RE: [AMBER-Developers] solution (!?!) to the pme_setup problem?

From: Ross Walker <ross.rosswalker.co.uk>
Date: Wed, 10 Mar 2010 09:37:29 -0800

Hi Dave,

You beat me to it. I was about to suggest the same change and was iterating
through what is used in the subroutine to see what is needed in the 'only'
statement.

It looks good to me. Although I was also looking to add the only flags to
all the 'use prmtop_dat_mod' in the pme_setup.fpp file but that takes a
while to find things. If your simple fix works then we might as well just
update those lines for the moment.

All the best
Ross

> -----Original Message-----
> From: amber-developers-bounces.ambermd.org [mailto:amber-developers-
> bounces.ambermd.org] On Behalf Of case
> Sent: Wednesday, March 10, 2010 9:24 AM
> To: amber-developers.ambermd.org
> Subject: [AMBER-Developers] solution (!?!) to the pme_setup problem?
>
> Some more recent data:
>
> 1. The symptom (for me) does not occur with ifort 11.1 (064) but does
> happen with ifort 11.1 (069). Confirmation or refutation by others
> would
> be helpful here, since when switching compilers all the time it's easy
> to
> make some mistake.
>
> 2. The following simple patch seems effective:
>
> casegroup% git diff pme_setup.fpp
> diff --git a/src/pmemd/src/pme_setup.fpp b/src/pmemd/src/pme_setup.fpp
> index 09dff4b..7859fb7 100644
> --- a/src/pmemd/src/pme_setup.fpp
> +++ b/src/pmemd/src/pme_setup.fpp
> .@ -403,8 +403,8 @@ end subroutine get_ee_func
>
> subroutine vdw_correct_setup
>
> - use pme_force_mod
> - use prmtop_dat_mod
> + use pme_force_mod, only : gbl_nvdwcls
> + use prmtop_dat_mod, only : natom, atm_iac
>
> implicit none
>
>
> Note that these modules are pretty big, and the conservative approach
> of only
> importing what you need minimizes exposures to compiler idiosyncracies,
> and to
> typos (where you accidentally type in a name that you don't want, but
> which
> exists among the hundreds of variables in the modules).
>
> In general, the use of "only" is a Good Thing (tm), somewhat like
> implicit
> none, especially when one is only using a tiny subset of the module
> variables.
>
> I am still testing the above change, but it looks pretty safe, and so
> will
> probably add it to CVS after giving it a stress test. But others can
> manually make the change and see if it works for them.
>
> ....dac
>
>
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Received on Wed Mar 10 2010 - 10:00:03 PST
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