[SCore-users] How to specify a input data file with scrun?

[yoneya at nanolc.jst.go.jp]

Dear SCore pilots:

I finally succeeded to run my job on our SCore cluster system.
Thanks a lot for many valuable suggestions on this list!
The final commands which resulted in succesful run are as follows.

scrun -nodes=4x1 scatter -node 0 -file /tmp/moldata.tpr :: mdrun_d -np 4 -s /tmp/moldata.tpr -deffnm moldata < moldata.tpr

Where, mdrun_d is the GROMACS main MD program name and moldata.tpr is the input data file name.
I need the both -s and -deffnm options since the former specifies
the absolute place of the input file and the latter specifies
the generic input/output file names.

I hope it helps to whom wants to run GROMACS on SCore running
system.

Thanks again your valuable suggestions which lead to me the goal.

Best wishes.

Makoto Yoneya
JST/ERATO Yokoyama Nano-structured LC project.