ADL: Can I avoid writing the output file with AutoDock Vina

Oleg Trott trott at
Fri Aug 1 15:58:27 PDT 2014


This doesn't seem plausible. The ratio of a HDD bandwidth to what Vina
docking using 64 cores would produce is about 10000:1


On Fri, Aug 1, 2014 at 8:08 AM, David M. Toth <david.toth at> wrote:
> Hi.  I am running AutoDock Vina on a 64-core system and the cores are completing the calculations and producing output files faster than my disk can write the output files, thus slowing down the process of screening lots of compounds.
> Is there a command line option to tell AutoDock Vina to NOT write the output file, or do I have to go edit the code by hand and comment out the part that writes the output file?  I can capture the tiny amount of output I need by just redirecting stdout and filtering it, thus minimizing the writes to the file system and hopefully speeding things up a lot.
> Thanks!
> Dave Toth
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Oleg Trott, Ph.D. (Columbia University)

Staff Scientist in the Olson Lab
The Scripps Research Institute

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