Template:HPC-torque-qe: Difference between revisions

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<includeonly>{{FileBox|lang={{{lang|text}}}|filename={{{filename|{{HPC-Samples-Dir}}/torque-qe.sh}}}|title={{{title|}}}|1=
<includeonly>{{FileBox|lang={{{lang|text}}}|filename={{{filename|torque-qe.sh}}}|title={{{title|}}}|1=
#PBS -l walltime=10:00:00,nodes=1:ppn=16
#PBS -l walltime=10:00:00,nodes=1:ppn=16
##PBS -M EmailAddress
{{#if: {{{email|}}}
|#PBS -M {{{email}}}
#PBS -m bae
|##PBS -M EmailAddress
##PBS -m bae
##PBS -m bae
}}
#PBS -q default
#PBS -q default
#PBS -N Jobname
#PBS -N {{{jobname|Jobname}}}
#PBS -o myoutput.txt
#PBS -o myoutput.txt
#PBS -j oe
#PBS -j oe


QE_CMD=pw.x
QE_MODULE={{{module|pw.x}}}


. $(which qe-config)
. $(which qe-config)


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


doQE
doQE
}}
}}
</includeonly><noinclude>
</includeonly><noinclude>{{Documentation}}</noinclude>
{{Documentation}}
</noinclude>

Latest revision as of 15:36, 9 January 2017

[edit] 

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.
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