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Mark Abraham

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Today

03:19 PM Gromacs Bug #1568: inconsistent/incorrect threading checks and reporting in mdrun
Erik Lindahl wrote:
> I guess it's the same old story where we provide umpteen ways to set something, and then fail ...
01:44 PM Gromacs Bug #1968: V-rescale thermostat and replica exchange broken
Roland Schulz wrote:
> Why did this not throw an exception? Or in other words why did the internal counter not overf...
12:23 PM Gromacs Bug #1968: V-rescale thermostat and replica exchange broken
Erik Lindahl wrote:
> > I don't know what you mean by "not using restarts." If the user re-starts the MD step count,...

05/23/2016

10:46 PM Gromacs Bug #1889: mdrun -cpi file presence dilemma
Yeah, preserving the immutability of an initial input is a good point. Similarly, we probably don't want to be in the...
09:50 PM Gromacs Bug #1889: mdrun -cpi file presence dilemma
Roland Schulz wrote:
> We could not break existing workflows (in the default case) and still simplify things (Erik's...
09:45 PM Gromacs Bug #1968: V-rescale thermostat and replica exchange broken
Erik Lindahl wrote:
> I'm looking through all uses (ETA 1h) and I'd suggest we merge them all into one patch (since ...
06:16 PM Gromacs Bug #1889: mdrun -cpi file presence dilemma
Erik Lindahl wrote:
> I only see two options:
>
> 1) Never allow runs with the -cpt argument if the file is miss...
06:01 PM Gromacs Bug #1777: Teach mdrun about explicit -append
Agreed. That decision might break some existing workflows, but we should apologise for past errors and focus on build...
05:57 PM Gromacs Bug #1616: configuration should check that the compiler will work with nvcc
I'll try to have a go at this
05:51 PM Gromacs Bug #1968: V-rescale thermostat and replica exchange broken
Standard replica exchange is also broken, because the restart got put into the @bMultiEx == TRUE@ branch, and belongs...

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