AMBER Archive (2006)

Subject: Re: AMBER: nmode memory problem

From: William Wei (william.wei_at_utoronto.ca)
Date: Thu Aug 24 2006 - 16:05:55 CDT

Thank you, Ross. I manually changed the FLAGS. And compiled the nmode, now
it works fine. And hope this can also help the other people.

Best,
William
----- Original Message -----
From: "Ross Walker" <ross_at_rosswalker.co.uk>
To: <amber_at_scripps.edu>
Sent: Thursday, August 24, 2006 1:57 PM
Subject: RE: AMBER: nmode memory problem

> 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
>
> /\
> \/
> |\oss Walker
>
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
> > -----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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>
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