[gmx-users] Possible bug in g_dielectric and g_dipoles

[Roberto Olmi]

Dear All, and in particular dear David,

running gmx dipoles in gromacs 5.1.2 on a simple model (water) working properly in 5.0.6 gives a completely wrong dipole correlation file (no exponential decay). The command uses the switch -P 2, as suggested by David in a past message.

Moreover, the patched version of g_dielectric does not give anymore the "malloc small bin error" but, also when run on a "correct" dipcorr.xvg file, it gives a wrong result (negative imaginary part of permittivity in epsw.xvg, and zero relaxation time). I have tested it both on Ubuntu Linux and in Mac Os X, and compared results obtained by 5.0.6 and 5.1.2 on the same model. 

Should I open a new bug report on redmine, or is it possible that I am missing something?

Thanks,
Roberto

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Dr. Roberto Olmi
IFAC-CNR
Via Madonna del Piano, 10
50019 Sesto Fiorentino (FI)
Tel. +39 055 522 6408