[Dock-fans] Dock5 scalability

Kaitlyn Hwang hwang at mcs.anl.gov
Tue Oct 25 01:45:35 PDT 2005

Has anyone tried to see how scaliable Dock5 is when it is processing
over 50,000 ligands?

I found that it takes around 3 cpu-minute to process 1 ligand
for cpus under 512.

However at 1024 cpus, the rate jumps to 12 cpu-minute to process 1

I have tried making the MPI Workunit to be 10, but this cause a
core dump.

Have anyone tried improving the mpi or explore the scalability of the


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