Template:HPC-torque-qe

Documentation

Note
This page is a template. It contains some standardized, often used text, which can be transcluded inside other pages.

As this template is widely used in our wiki, it may be protected in which case only staff members can change it. Use the discussion page to propose enhancements or fixes, or to voice your opinion.

Use this template to specify the path to HPC examples.

Parameters

Parameter name	Required?	Default value	Description
`filename`	No	`torque-qe.sh`	File name
`lang`	No	`text`	Language of the contents, used for syntax highlighting
`title`	No	(n/a)	Additional title to display in the box header
`email`	No	`EmailAddress`	Email address to send updates
`jobname`	No	`Jobname`	Name to job
`module`	No	`pw.x`	Name of Quantum ESPRESSO module to use
`inputfile`	No	`mysimulation`	Name of input file

Usage

See the template's testcases:

No parameter

Wiki code

{{HPC-torque-qe}}

Main version

FILE torque-qe.sh

#PBS -l walltime=10:00:00,nodes=1:ppn=16
##PBS -M EmailAddress
##PBS -m bae
#PBS -q default
#PBS -N Jobname
#PBS -o myoutput.txt
#PBS -j oe

QE_MODULE=pw.x

. $(which qe-config)

# The input file must have a '.qei' extension (e.g., mysimulation.qei).
INPUTFILE=mysimulation

doQE

Sandbox version Template:HPC-torque-qe/sandbox

Parameter: lang=bash

Wiki code

{{HPC-torque-qe|lang=bash}}

Main version

FILE torque-qe.sh

#PBS -l walltime=10:00:00,nodes=1:ppn=16
##PBS -M EmailAddress
##PBS -m bae
#PBS -q default
#PBS -N Jobname
#PBS -o myoutput.txt
#PBS -j oe

QE_MODULE=pw.x

. $(which qe-config)

# The input file must have a '.qei' extension (e.g., mysimulation.qei).
INPUTFILE=mysimulation

doQE

Sandbox version Template:HPC-torque-qe/sandbox

Parameter: lang=bash, filename={{HPC-Samples-Dir|flory}}/torque-qe.sh

Wiki code

{{HPC-torque-qe|lang=bash|filename={{HPC-Samples-Dir|flory}}/torque-qe.sh}}

Main version

FILE /home/bgo/shared/samples/torque-qe.sh

#PBS -l walltime=10:00:00,nodes=1:ppn=16
##PBS -M EmailAddress
##PBS -m bae
#PBS -q default
#PBS -N Jobname
#PBS -o myoutput.txt
#PBS -j oe

QE_MODULE=pw.x

. $(which qe-config)

# The input file must have a '.qei' extension (e.g., mysimulation.qei).
INPUTFILE=mysimulation

doQE

Sandbox version Template:HPC-torque-qe/sandbox

Parameter: title=Here is the file

Wiki code

{{HPC-torque-qe|title=Here is the file}}

Main version

FILE torque-qe.shHere is the file

#PBS -l walltime=10:00:00,nodes=1:ppn=16
##PBS -M EmailAddress
##PBS -m bae
#PBS -q default
#PBS -N Jobname
#PBS -o myoutput.txt
#PBS -j oe

QE_MODULE=pw.x

. $(which qe-config)

# The input file must have a '.qei' extension (e.g., mysimulation.qei).
INPUTFILE=mysimulation

doQE

Sandbox version Template:HPC-torque-qe/sandbox

Parameters: lang=bash, title=Here is the file

Wiki code

{{HPC-torque-qe|lang=bash|title=Here is the file}}

Main version

FILE torque-qe.shHere is the file

#PBS -l walltime=10:00:00,nodes=1:ppn=16
##PBS -M EmailAddress
##PBS -m bae
#PBS -q default
#PBS -N Jobname
#PBS -o myoutput.txt
#PBS -j oe

QE_MODULE=pw.x

. $(which qe-config)

# The input file must have a '.qei' extension (e.g., mysimulation.qei).
INPUTFILE=mysimulation

doQE

Sandbox version Template:HPC-torque-qe/sandbox

Parameter: inputfile=zno.scf

Wiki code

{{HPC-torque-qe|inputfile=zno.scf}}

Main version

FILE torque-qe.sh

#PBS -l walltime=10:00:00,nodes=1:ppn=16
##PBS -M EmailAddress
##PBS -m bae
#PBS -q default
#PBS -N Jobname
#PBS -o myoutput.txt
#PBS -j oe

QE_MODULE=pw.x

. $(which qe-config)

# The input file must have a '.qei' extension (e.g., mysimulation.qei).
INPUTFILE=zno.scf

doQE

Sandbox version Template:HPC-torque-qe/sandbox

Parameters: email=me@example.com, jobname=ZnO, module=ph.x, inputfile=zno.ph

Wiki code

{{HPC-torque-qe|email=me@example.com|jobname=ZnO|module=ph.x|inputfile=zno.ph}}

Main version

FILE torque-qe.sh

#PBS -l walltime=10:00:00,nodes=1:ppn=16
#PBS -M me@example.com
#PBS -m bae
#PBS -q default
#PBS -N ZnO
#PBS -o myoutput.txt
#PBS -j oe

QE_MODULE=ph.x

. $(which qe-config)

# The input file must have a '.qei' extension (e.g., mysimulation.qei).
INPUTFILE=zno.ph

doQE

Sandbox version Template:HPC-torque-qe/sandbox

Note
The above documentation is transcluded from Template:HPC-torque-qe/doc. (edit | history)
Editors can experiment in this template's sandbox (create) and testcases (edit) pages.
Please add categories and interwikis to the /doc subpage. Subpages of this template.