Category: Science Apps-Molecular Dynamics
Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers.
The Qbox User Guide describes the main features of the code.
A forum dedicated to questions regarding Qbox installation and use is available at QBox forum.
Load the qbox module and run the code in a batch job (on lustre).
cd /lustre/scratch/$USER module avail qbox module load qbox aprun -n number_of_tasks $QBOX input_file > output_fileThe input file contains a list of commands that are read and executed by Qbox. The output file created by Qbox is a valid and well formed XML document. It can be used to extract various diagnostic information after the run is completed. During a Qbox run, the output file can be used to track the progress of the simulation.
If you want to use the interactive ability of qbox, make sure you are running an interactive batch job in /lustre and then just again type "aprun -n 1 qb" or "aprun -n 1 $QBOX".
This package has the following support level : Unsupported
Version | Available Builds | |||||
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pgi | gnu | pathscale | Other | |||
1.50 |
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1.47 |
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