SEAGrid Science Gateway with Grid Chem XSEDE 15

SEAGrid Science Gateway with Grid. Chem XSEDE 15 Tutorial ST. Louis, MO 27 July 2015 Sudhakar Pamidighantam Science Gateways Group RT-UITS Indiana University pamidigs@iu. edu

National Center for Supercomputing Applications

Grid. Chem System user application user Portal Client user application Grid Middleware Proxy Server Grid Services Grid http: //www. nsf. gov/awardsearch/show. Award. do? Award. Number=0438312 Mass Storage

SEAGrid Science Gateway Input entry Job composition Authentication Job Submission Job Monitoring Post Processing Publications

Applications Grid. Chem supports divserse applications – Gaussian, GAMESS, NWChem, Castep, DMol 3, Amber, Charmm, DDSCAT, Q-Espresso, CP 2 K, ABINIT, ABAQUS, NEK 5000, Qchem Workflows with Visualization - Lammps_DS, Nek 5000, Paramchem

Grid. Chem User Services Allocation Request https: //www. gridchem. org/allocations/comm_form. php

Grid. Chem User Services Consulting Ticketing System User View

Grid. Chem User Services Consulting Ticketing System https: //www. gridchem. org/consult/ Consultants View

Grid. Chem User Services • Allocation https: //www. gridchem. org/allocations/index. shtml Community and External Registration Reviews, PI Registration and Access Creation Community User Norms Established • Consulting/User Services https: //www. gridchem. org/consult Ticket tracking, Allocation Management • Documentation, Training and Outreach https: //www. gridchem. org/doc_train/index. shtml FAQ Extraction, Tutorials, Dissemination Help is integrated into the Grid. Chem client

Applications Supported and Usage ____________ Application Model ____________ Gaussian QM/QMMM GAMESS QM/QMMM NWChem QM/QMMM/MD QChem QM/QMMM DDScat Electron Scattering AMBER MD Castep QM DMol 3 QM Lammps MD 596 Users, 19, 474 Jobs, 9. 1 M XSEDE Sus (3. 1 M CPU Hours) used last year. More than 100 Publications, 12 Dissertations Publications: https: //www. gridchem. org/papers/ind ex. shtml

Authentication

Resource Status

Grid. Chem Input Preparation Molecular Editor Gaussian Input Generator Script based Multiple input ingestor

Job Editor

Job Submission

Job Monitoring

Gradient Monitoring

Energy Monitoring

Monitoring QM optimization run

Post Processing

• • Workflow and Visualization For large memory calculations a workflow is required to use the appropriate XSEDE resource o TACC Stampede: Atomistic simulation of alumina o SDSC Gordon: Calculation of diffraction intensities + Visualization Workflow implemented through SEAGrid Science gateway o Supports a private “DS” LAMMPS build o Supports single job. ID handle for multiresource job submission o Supports the development of a XML script for high throughput job submission o Compatible with parallel Vis. It executions so that diffraction pattern generation is automated Workflow to run on TACC resources only

SEAGrid User Research Phosphinob orane percyclics Cyt. P 450 Catalysis Semiquino ne reactions FTIR of Heptanedio ne on Si NH 3 on Si Surfaces Disulfide clevage by P - Si Surface IR Zeolite Chemistry V in photocatal ysts Thiolate –SS interchange PES of diphenylbutadien es

Acknowledgements National Science Foundation Grants Sudhakar Pamidighantam (SDCI-NMI 1032742 , CRIF: CRF 0823041, SCI-0438312) #0954505 (Spearot - CAREER), #0963249, #0959124, #0918970 (Computational Resources); Tera. Grid/XSEDE Grid. Chem Kent Milfeld, Chona Guiang, Rion Dooley, TACC , Michael Sheetz, Vikram Gazula Uky, Suresh Marru, IU, Dodi Heryadi, Joohyun Kim, Yang Liu, Thomas Roney, Ye Fan, NCSA, Stelios Kyriakou, Scott Brozell, Jim Giuliani, OSC. Difrraction Workflows Shawn P. Coleman, Douglas E. Spearot, Department of Mechanical Engineering, University of Arkansas; Mark Van Moer, National Center for Supercomputing Applications (NCSA) Yang Wang, Pittsburg Supercomputing Center (PSC); Lars Koesterke Texas Advanced Computing Center (TACC) Luis Cueva. Parra, Auburn University Montgomery; Paula Romero Bermudez, University of Indianapolis, XSEDE ECSS. Param. Chem Alex Mac. Kerell, Kenno Vonnameslaeghe, Univeristy of Maryland, Baltimore, Adrian Roitberg, U. Florida; Ning Shen, UIUC, Remya Puthantodiyil, Narendra Polani, Michael Sheetz, Vikram Gazula U. Kentucky and Suresh Marru, Chaturi Wimalasena, Saminda Wijeratne, Lahiru Gunathilake, Marlon Pierce, Indiana University. Mark Miller, CIPRES Boris Demeler, Ultra. Scan Warren Smith, TACC. XSEDE ECSS. Thank You!

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