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Q6 Repository -- EVB, FEP and LIE simulator.
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Qprep6 fortran error when averaging dcds to pdb #8

Closed dblahanelson closed 6 years ago

dblahanelson commented 6 years ago

Using qprep6 on triolith to average a dcd into a pdb. Log file gives error ">>>>> ERROR: invalid coordinate array size." and a long fortran error beginning:

" glibc detected /home/x_davbl/qsource/Q6/bin/Qprep6: double free or corruption (!prev): 0x00000000023077f0 ***"

It does produce an output pdb, but I can't say if it's correct or not. qprep6_error.zip

dblahanelson commented 6 years ago

I can now also confirm that the pdb produced is simply the same coordinates as the topology file; it is not an averaged structure of the dcd.

acmnpv commented 6 years ago

ok, I can reproduce it locally, seems to be an error when checking the size of the atom masks

acmnpv commented 6 years ago

Mauricio, can you check the fixed commit again? I uploaded it over the old one (sorry about that). The calculation should now reproduce results from your reference version.

Cheers!

esguerra commented 6 years ago

Hej, Looking into it. Just cloned the bugfix branch a second ago to take a look. Cheers, M.