[gmx-users] segmentation fault in g_anaeig
InonShar at post.TAU.ac.IL
Sun Aug 3 14:57:32 CEST 2008
I am preforming a normal mode analysis (NMA) in Pentane, using the following command sequence (all functions ending in *_d are so named because they were compiled in double-precision into a directory where the single precision-functions already existed):
grompp_d em.mdp ;energy minimization
grompp_d nm.mdp ;write Hessian matrix
when running this last command I got:
trn version: GMX_trn_file (double precision)
Read mass weighted average/minimum structure with 5 atoms from eigenvec.trr
Why do I get a segmentation fault (segfault)?
Could it be because the energy minimization only reached a maximal force of 1E-02 kJ / mole nm instead of the recommended 1E-05? Or is it some more serious problem?
I looked at the eigenfreq.xvg and saw 2 zero frequencies, and 4 more which are nearly zero.
I've already issued "make distclean" before the re-compilation in double-precision (see my http://www.gromacs.org/pipermail/gmx-users/2008-August/035535.html)
Also, I viewed the eigenvec.tpr file and, indeed, the coordinates are in double-precision format (i.e., five significant digits to the right of the decimal point are non-zero).
Any and all assistance would be greatly appreciated.
Enjoy your weekend,
×× ×× ×©×¨×× ×
Please consider your environmental responsibility before printing this e-mail.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users