GROMACS development

09/22/2019

12:28 PM GROMACS Revision 85ef063c: Remove update flag again

Disables assignment of update task to different hardware and removes
user option.
Change-Id: I7780ac54f65809cbd91386...

09/19/2019

06:19 PM GROMACS Revision e63d349f: Add basic interface to run update on GPU

Added basic command line option to direct update on a GPU,
as well as adding the necessary checks.
Since now the def...

05:13 PM Regression tests suite Revision 183c01ad: Add ability to check CPU and GPU update

The test harness will now check the logfile for a run having been done
with GPU based update and will rerun it with t...

11:04 AM GROMACS Revision caf88a3a: Split up do_tpx_body functions

Will facilitate only communicating the parts of the TPR file needed on
ranks other than master.
Refs #2971
Change-I...

09/18/2019

07:48 PM GROMACS Revision 3836f527: Read TPR file body in buffer

For now only reads the buffer and uses it to write new files.
Refs #2971
Change-Id: I77a18ca50e96486d688db8b0d7acdb...

01:49 PM GROMACS Revision 62e8dbda: Fix MSVC warning

Should fix:
cl : Command line warning D9014
Change-Id: I24501ee27308df8abdbe3526d4035e74eb248286

09/17/2019

06:48 PM GROMACS Revision 281038d9: Add deprecation note for 32 bit

Refs #3080
Change-Id: I033350ce0de76f30d11c44b5a73bf9b41ae91e97

11:52 AM GROMACS Task #3079 (Closed): Restore TPI support in mdrun

11:48 AM GROMACS Bug #3081 (Closed): segmentation fault from ~LegacyMdrunOptions()

11:04 AM GROMACS Bug #3084: gmx report-methods test unstable

I checked the individual timing and saw that each test case can take more than 10 seconds for generating and reading ...