[Debian Wiki] Update of "BOINC/Server/Projects/AutoDock" by SteffenMoeller

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The "BOINC/Server/Projects/AutoDock" page has been changed by SteffenMoeller:
https://wiki.debian.org/BOINC/Server/Projects/AutoDock?action=diff&rev1=66&rev2=67

Comment:
Completed description of workunit 

  
  Work can be generated as any user, but that user needs write access to the directory from which the files are eventually downloaded, i.e. $BOINC_INSTALLROOT/$BOINC_PROJECTNAME/download . When users generating the upload change, depending on how their umasks and user groups are set, this may interfer with the subdirectories created by another user.
  
+ === Setting limits for workunit compute resources ===
+ 
+ Somewhat tricky remains the estimate of resources that are required for the computation. The workunit template defines hard limits. Those are not expressed in absolute times, like seconds, but as fpops (floating point operations). That way, the effective limit for every machine will depend on its own performance as benchmarked at the start of the BOINC client:{{{
+ $ grep fpops autodockvina_wu_template.xml
+         <rsc_fpops_est>1e11</rsc_fpops_est>
+         <rsc_fpops_bound>1e12</rsc_fpops_bound>
+ }}}
+ "est" stands for "estimated", which is the reference for the blue bar proceeding over time in the BOINC manager. The "bound" value is the upper limit. These default values are fine for regular ligands and well-defined binding pockets, but even the speedy AutoDock Vina may need longer when the task is less constrained.  With e.g. 3136 MIPS for floating points reported by the BOINC benchmarks, by deviding the two numbers one derives the effective compute time estimatd/allowed:{{{
+ $ bc
+ 10^11/3136/10^6
+ 31
+ }}}
+ That is half a minute as the estimate and 10 half minutes as a max. Aiming at, e.g. 30 minutes with a 1 day max, we would do {{{
+ $ bc
+ 30*60*3136*10^6
+ 5644800000000
+ 24*60*60*3136*10^6
+ 270950400000000
+ }}}
+ Perform those changes to the workunit template in $BOINC_INSTALLROOT/$BOINC_PROJECTNAME/templates/autodockvina_wu_template.xml directly.
+ 
+ 
  == Result Collection ==
  
  {{attachment:Figure_BOINC_Wiki_Dataflow.png}}