Re: [AMBER] Fwd: AmberTools 12 pbsa: missing newline character in OpenDX output (patched gen_dx_file.F90 attached)

From: Jan-Philip Gehrcke <jgehrcke.googlemail.com>
Date: Tue, 10 Jul 2012 09:20:21 +0200

On 07/09/2012 10:04 PM, Jason Swails wrote:
> On Mon, Jul 9, 2012 at 2:57 PM, Jan-Philip Gehrcke
> <jgehrcke.googlemail.com>wrote:

>>
>> 1) Shouldn't there be a central automatic 'newunit management' system in
>> PBSA for preventing I/O collisions? Especially for large projects, the idea
>> of relying on hard-coded numbers like `phifilenum=64` in pb_force.F90 seems
>> to be risky. Are there plans for using the Fortran 2008 `newunit` feature,
>> which automatically selects a unit number that does not interfere with
>> other units in use?
>>
>
> We try to stay away from the 'bleeding edge' of the Fortran standard if
> possible since it will severely limit portability across different
> compilers and compiler versions (and HPCs are notoriously averse to
> frequent updates, for good reason). There are convenient enough
> workarounds to the 'newunit' intrinsic such that it's not worth ending
> support for older compilers just to use that feature.
>

Jason, that sounds reasonable. Nevertheless, I have not seen an
automatic management of unit numbers in pbsa. I assume someone has a
good overview over the manually assigned numbers :-)

> Thanks!
> Jason
>



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Received on Tue Jul 10 2012 - 00:30:02 PDT
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