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

[Machtens, Jan-Philipp]

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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