[gmx-users] gmx covar (Version 5.x) segfaults with covariance matrices bigger than 1500x1500

[Mark Abraham]

Hi,

IIRC some minor bugs were fixed, but a regression like that should be dealt
with... please file at http://redmine.gromacs.org.

Mark

On Thu, Nov 6, 2014 at 12:00 PM, Machtens, Jan-Philipp <
j.machtens at fz-juelich.de> wrote:

> Dear all,
> I observed that g_covar in Gromacs 5.0.2 segfaults at the diagonalization
> step, if the group for the covariance analysis is bigger than 500 atoms,
> i.e. if the covariance matrix is bigger than 1500x1500.
> In my hands, this problem does not arise with g_covar 4.6.x. The results
> obtained from g_covar (version 5.x) on groups <= 500 atoms that I obtained
> were the same os those from version 4.6.x and also verified manually.
> Memory is not the problem here. The problem is independent on single/double
> precision.
>
> Before posting this on redmine.gromacs I first want to check whether
> someone here has made a contradicting experience which would argue against
> a possible bug introduced in 5.0.2?
> Thanks.
> Cheers,
> Jan-Philipp Machtens
>
>
>
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