100K for rest of year On Mon, Feb 16, 2015 at 05:45:52PM -0600, [email protected] wrote:

Hello,

A change in allocation has been requested:

Requester: landera (Alexander Landera) Project: udmh_pyrolysis Title: Pyrolysis of UDMH and other propellants Description: The project has as its main goal, the description of long range interactions involved in the pyrolysis of Unsymmetrical Di-methylhydrazine (UDMH), and other similar propellants. Further, as a separate goal, we will also obtain branching ratios for the products formed in these pyrolysis reactions. These propellants are used in the propulsion systems of many rocket systems. It will require the extensive use of the Molpro quantum Mechanical package. Molpro scales well with a small number of processors (16 or less), and for most molpro calculations, this is what we will need. We will also need access to a program called VaReCoF, which allows for the calculation of the flux involved in association reactions. It works by invoking multiple instances of molpro, and the code makes use of MPI and shows a speed-up efficiency of about 60% for up to 96 CPU???s (test performed on a 8 cpu/cores AMD Operton 2354 machine). This provides the efficiency that we need to complete this project successfully. Additionally, these two programs (molpro and VaReCoF) are already installed in both Blues and Fusion. When running VaReCoF, we will be using between 100 and 200 cores at once.

The reference for the VaReCoF program is as follows:

VaReCoF (Y. Georgievskii, S.J. Klippenstein, VaReCoF, Sandia National Laboratories and Argonne National Laboratory, 2006).

Number of project members: 3

Current: undetermined amount Justification:

Requested: 100000

A specific reason has been given: My work is going really well running distributed calculations in order to obtain reaction rates for gas kinetics. However, we are getting ready to expand (as noted in the project title) to other propellants, and will need the extra core hours to cover those associated calculations.

This needs to be approved and the final allocation amount decided upon.

Thank You, The LCRC Accounts System

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