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All inputs files are taken from public tutorials. See https://github.com/SciGaP/XSEDE-Job-Scripts/ for sources.

AMBER

Parameters

• Walltime: 00:30:00 (30 minutes)
• Number of nodes: 1
• Number of processors/cores: 4

Input Files

02_Heat.rst: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/Amber/02_Heat.rst

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prmtop: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/Amber/prmtop

GROMACS

Parameters

• Walltime: 00:30:00 (30 minutes)
• Number of nodes: 1
• Number of processors/cores: 4

Input Files

pdb1y6l-EM-vacuum.tpr: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/GROMACS/pdb1y6l-EM-vacuum.tpr

LAMMPS

Parameters

• Walltime: 00:30:00 (30 minutes)
• Number of nodes: 1
• Number of processors/cores: 4

Input Files

in.friction: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/LAMMPS/in.friction

ESPRESSO

Parameters

• Walltime: 00:30:00 (30 minutes)
• Number of nodes: 1
• Number of processors/cores: 4

Input Files

Al.sample.in: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/ESPRESSO/Al.sample.in

Al.pz-vbc.UPF: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/ESPRESSO/Al.pz-vbc.UPF

NWCHEM

Parameters

• Walltime: 00:30:00 (30 minutes)
• Number of nodes: 1
• Number of processors/cores: 4

Input Files

water.nw: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/NWCHEM/water.nw

Trinity

Parameters

• Walltime: 00:30:00 (30 minutes)
• Number of nodes: 1
• Number of processors/cores: 4

Input Files

reads.left.fq: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/Trinity/reads.left.fq

reads.right.fq: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/Stampede/Trinity/reads.right.fq

Autodock

Parameters

• Walltime: 00:30:00 (30 minutes)
• Number of nodes: 1
• Number of processors/cores: 4

Input Files

AD4_parameters.dat: https://github.com/SciGaP/XSEDE-Job-Scripts/blob/master/BigRed2/Autodock/AD4_parameters.dat

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