Dear Juan, The LCRC Allocations Committee makes most decisions about Q1 and Q2 time in September and Q3 and Q4 time in March. One can request additional time any time, but we would like to sync with the next meeting. Of the 400K additional core-hours requested below, how much of that time is needed before March 31st? Regards, Ray ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751 On 1/4/16, 7:03 AM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:

Hello,

A change in allocation has been requested:

Requester: jlopez (Juan Lopez-Encarnacion) Project: Comp_Soft_Catalysts Title: Soft Catalysts for Green Chemistry and Energy applications Description: In the FY2016, the computational plan will continue focus on exploration the catalytic performance of different type of Ta-Hydride/POP, and early metals-based/POP catalysts in term of reducing the energy barriers on the reaction mechanism of two specific chemical reactions. One of the targeted processes with Ta-Hydride/POP (solid catalyst) is the mechanism for dissociation of gas-phase N2 on the presence of H2 gas (i.e., one of the challenging problem in catalysis, because the high temperature and high pressure required in the current industrial process for ammonia synthesis from air). In addition, we are planning to explore early metals based POP catalyst to test hydrogenation reactions of alkenes to alkanes. Based on our preliminary results, we expect the Ta-hydride and early metals-based reaction centers embedded on POP supports to reduce the relevant reaction barriers as compared to those of the more common supports, e.g., silica or alumina based. The struc tural and electronic aspects of reactants, intermediates, transition states, and products will be explored and characterized using state-of-the-art density functional theory.

The number of atoms treated at a time will vary from a few to a few tens (e.g., in organometallic parents of the single-metal reaction centers and substrates), from tens to about a hundred (e.g., molecular models of the POP alone, and intermediates complexes which involve interactions of substrates with the catalyst). The mechanistic aspects of the reactions will be evaluated and characterized using generalized-gradient-approximation and transition state theory as implemented on NWChem. The requested time is based on estimates performed on Fusion (see below). The methods used to study the kinetics aspects, especially; searching of transition state structures (nudge-elastic-band theory and/or constraint-optimization technique) and normal mode analysis (harmonic-approximation) of our atomic systems require considerably computational power/time. The expected number of project members is three (3) or more. Current: undetermined amount Justification: The scaling efficiency on Fusion was tested using the code SIESTA in the full optimization of the atomic structure and cell volume of a crystalline porous organic polymer, which contain a total of 584 atoms: 192 atoms of H (5 numerical basis function per each H), 360 atoms of C (13 numerical basis function per each C), and 32 atoms of O (13 numerical basis function per each O) in its unit cell; a total of 6,056 basis functions. Substantial speed-up is achieved with the increase in the number of cores:

Cores Average elapsed time per optimization step (min) 16 4.38 32 2.70 64 2.34 128 1.68

Requested: 400000

A specific reason has been given: We need to run many jobs to complete a set of computations for a publication that we are planning to submit in this month.

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

Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins