GROMACS development

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...

11/20/2018

10:26 AM GROMACS Bug #2769: mdrun freezes when running too many threads

This is the stack trace:
#0 tMPI_Event_wait (ev=0x7a5330) at /home/magnusl/gromacs/src/external/thread_mpi/src/even...

10:19 AM GROMACS Bug #2769: mdrun freezes when running too many threads

I can reproduce it on my desktop machine when running with "-pme cpu -nb cpu -bonded cpu". The machine on which I fir...

11/19/2018

08:31 PM GROMACS Bug #2769: mdrun freezes when running too many threads

Yes, it's thread-MPI. Hopefully the tpr is attached this time.

07:24 PM GROMACS Bug #2769 (Closed): mdrun freezes when running too many threads

When this tpr on a machine with 4 physical cores (8 virtual threads) it hangs if running too many threads.
gmx mdrun...

10/30/2018

02:06 PM GROMACS Feature #2667: Suggested steps for calculating entropy in solution and binding

This feature request is not about the restored code (that was a separate issue). At least a reference to that publica...