[gmx-users] Diagonalizing matrix (g_covar)

Tsjerk Wassenaar tsjerkw at gmail.com
Sun Feb 17 14:47:36 CET 2013

Hi Seok Yun,

What are you trying to do? That corresponds to 16000 atoms. Can't you
simplify your problem? A matrix like that (2500M floats) will pose a
problem in any program.



On Sun, Feb 17, 2013 at 10:50 AM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> On Fri, Feb 15, 2013 at 11:36 PM, SeokYun123 <kimseokyun3 at gmail.com> wrote:
>> Hello!
>> I'm trying to diagonalize the matrix by using g_covar.
>> However my matrix is too large (50000x50000) so it won't diagonalize the
>> matrix.
>> Is there a different software or different command that I could try to use
>> in order to diagonalize my matrix as quickly as possible?
> Not with GROMACS. You will need more memory or to review the size of your
> problem.
> Mark
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Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Biocomputing Group
Department of Biological Sciences
2500 University Drive NW
Calgary, AB T2N 1N4

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