Hi AMBER,
I used charmm-gui to generate a membrane protein complex, and I am testing
it using the default setup from the README script. it calls for pmemd (CPU)
to run, which is very slow. I tried to switch to pmemd.cuda and used GPU to
run.
~~~~~~~~
set CUDA_VISIBLE_DEVICES=3
set amber = "$AMBERHOME/bin/pmemd.cuda"
$AMBERHOME/bin/pmemd.cuda -O -i ${mini_prefix}.mdin
~~~~~~~~~~~
However I cannot specify which GPU itl runs, because it calls the first
GPU card, even though I specified a different GPU card. I am emailing here
because I saw an archive note listed in the website.
http://archive.ambermd.org/202103/att-0292/README
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Dec 11 2021 - 07:00:02 PST
