[SCore-users] charmm

[Nick Birkett]

Has anybody had experience of using charmm on Score ?

Charmm uses standard input (interactive mode) usually like

mpirun -np 8 ./charmm < input.inp

I have tried using :

 scrun  -nodes=2   scatter == /users/jonh/c27b1/exec/gnu/charmm  < scalar.inp

to use this but it falls over.

Maybe I need a corresponding gather ? Not sure how to do this.

Any help appeciated.

Thanks,

Nick

-- 
Dr Nick Birkett     
Technical Director
Streamline Computing Ltd
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