ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://autodock.scripps.edu
GNU General Public License v2.0
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Error while performing autodock #140

Closed PabloIriso closed 3 years ago

PabloIriso commented 3 years ago

After running autodock4 in autodocktools I'm getting this in my .dlf file.

BEGINNING GENETIC ALGORITHM DOCKING 1 of 10 Run: 1 Seed: 1234900043 807448529 [ Run 1 of 10 GA/GALS ] NOTE: All energies are equal in population; re-initializing. (Try Number 1) NOTE: All energies are equal in population; re-initializing. (Try Number 2) NOTE: All energies are equal in population; re-initializing. (Try Number 3) NOTE: All energies are equal in population; re-initializing. (Try Number 4) NOTE: All energies are equal in population; re-initializing. (Try Number 5) NOTE: All energies are equal in population; re-initializing. (Try Number 6) NOTE: All energies are equal in population; re-initializing. (Try Number 7) NOTE: All energies are equal in population; re-initializing. (Try Number 8)

What can I do to solve this?

I'm getting the same error for different ligands.

Found this:

http://autodock.scripps.edu/faqs-help/how-to/fixing-all-energies-are-equal-in-population-re-initializing-message

However, I have no call_glss.cc file inside my autodock repositories

diogomart commented 3 years ago

That message is specific to autodock4, which is not autodock-gpu. They are different programs that use the same scoring function.

I recommend to use autodock-gpu instead of autodock4, or even vina which now supports the autodock4 scoring function.

diogomart commented 3 years ago

Closing, feel free to re-open if needed.

PabloIriso commented 3 years ago

Thanks Diego