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- Registered on: 12/11/2015
- Last connection: 08/16/2019
- 01:40 PM GROMACS Bug #3060 (Closed): Internal parameter storage for IMDModules causes segfault for thread and real MPI
- I am getting seg-faults for multi-gpu runs after pulling the master branch, and have isolated the problem to this com...
- 12:12 PM GROMACS Task #2938: Decouple building the force providers from the force calculations
- Solved by https://gerrit.gromacs.org/c/gromacs/+/11677/
"Provide callbacks/notifications for MDModules"
- 12:11 PM GROMACS Task #2938 (Closed): Decouple building the force providers from the force calculations
- 08:48 AM GROMACS Task #2281: Represent data on regularly spaced N-dimensional grids.
- Ongoing mdspan development has moved to
- 11:04 AM GROMACS Bug #3039 (Closed): check-source fails with python 3.6 if locale is not set to en_US.UTF-8 or similar
- Running the check-source target fails, due to failure of running the following command
- 02:41 PM GROMACS Wiki edit: June_24_2019 (#1)
- 06:14 PM GROMACS Task #2945 (New): Give MdModules access to simulation resources (e.g. atom selection manager or communication infrastructure)
- MdModules depend on resources that are not yet available when they are build.
The goal of this task is to build an...
- 01:00 PM GROMACS Task #2938 (Closed): Decouple building the force providers from the force calculations
- In the current design, the force provider intialization does not provide information and cr and mdatoms are only pass...
- 09:23 AM GROMACS Feature #1877 (Closed): Support reading 3d-grid data from cryo-electron microscopy tomography and X-ray crystallography
- 03:59 PM GROMACS Bug #2925: BasicVector addition operator yields unexpected result when adding scalar
- Roland Schulz wrote:
> I think the reason is:
> * BasicVector gets converted to RawArray which is really just Val...
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