I'll grant 150k tomorrow should no one have any comments. JB On Mon, Mar 7, 2016 at 4:52 PM, Bair, Raymond A. <[email protected]> wrote:

Ping.

On 3/2/16, 9:55 PM, "[email protected] on behalf of Bair, Raymond A." <[email protected] on behalf of [email protected]> wrote:

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He has averaged 100K per month. Perhaps 150K is more appropriate here. Comments?

Ray

On 3/2/16, 5:14 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:

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Hello,

A change in allocation has been requested:

Requester: miao (Yinbin Miao) Project: MD_FeCr Title: Molecular Dynamics Simulation of Radiation-induced Microstructural Modifications in Fe-Cr Alloys Description: In this proposed project, molecular dynamics simulation will be used to investigate the microstructural modifications induced by irradiation. LAMMPS code will be used to realize the MD simulation. Multiple embedded atom method potentials will be used. The results will be compared with the experimental post-irradiation examination (PIE) data I or my group members collected or will collect in another DoE funded project. LAMMPS is based on the fundamental Newton mechanics to predict the behaviors of each atom in a system containing up to millions of atoms. The positions and velocities of all the atoms along with their interactions are captured by the code. A typical system contains one million atoms and will be simulated up to 10 ns with a time step of 1 fs. MPI was used to enhance the parallel efficiency for LAMMPS code. The same code has been run on both LCRC clusters and the Taub cluster in University of Illinois, for similar objectives in other classes of mate rials. For the calculation, a typical run will need around 4 to 8 nodes for approximately 24 hours. This project will only involve one user. Current: undetermined amount Justification: The code used in this project, LAMMPS, is a well-developed and well-maintained MPI-based parallel code. The code is actively updated and supported by Sandia National Lab. The code has been widely used by the molecular simulation community. The efficiency has been widely tested and accepted. Details can be found in the following link: http://lammps.sandia.gov/bench.html.

Requested: 200000

A specific reason has been given: I only have ~40k hours left now, but my project need more time before the end of this quarter.

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

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