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. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.