[gmx-users] Script to submit the md simulations on cluster.

[Seera Suryanarayana]

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/suryanarayana1599/npt.gro,
file:///home/suryanarayana1599/md_0_1.tpr,
file:///home/suryanarayana1599/topol.top
OUTPUT_FILES = md_0_1.trr,md_0_1.xtc,md_0_1.cpt
STDIN_FILE = /dev/null
STDOUT_FILE = ${JOB_ID}.out
STDERR_FILE = ${JOB_ID}.err
REQUIREMENTS = HOSTNAME="ggblr.garudaindia.in"(this is cluster name)
TYPE="mpi"
NP = 10
OUTPUT_FILES = 2000

Could any one tell me that whether the script is right.

Thanks in Advance

Surya
Graduate student
India.