say what alter...

06/18/2019

09:33 PM GROMACS Task #2983: better suited data-types for bonded GPU kernels

I'll be happy to try to help with this as well, but I must admit I don't know how to prefetch the data in a suitable ...

05/23/2019

04:36 PM GROMACS Bug #2958: Compiling master (to become 2020) using CUDA 9.0

With CUDA-9.2 I can compile with gcc-7, but not gcc-6 (I haven't tested gcc-5).

04:26 PM GROMACS Bug #2958 (New): Compiling master (to become 2020) using CUDA 9.0

When compiling master with CUDA 9.0 (gcc-5 or gcc-6) I get the following type of errors:
/usr/lib/gcc/x86_64-linux...

05/21/2019

02:44 PM GROMACS Task #2818: bonded GPU kernel fusion

I'm assigning this to myself for now. Hopefully I can do this, but will probably need some advice along the way.
S...

12/14/2018

02:30 PM GROMACS Bug #2800 (Resolved): gmx analyze cannot use lmfit

Applied in changeset commit:07ea0377472ffc18c16fbd3dbc38c7cb1f63c484.

02:23 PM GROMACS Revision 07ea0377: Set HAVE_LMFIT properly

The HAVE_LMFIT was only set in the local scope.
Fixes #2800
Change-Id: I34bd3dc1896526c09c6808c7020d3a492c4c8f31

12/11/2018

04:10 PM GROMACS Bug #2800 (Closed): gmx analyze cannot use lmfit

When using the -fitfn option of gmx analyze I get:
Fatal error:
This build of GROMACS was not configured with sup...

11/29/2018

10:36 AM GROMACS Revision 707a94f6: Make pull with COM from previous step work with MPI

There was no communication between the ranks, which caused
crashes with MPI and tMPI. This fixes that.
Minor clean-up...

11/23/2018

05:14 PM GROMACS Bug #2769: mdrun freezes when running too many threads

The commit that fixes this (Gerrit commit 8746) does not fix #2776. I'm looking into if there's any relationship to t...