AMBER Archive (2006)

Subject: RE: AMBER: nmode memory problem

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Thu Aug 24 2006 - 12:57:12 CDT

Dear William,

Support for 64 bit addressing has nothing to do with the language. There is
no restriction on F77 supporting 64 bit address space. The limitation comes
from how the compiler chooses to interpret the language.

You should check the man page for your compiler and see if there is an
option related to 32 bit / 64 bit compilation. It is possible that it is
defaulting to 32 bit or the AMBER config.h file in $AMBERHOME/src/ is
setting up your compiler to do 32 bit compilation. If you can find an option
to do 64 bit compilation edit the config.h file and put in these switches on
the FFLAGS and FOPTFLAGS lines.

Then do a make clean and recompile nmode and see if this helps.

All the best
Ross

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|\oss Walker

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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of William Wei
> Sent: Thursday, August 24, 2006 10:05
> To: amber_at_scripps.edu
> Subject: Re: AMBER: nmode memory problem
>
> Dear Knut,
>
> Thank you for your information. As from my output of
> compiling, seems I am
> using F90:
> f90-1453 f90: ERROR NMODE, file-_nmode_.f, Line=51, Column=14
> The storage size needed for "X" exceeds 268,435,455 bytes,
> the maximum
> storage size available.
>
> Does F90 have the same problem?
>
> Thank you again,
> William
> ----- Original Message -----
> From: "Knut Langsestmo" <knut_at_bbri.org>
> To: <amber_at_scripps.edu>; "William Wei" <william.wei_at_utoronto.ca>
> Sent: Thursday, August 24, 2006 12:17 PM
> Subject: Re: AMBER: nmode memory problem
>
>
> > my understanding is that f77 only supports 32 bit memory
> address space,
> > which means you are limited to somewhat less than 2.7 gb.
> >
> > to change this would mean a rewrite of the nmode code, to
> take advantage
> > of dynamic memory allocation -- something there hasn't been an
> > interest in
> > doing because people are using newer methods for normal mode
> > calculation.
> >
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