Gaussian

Add the following lines in the .profile file in the home directory.

g09root="/sware"

export g09root

. $g09root/g09/bsd/g09.profile

Sample job file for running a Linda job for single node:

The Gaussian input file must have below lines to run Linda job,

%Nproclinda=1

%NprocShared=4

File Name : gauss.cmd

#!/bin/sh

#@ output = test.out

#@ error = test.err

#@ job_type = MPICH

# @ node = 1

# @ tasks_per_node = 4

#@ queue

Jobid=`echo $LOADL_STEP_ID | cut -f 6 -d .`

tmpdir=/lscratch/$LOADL_STEP_OWNER/job$Jobid

mkdir -p $tmpdir; cd $tmpdir

cp -R $LOADL_STEP_INITDIR/* $tmpdir

cat $LOADL_HOSTFILE >list

export GAUSS_LFLAGS=' -nodelist '\"list\"' -opt '\"Tsnet.Node.lindarsharg:ssh\"

g09 an.com

mv ../job$Jobid $LOADL_STEP_INITDIR

In the command prompt, type the command, llsubmit gauss.cmd