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Tsjerk / Backward

Mapping from Coarse Grain Models to Atomistic (and Back)
GNU General Public License v2.0
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MPI run on initram.sh #9

Closed lucypham951 closed 3 years ago

lucypham951 commented 3 years ago

I think the logic was off: (initram.sh line 447-452 and 365-370)

if $MPI then NT= else NT="-nt $NP" fi

I guess it should be:

if $MPI then NT="-nt $NP" else NT= fi

Tsjerk commented 3 years ago

No, the -nt parameter is for the number of threads. When running with MPI this bit of code says to leave it up to MPI and run on full nodes (-nt defaults to all cores). This doesn't support complex schemes, and could be improved, but the revenue of that is small/modest.