Hi Dave,
yes it makes sense to remove the lespert part... I can look into the
cleanup but I'm super busy for the next few weeks until after the ACS
meeting.
carlos
On Sun, Mar 14, 2021 at 4:25 PM David A Case <david.case.rutgers.edu> wrote:
> On Sun, Mar 14, 2021, Charo del Genio wrote:
>
> >Very alarmingly, in two
> >specific files, some rows are too long and get truncated by the
> >fortran compiler. The two files in question are wlesprm.F, in rows
> >24-26, and resp.F at row 1207.
>
> You are correct, but I'll note that nothing will change. The wlesprm
> routine can never be called: this was a part of a decades-old and
> never-finished attempt to use LES and old-style perturbation together.
> That code path is disabled, but a cleanup is still needed.
>
> (Carlos: does it make sense to deep-six the "lespert" option? I'm using
> LES
> again, so getting some code cleanup would make sense. Note that the
> original code would still be in git, just not complicating the code most
> users would see.)
>
> It looks like the variable in resp.F is never used. But it's still helpful
> to have people looking at the codes, so thanks.
>
> [Developers: does someone want to work on resp functionality? We have at
> least four codes that seem to do this, resp.F, mdgx, py_resp and
> resp_fitting.py.]
>
> >Finally, I'm attaching the three RXSGLD patches as a single file, as
> >requested. The patch can be applied from the root of the AmberTools
> >source directory, as should be clear upon inspection. If I remember
> >correctly, Xiongwu (CCed on this email) checked them and said they
> >were OK, but I will defer to him for confirmation.
>
> Thanks. I've submitted these as a merge request for AmberTools21.
> Apologies that this kind of fell through the cracks earlier: we didn't have
> a clear idea of who was actually going to do this.
>
> Thanks again for your help. As I said, let me know if you'd like to see
> the
> development version. Especially for gcc10, lots of changes have already
> been made there, but we don't yet have complete success. There seem to be
> some conflicting reports about whether turning off optimization works or
> not.
>
> ....dac
>
>
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Received on Sun Mar 14 2021 - 14:30:02 PDT
