Haddock2.4 on multiprocessors?

HADDOCK
1

Hello there,
Is it possible to run haddock2.4 on multiprocessors? using mpi perhaps? I have it running locally on my PC but it only uses 1 CPU.
Best,
Mohammad

2

Of course!

Check the online tutorial for a local installation of haddock2.4:

3

I set NUMJOB=4, but still, I get a single cpu running on my PC.

I guess I would need slurm or torque
? or can I just “set NUMJOB=4” in the configuration file, and when I run the command “haddock2.4” it would execute the code on 4 CPUs?

4

You will need to reconfigure haddock it you change those parameters

Also make sure to check/change the concat option to 1.

And you can edit the run.cns file and check the value for cpunumber_1 (this is what is configured when you perform the installation).

5

changing the cpunumber_1 worked!

not sure what you mean by “Also make sure to check/change the concat option to 1.” where should I do it?

6

and bit down the page:

To define the number of concatenated models edit Haddock/Main/QueueSubmit_concat.py located in the haddock2.4 installation directory and change the values as required:

jobconcat["0"] = 5
jobconcat["1"] = 1
jobconcat["2"] = 1

If running on local system, change all values to 1.

7

Thanks. I will try it out.