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.
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