AMBER Archive (2002)

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

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Fri Sep 06 2002 - 17:01:27 CDT

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.

Scott Brozell, Ph.D. | e-mail: sbrozell_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-8754
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/~sbrozell

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

>
> Dear amber users
> I am trying to install amber7 on a linux box with red hat 7.3. I
> followed the instructions on INSTALL file and I used the Machine.g77
> machine file. The compilation was ok, but doing the benchmarks I got an
> error message about sizes of pair list. Reading the manual one can see
> that if the compilation is done using DMEM-ALLOC flag the limits in
> sizes.h are ignored. So, I tried to compile including that machine flag
> but I got another error message when it try to compile sander.f, something
> about trajen routine can not be compiled.
> Does anybody has experience on how to compile amber7 in order to
> ignore the limits of sizes.h and could give some hints on how to do this?
> Thank you in advance.
>
> ________________________________________________________________________________
> Ramon Kleber da Rocha, MSc. VOICE +55-31-3499-5765
> e-mail rkrocha_at_dedalus.lcc.ufmg.br FAX +55-31-3499-5700
>