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Antechamber cannot be run in parallel in the same folder. #46

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diegoenry opened this issue Jul 13, 2018 · 1 comment
Open

Antechamber cannot be run in parallel in the same folder. #46

diegoenry opened this issue Jul 13, 2018 · 1 comment
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@diegoenry
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diegoenry commented Jul 13, 2018

I just realized that antechamber can not be executed at the concurrently at the same folder.

For each ligand it generates a number of temporary files with the same name

Quick solution could be running from a temporary folder, example here:
dbarreto@hpc-login1:~/ChemFlow_paper/Benchmark_meso$ vim LigFlow_names.bash

cd $(mktemp -d ) ; antechamber -i ${RUNDIR}/${LIGAND}.mol2 ...

@diegoenry
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Still to be fixed. the previous solution did not work, as XARGS runs "mktemp -d" at exactly the same time meaning the same foldername will be generated.

A quick fix was to create a temp folder for each ligand. anyway, this is NOT implemented in the code.

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