I have written a couple tutorials on running CPMD.

• This one covers getting started with the input.
• This one covers running it through loadleveler and is somewhat specific to IHPC

Thermcorr is a perl program to read in frequencies from a Gaussian log file and calculate ZPVE and Tc with a particular scale factor and temperature

Usage: thermcorr <Gaussian Logfiles>

Download here: thermcorr

fullmyq checks the queue for Radom jobs and reports most things that nqstat does in addition to using long job names and disk usage. I have a script that connects to it called myq. May require a bit of fiddling to get it to work at your site.

General switches:
-g The whole group's usage and not just yours
General format is: fullmyq
For example: myq -OR- fullmyq -g

Download here:

fullmyq myq (networks to fullmyq)

A program to submit jobs to various queues. Has a section for Loadleveler, PBS, and SGE. Can submit Gaussian, CPMD, CASTEP and VASP jobs.

For example can do gorun -time 1:00:00 -proc 2 test.com
and it will submit a job to run for an hour on 2 processors using Gaussian.

gorun -mp 2 -proc 2 -time 3:00:00 test2.inp
would run CPMD on 2 MPI processors spawning 2 processes per MPI Proc for a total of 4 processors and run for 3 hours.

For latest usage, do gorun -h

Download here: gorun

uspco - usp companion
A program to submit multiple jobs with specified flags through the locally produced usp program
For example can do uspco SCN test*.com -lw 500mb -lt 1h -lf 200mb
And it will submit all the jobs named test.com test1.com,etc with the specified flags

Download here: uspco