Re: [AMBER-Developers] Current git build tree broken by RISM.

From: Tyler Luchko <tluchko.rutgers.edu>
Date: Sat, 21 Jul 2012 02:20:04 -0400

Sorry. I didn't realize pointers in namelists is a Fortran 2003 feature and not widely supported. I've fixed it and tested on gfortan 4.4.7

Tyler

On 2012-07-21, at 1:36 AM, Ross Walker wrote:

> As of 07/20/2012 - 10:32pm PDT.
>
> ./configure gnu
>
> gnu 4.4.6-4 (RHEL 6)
>
>
>
> amber_rism_interface.F90:1969.14:
>
> closure, closureOrder,&
> 1
> Error: NAMELIST attribute conflicts with POINTER attribute in 'closure' at
> (1)
> amber_rism_interface.F90:2027.25:
>
> read(mdin_unit,nml=rism)
> 1
> Error: Symbol 'rism' at (1) must be a NAMELIST group name
> make[3]: *** [amber_rism_interface.NAB.o] Error 1
> make[3]: Leaving directory
> `/server-home/rcw/cvs_checkouts/amber.git/amber/AmberTools/src/rism'
> make[2]: *** [../rism/amber_rism_interface.NAB.o] Error 2
> make[2]: Leaving directory
> `/server-home/rcw/cvs_checkouts/amber.git/amber/AmberTools/src/sff'
> make[1]: *** [serial] Error 2
> make[1]: Leaving directory
> `/server-home/rcw/cvs_checkouts/amber.git/amber/AmberTools/src'
> make: *** [install] Error 2
>
> I tried to figure this out but 'closure' is a pointer to a bunch of
> character arrays from what I can tell and it is a little difficult to figure
> out what is expected to be read from the namelist. I am not sure Fortran 95
> permits the use of pointers in namelists. This probably needs to be read
> into an allocatable array and then copied over to the pointer array
> manually.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | NVIDIA Fellow |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
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________________________________________________________________
Tyler Luchko
Postdoctoral Associate
Case Group
BioMaPS Institute
Rutgers University
Piscataway, New Jersey
tluchko.rutgers.edu
848-445-5239









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Received on Fri Jul 20 2012 - 23:30:02 PDT
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