- Registered on: 03/12/2013
- Last connection: 01/20/2020
- 08:30 PM GROMACS Task #3253 (Resolved): Remove support for free-energy soft-core power 48
- Applied in changeset commit:7064faa9a2d967a34df366ec97b304bd79ef8b32.
- 08:25 PM GROMACS Revision 7064faa9: Removed SC RPower 48 from FEP kernel
- With RPower 48 deprecated the FEP kernel has been simplified
quite a lot.
- 04:47 PM GROMACS Revision 7cbc4181: Minor cosmetic improvements in AWH
- Remove duplicated inputrec outputs.
Clarify that user input data should be in kT.
- 12:06 PM GROMACS Task #2855: Allow compiling GROMACS without C compiler
- I agree that building TNG using ExternalProject seems to be a reasonable solution. I haven't looked into what CMake c...
- 09:51 AM GROMACS Bug #2958: Compiling master (to become 2020) using CUDA 9.0
- I agree. CUDA 9.2 is required to use gcc-7. This is worrying since CUDA 9.0 (or possibly 9.1) is the version availabl...
- 09:21 AM GROMACS Bug #3125: OpenCL on Volta and Turing borken
- No change I think. I guess we still need to blacklist NVIDIA CC 7.0 and 7.5.
- 03:17 PM GROMACS Bug #3250: Continuing (appending) from checkpoint makes energy files corrupt
- To clarity, gmx energy can open the file, but not read the data past the checkpoint append. The message is:
- 03:15 PM GROMACS Bug #3250 (Closed): Continuing (appending) from checkpoint makes energy files corrupt
- If restarting from a checkpoint energy files can no longer be opened (with 'gmx energy' or 'gmx awh').
The guilty co...
- 11:05 AM GROMACS Bug #3217: AWH with local-boltzmann gives Assertion failed in gmx::BiasState::warnForHistogramAnomalies
- I realised I'm not sure it's on step 0. It might be one of the first steps.
- 10:50 AM GROMACS Bug #3217: AWH with local-boltzmann gives Assertion failed in gmx::BiasState::warnForHistogramAnomalies
- No, I got the same error.
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