On Thu, Nov 03, 2005, Peter Varnai wrote:
>
> * I tried to enforce filenames with groupfile but for some reason it
> seems to be rem = 0 and no replica exchange takes place:
>
> $mpirun -np 2 $sander -rem 1 -ng 2 -groupfile groupfile
>
> where groupfile (on four lines):
>
> # replica 1
> -O -i run.in.000 -o run2.out.000 -p prmtop -c run.rst.000 -r run2.rst.000 -x run2.trj.000 -e run2.ene.000
> # replica 2
> -O -i run.in.001 -o run2.out.001 -p prmtop -c run.rst.001 -r run2.rst.001 -x run2.trj.001 -e run2.ene.001
>
> but no output file appears for the individual replicas.
It's not clear excatly what you mean by the last statement. Did you get
a "run2.out.000" file? Did you get one called "run2.out.001"? I haven't seen
any similar behavior myself (e.g. having multisander not output files from
each "group member").
What happens if you leave out the "-rem 1" flag? [Per my earlier e-mail,
you don't need this anyway, and maybe it is causing some weird behavior(?)]
....dac
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Received on Thu Nov 03 2005 - 18:53:00 PST
