Template:HPC-torque-qe/doc

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