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fda_get_stress seems to ignore input file option -i #46

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SimonStitzinger opened this issue Mar 10, 2022 · 0 comments
Open

fda_get_stress seems to ignore input file option -i #46

SimonStitzinger opened this issue Mar 10, 2022 · 0 comments

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@SimonStitzinger
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I used gmx_fda mdrun to calculate pairwise forces between atoms (saved to out.pfa). Now I am trying to use fda_get_stress to calculate the punctual stress per atom from the pairwise forces.

When I run it with the following command: gmx_fda fda_get_stress -i out.pfa -o stress.psa, it seems like the function ignores the file given with option -i and falls back to the default. I get this error. Fatal error: Error opening file fda.pfa

When I put a file fda.pfa in my current directory, it runs as I would expect, with the output:

pfx filename = out.pfa
result filename = stress.psa
nbFrames = 1
nbParticles = 22
All done.

Curiously, it also works if I provide a second file with -diff.

I am running the (currently latest) release v2020.4-fda2.10.2.

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