[gmx-developers] Found 2 problems in gromacs 4.0.7

Ake Sandgren ake.sandgren at hpc2n.umu.se
Mon Feb 15 14:37:47 CET 2010


When building gromacs 4.0.7 with Pathscale i have found that for at
least one set of input data there is an uninitialized variable in
mdlib/clincs.c in lincs_rmsd. lincsd->rmsd_data[0] (and 1) is

The same input data will generate a second problem later in the code if
i compile gromacs with pathscale's -zerouv flag (zero initializes
uninitialized variables). In mdlib/nsgrid.c in fill_grid, cg_cm[cg][d]
is NaN in the for loop after bUse=TRUE.

Do you want input data to test with?

Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

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