AMBER Archive (2002)

Subject: Re: compiling amber on a linux box using DMEM-ALLOC

From: John Bushnell (bushnell_at_chem.ucsb.edu)
Date: Fri Sep 06 2002 - 18:43:12 CDT

You can download the unsupported noncommercial Intel Fortran
compiler for free. It makes very fast binaries, and can
take advantage of the SSE2 instruction set on P4's. This
can be a huge gain. Also works fine on Athlons. I recommend
anyone compiling Fortran on Linux to use it.

       - John

On Fri, 6 Sep 2002, ramon kleber da rocha wrote:

> On Fri, 6 Sep 2002, Scott Brozell wrote:
>
> > Hello,
> >
> > MEM_ALLOC requires the dynamic memory allocation methods of
> > Fortran 90. Hence, it is not compatible with g77.
> > Either the Intel or Portland Group fortran 90 compilers
> > for Linux will support MEM_ALLOC.
> > Alternatively, it is straightforward to modify
> > sander/sizes.h
> > usually
> > parameter (MAXPR=8400000)
> > is big enough.
>
> Dear Scott,
> Thank you for your reply. I am looking for a compiler that support
> memory allocation methods in order to install amber7. Do you know if any
> linux distribution provide that compiler? Besides, I have changed MAXPR to
> 10800000, but I got another error message when I try to run the benchmark
> for rt_polymerase. Thats the message:
>
> Real Memory requirement of: 9740309 exceeds MAXREA of 4000000
>
> Hollerith Memory requirement of: 889171 exceeds MAXHOL of 800000
>
> Static Integer Memory requirement of:10397638 exceeds MAXINT of
> 4000000
>
> Max Nonbonded Pairs:10800000
>
>
> Do you know something about that?
> Best regards,
>
>
> ________________________________________________________________________________
> Ramon Kleber da Rocha, MSc. VOICE +55-31-3499-5765
> e-mail rkrocha_at_dedalus.lcc.ufmg.br FAX +55-31-3499-5700
>
> Laboratorio de QSAR e Modelagem Molecular
> Nucleo de Estudos em Quimica Medicinal - NEQUIM - http://www.qui.ufmg.br/~nequim
> Departamento de Quimica - Universidade Federal de Minas Gerais - (DQ/ICEx/UFMG)
> ---
> The World is my Fatherland, Science is my Religion. Christiaan Huygens 1629-1695
> ________________________________________________________________________________
>