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Carsten Kutzner

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06/23/2017

01:30 PM GROMACS Revision 4fbe1650: Fixed #2206 IMD interface malfunctions
Change-Id: Ia58586a281591cefea8a382a40e92e3e30b56b75
01:19 PM GROMACS Bug #2206: IMD interface malfunctions in 2016.3
I think the issue was introduced in
commit f70784b53df80a2c0cbe816e05e26e82d86c849a
"Converted imd module to C++."...

06/22/2017

11:51 AM GROMACS Bug #2075: ICC17u1 on KNL fails ED regressiontest
I am unable to reproduce the problem. Using ICC 17 now.
Log file opened on Thu Jun 22 11:47:12 2017
Host: knl...
11:25 AM GROMACS Bug #2075: ICC17u1 on KNL fails ED regressiontest
With ICC 16.0.1 the ED tests work as expected on KNL.

06/16/2017

02:52 PM GROMACS Revision 3f1eb0a0: Fixed a consistency check in make_edi for flooding
If one sets up a flooding .edi input file with gmx make_edi,
the code should check that one does not use of the last ...

06/09/2017

12:51 AM GROMACS Revision 675bfc76: Moved essential dynamics initialization call into do_md()
- init_edsam is now called in do_md() in the same code block
where the membed and the swap code gets initialized
- ...
04:14 PM GROMACS Revision a2efd1c8: Adopt and document implementation policy for MD modules
This approach concisely expresses intent in a way that a tool/compiler
could enforce, and which provides a hint to di...

04/29/2017

01:12 PM GROMACS Revision 7557339c: Minor header file cleanup in ED, IMD and CompEL modules
- removed dependency on wallcycle.h by forward declaring gmx_wallcycle,
same with gmx_domdec_t
- merged and sorted ...

04/19/2017

04:41 PM GROMACS Revision 7f4b5b28: Remove unused forward declarations of t_commrec in two headers
Change-Id: If2121af1baf280ffdcf028d5093db113e8fede6e

03/02/2017

05:15 PM GROMACS Revision 2cda28ec: Remove unnecessary include
Change-Id: I08920182fc1644bfd23e594c23bca13ccaa59f38

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