Has this change been made? ----------------------------------------- Ray Bair Argonne National Laboratory On 6/27/16, 3:43 PM, "[email protected] on behalf of Bair, Raymond A." <[email protected] on behalf of [email protected]> wrote: This seems fine at the 51K level. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 6/27/16, 3:40 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote: Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Alvaro VazquezMayagoitia Applicant's institution: ANL Applicant's division: LCF Project Name: TDSE-APS Project title: Time dependend quantum approaches to support APS X-ray experiments Associated funding: DOE Other Systems: Cooley/LCF Science: In the recent years, the advent of novel laser-based and accelerator-based sources have enabled the generation of very short (few femtosecond) x-ray pulses. While at synchrotrons many studies have been reported about x-ray induced molecular phenomena, i.e. processes in molecules triggered by the absorption of an x-ray photon, only the final products after interaction (electrons, ions, photons) were accesible, missing the key information about the intermediate transient states and the underlying charge transfer mechanisms. Two recent experiments [1,2] at the Linac Coherent Light Source at SLAC have demonstrated the promising perspectives of exploring x-ray induced molecular processes with ultrashort x-ray pulses. Those pulses achieve such temporal resolution that allows to have access to the most fundamental and universal electron relaxations that are involved in molecules after x-ray excitation. From the theoretical point of view, this poses a big ch allenge. The development of novel numerical models are needed to describe the electron relaxations in molecules at the same foot than x-ray interactions. Theory will play an important role in these first steps, guiding future experiments and identifying the key observables to look at, for example transient effects on the Auger spectrum, charge transfer induced by Auger processes, or the role of coherence in x-ray photochemistry. At the AMO group of CSE at ANL, in collaboration with a ALCF group, have taken a first step towards modeling such complex dynamics. A new time-dependent code, mixing time-dependent Schrödinger equation solvers with quantum chemistry codes using continuum orbitals, have been developed in order to address the more fundamental questions of ultrashort x-ray pulses interacting with molecules. The time-dependent model is quite numerically heavy, mainly because the dynamics accounts for one or two electrons in the continuum. The parallelization of the code is required and LCRC offer the perfect resources for building up our code. [1] C. E. Liekhus-Schmaltz, et al. Ultrafast isomerization initiated by x-ray core ionization. Nat. Commun. 6, 8199 (2015) [2] A. Picón et al., Hetero-site-specific X-ray pump-probe spectroscopy for femtosecond intramolecular dynamics, Nature Commun. 7, 11652 (2016) Project description: We plan to run ~80 calculations using 1 node each for ~1-10 hrs. We recently added OpenMP to our code and applied vectorization techniques which reduced 10x times the walltime of our calculations. we plan to extend our parallelization with MPI. Most of the calculations will be carried out by two summer interns. Industry partnership: Project URL: Requested allocation: 51000 Q1: 0 Q2: 0 Q3: 1000 Q4: 50000 Justification: We currently run a binary that computes transitions states between core electrons to continuum states and internal transitions. We recently modified our serial code to use multiple threads. Our code scales to 32 cores per node. We plan to apply MPI parallelization. Storage requirements: 1 TB The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins