Last Modified 17 December 1999

The ``Static'' Tight-Binding Program: Example XIII

Stacking Fault Energy in Gold

Prepared for the CHSSI beta test, 28 May 1999

Running the Job

On the previous page we saw how to construct the SKIN file. The working directory should now look like this:

-r--r--r--   1 mehl  mehl  53217 May 25 20:12 SKIN
-r--r--r--   2 mehl  mehl   7349 May 25 13:12 au_par_99
-r--r--r--   1 mehl  mehl  12095 May  6 13:51 kpts.r24
-r--r--r--   1 mehl  mehl  92560 May  6 14:21 kpts.r48
-r--r--r--   1 mehl  mehl    881 May  6 13:33 spcgrp

This page will only discuss running the job. Timing issues will be discussed later.

On the ASC SP2 the job file for running this code looks like this:

#!/bin/csh
#PBS -V
#PBS -q default
#PBS -N procN
#PBS -o procN.out
#PBS -e procN.err
#PBS -A your_account_number
#PBS -m bae
#PBS -l nodes=N:noserver
#PBS -l walltime=48:00:00
#PBS -S /bin/csh
#PBS -r y

set hdir = your_current_directory
set static = location_of_your_static_executable
cd $hdir
touch start_time
timex /pbs/bin/poe $static
touch finish_time
ls -l

where "N" should be replaced by the number of processors. This job file runs and times the code, and creates a couple of files in order to check the wall-clock time. A similar script for the ASC SGI Origin looks like this:

#PBS -S /bin/csh
#PBS -q default
#PBS -l cput=04:00:00
#PBS -l ncpus=N
#PBS -o procN.out
#PBS -e procN.err
#PBS -N procN
cd your_current_directory
touch start_time
timex mpirun -np N location_of_your_static_executable
touch finish_time

Now run the job using the "qsub" construct on one of these machines.

Except for the output file (procN.out) and standard error (procN.err), the working directory now looks like this:

-r--r--r--   1 mehl  mehl   3432 May 25 20:12 SKENG
-r--r--r--   1 mehl  mehl  53217 May 25 20:12 SKIN
-r--r--r--   1 mehl  mehl 293222 May 25 20:13 SKOUT
-r--r--r--   2 mehl  mehl   7349 May 25 13:12 au_par_99
-r--r--r--   1 mehl  mehl  12095 May  6 13:51 kpts.r24
-r--r--r--   1 mehl  mehl  92560 May  6 14:21 kpts.r48
-r--r--r--   1 mehl  mehl    881 May  6 13:33 spcgrp

We'll discuss these results, particularly SKENG, in the next section.

Previous: Setting up the SKIN file

Next: Looking at the results

Look at other examples.

Get other parameters from the Tight-binding periodic table.

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