NCSI: Large Scale Parallel Ab Initio Theoretical Techniques for Spectroscopic Study of Important Pharmaceutical Compounds

Status	Completed
Mentor Name	Stephen Wheat
Mentor's XSEDE Affiliation	Campus Champion
Mentor Has Been in XSEDE Community	1-2 years
Project Title	Large Scale Parallel Ab Initio Theoretical Techniques for Spectroscopic Study of Important Pharmaceutical Compounds
Summary	The position is to support a faculty researcher in the large-scale parametric study that is estimated to require more than 25M core hours of compute capacity. The work includes developing scripts to develop the parameter space, build job descriptions, parallel job submission and management, extracting outputs from completed jobs with additional scripts to feed back into and modify the search space. Working closely with both HPC team and the Chemistry faculty researcher.
Job Description	The planned course of research requires developing and managing 1000's of job submissions, each using the GAMESS code. This will require a structured approach to developing the jobs, managing the results, and adjusting the parameter search space as driven by the results of prior jobs. All in a systematic, repeatable manner. The duties are to develop the job management framework, the scripts to manage the automatic job parameters, submitting/monitoring the parallel compute jobs, and collating and curating the outputs. Matrix isolation spectroscopy is an ideal project for undergraduates, because it requires constant monitoring but not extensive technical training to bring the students up to par on the vacuum, deposition, and collection procedure. The students can be involved in the spectral analysis to the extent their training and aptitude allows. But experience with the vacuum technique, window polishing, deposition method, multiple runs to get a good spectrum, and watching and participating in the spectral analysis provide an excellent experience in serious scientific inquiry, with publishable results. Though code generation and modification is beyond many undergraduates, creating input files and monitoring the execution of these runs is easily within their skill level The students will also be responsible for developing a plan with local K-12 schools to establish Girls Who Code clubs, to take effect in Fall 21.
Computational Resources	The predominance of the work will be done on ORU's Titan HPC resource, a constituent of the OneOCII working group. As required, additional cycles will be sought at OU, OSU, and then PSC. With 1000's of jobs, each requiring 10's-100's of cores, this can be categorized as a parallel throughput need. To the extent it makes sense, use of OSG resources will be pursued as well.
Contribution to Community	Prior work by Dr. Collier has shown substantial broader impact in the USA and beyond. The proposed work is expected to be even more impactful. For accurate vibrational analyses, the next advances will be in biomolecules and small nanostructures. To move into this area will require moving beyond Pulay SQM corrected harmonic level vibrational calculations to newly developed anharmonic level vibrational calculation methods. Such analyses by the scientific community will greatly benefit drug design, materials research, and other areas.
Position Type	Learner
Training Plan	The chemistry content will be provided through mentoring by Dr. Collier. The job configuration framework development and execution will be mentored through Dr. Wheat (primary mentor for this project). On-line seminars will be used for training in the use of GAMESS and SLURM. Regularly held CI seminars (local and national) will be assigned to the students. Regional CI workshops will be assigned, as appropriate. Mentoring will be done in scheduled research sessions, working collaboratively.
Student Prerequisites/Conditions/Qualifications	Majors in CSC and Chemistry, or suitable equivalents will be considered. Students must be interested in gaining experience in high-end computing methods, above and beyond what is availed by this opportunity.
Duration	Semester
Start Date	01/11/2021
End Date	04/30/2021