- Registered on: 03/01/2018
- Last connection: 04/17/2019
- 09:56 AM GROMACS Revision 102447a5: Die with helpful note in case of incorrect input to editconf with -conect
- Previously editconf would give a cryptic error message
Condition: fio->xdr != nullptr
- 08:34 PM GROMACS Revision 9cc22661: fix formatting of editconf note
- Change-Id: I628fc820a176fdc4b019e5819e6fa650842024d4
- 05:49 PM GROMACS Bug #2922 (Rejected): mdrun confout puts box origin near zero
- If I run editconf to move the location of the box with e.g. -translate or -rotate flags, the box will be correspondin...
- 11:29 AM GROMACS Bug #2920 (Blocked, need info): grompp writes tpr value of nstcalcenergy different than mdp value
- If you set nstcomm > nstcalcenergy, you will get a note that nstcomm is being set to nstcalcenergy. This will be refl...
- 08:33 PM GROMACS Task #2723: Update mdrun-performance.rst to clearly express the nature of task
- Sorry I will try to get to this soon. Helpful on this front was a conversation Christian and I had with the Scientifi...
- 04:07 PM GROMACS Task #2727: Move non-analysis functions out of gmxana
- Any script that currently uses make_ndx can trivially be updated by using the -on flag on select. There is a cost to ...
- 11:10 AM GROMACS Task #2831: Bump required version numbers of infrastructure for 2020
- From a user perspective, I don't think there will be much difference between CUDA 8 or 9. CUDA 9 supports GPUs going ...
- 04:19 PM GROMACS Task #2829 (Rejected): mdrun appends when checkpoint specified by -cpi is not found
- If I invoke mdrun with all paths correctly specified:
gmx mdrun -s md.part0001.tpr -cpi md.part0001.cpt -noappend
- 06:00 PM GROMACS Task #2825: reportGpuUsage is misleading
- I agree that there is not much value add to cleverly attempting to print back to stderr how mdrun was called. In gene...
- 05:00 PM GROMACS Task #2825 (Closed): reportGpuUsage is misleading
- If I specify a gpu_id to mdrun I will get output to stderr as follows.
> Command line:
> gmx mdrun -deffnm nvt -n...
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