[gmx-users] Re:Problem of mdrun_d in CVS VERSION 3.3_beta_20050823

[David van der Spoel]

On Thu, 2005-08-25 at 15:21 +0800, xu yechun wrote:
> Dear David,
> 
>    Thank you very much for the answer. But the fact is that there is more 
> than 2GB memory in the computer(128 CPU, SGI Origin3800). The top 
> information show that there is about 33GB memory free. 
In that case you probably have to compile in 64 bit mode. Make an extra
gromacs installation for that as it will be slower for MD simulations.
> 
> Best regards
> Yechun Xu
> 
> 
> On Wed, 2005-08-24 at 23:37 +0800, xu yechun wrote:
> > Dear users,
> > 
> >   I installed the CVS version(3.3_beta_20050823) with double precision. 
> > When I use mdrun_d to produce the hessian matrix, the error information 
> > comes like this:
> 
> message means you need more than 2Gb memory.
> 
> > 
> > -------------------------------------------------------
> > Program mdrun_d, VERSION 3.3_beta_20050823
> > Source code file: smalloc.c, line: 113
> > 
> > Fatal error:
> > calloc for full_matrix (nelem=269091216, elsize=8, file minimize.c, line 
> > 1854)
> > -------------------------------------------------------
> 
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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