Hello Developer of DS, Greetings!

Myself Changdev Gadhe.

I am working on the VS of compounds against target of interest. First, I perform VS using libdock and then working on the BE calculations on the docked poses. However, I observed strange problem with DS 2020 as well as DS 2021.

for the BE calculation, following were my details. I have 800 poses of ligands.

in situ ligand minimization = True, Ligand conformational entropy=True, Implicit solvent model=Distance-dependent dielectric, Parallel processing=True, Batch size=25, Processess=32. In my server 32 cores available and wanted to use all to accelerate calculations.

However, when I monitor the job server connected by putty, the top command shows level of resourse used for this job.

step 1/3 in BE calculation is normal and used the max 32 CPU for calculations, however, when it come to 2/3 BE steps, calculations becomes super slower, for this step it tooks more than 24 hrs. When I checked with top command, it shows 2/3 step uses only 1 CPU instead 32 CPU.

So, here is my direct question that how can I optimize the DS for 2/3 step to use all 32 available CPU in my server?

I'm facing this problem since 3 months, and contacted with the local Korean vendor (Insilico Inc). They checked all the hardware and software multiple times, also we brought new windows PC station according to suggestions for DS2021, but nothing works out.

Please let me know the answer how to manipulate the 2/3 step in BE calculation to use maximum 32 CPU? I have attached with the snapshot taken to show the progress of step 2/3 and resource level usage at server.

Looking forward to hearing from you.

Regards,

Changdev