Dear gromacs users,
I would like to submit the mdrun on cluster. I have written a shell script
for submission as following.
EXECUTABLE=./mdrun_mpi465
ARGUMENTS = -v -deffnm md_0_1.tpr
INPUT_FILES = file:///home/suryanarayana1599/md.mdp,
file:///home/suryanarayana1599/npt.cpt,
file:///home/suryana
Hi,
No, we can't. Every cluster is set up differently. You have to consult your
local documentation and sysadmins. That said, shell scripts tend to prefer
NAME=value
ie without spaces
Mark
On Mon, Aug 24, 2015 at 7:28 AM Seera Suryanarayana
wrote:
> Dear gromacs users,
>
> I would like to su
