Category: events

One-day User Training Program on Materials and Computational Chemistry Software μ2mech

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One-day User Training Program on Materials and Computational Chemistry Software μ2mech

A software package combining microstructure modeling and mechanical property prediction

Event Details
Date: Friday, January 24, 2025
Venue: Online mode
Organized by: Centre for Development of Advanced Computing, Pune
 
 
About μ2mech
"μ2Mech" is a promising software tool for researchers and educators in materials science and engineering. It uses data from Thermocalc and phase field modeling to simulate microstructure evolution, integrated with FEM to study elastic properties of binary alloys. The tool features an intuitive GUI, a solver, and a visualizer, making it accessible to users without coding expertise. It allows for the incorporation of new binary alloys, enhancing its adaptability and relevance. The software is versatile, capable of running on standard servers and HPC clusters.
 
 
Important Dates
  • Registration starts: January 10, 2025
  • Registration end: January 20, 2025
  • Workshop date: January 24, 2025
  • Mode of workshop: Online
Workshop Registration Link: https://forms.gle/ifoeY6aHQqJztxd49
Kindly note that registration is free and the participants will receive the participation certificate after successful completion of the training.
 
 
Prerequisites
Participants must have a working knowledge of Linux.
 
 
Organizing Committee
  • Ashish Nayak, Project Engineer, C-DAC Pune
  • Dr Paramita Ghosh, Senior Project Engineer, C-DAC Pune
  • Dr Koushik Seth, Project Engineer, C-DAC Pune
  • Rahul Dhethe, Project Engineer, C-DAC Pune
  • Subhojeet Das, Project Engineer, C-DAC Pune

Coordinator
Nisha Agrawal, Scientist E, C-DAC Pune
 
 
Speakers
  • Dr. Rajdip Mukherjee, Associate Professor, Indian Institute of Technology Kanpur
  • Dr. Kaushik Das, Associate Professor, Indian Institute of Engineering Science and Technology Shibpur
  • Dr. Somnath Bhowmick, Associate Professor, Indian Institute of Technology Kanpur
  • Mr. Albert Linda, PhD student, Indian Institute of Technology Kanpur
  • Nisha Agrawal, Scientist E, C-DAC Pune
 
 
Contact
For any questions or doubts and quick responses, feel free to post your queries on the MSCC forum under the category μ2mech, or email us at: mscc-support@cdac.in
Location: Online mode | Site URL

Events & Trainings

Events & Trainings

Sr.No. Title Date
1 One-day User Training Program on Materials and Computational Chemistry Software μ2mech 2025-01-24
2 ANN-CI – Machine learning (artificial neural network) based software for selected configuration interaction method 2024-09-13
3 MTA (Molecular Tailoring Approach) software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level 2024-07-25
4 LITESOPH -Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena 2024-05-22
5 AMDKIIT – A Linear scaling hybrid-DFT code for ab initio molecular dynamics”, developed at IIT Kanpur 2024-04-25
6 Scientific Computing on GPUs with OpenACC 2023-11-04
7 High Performance Computing 2023-10-31
8 OpenMP Programming 2023-10-21
9 Materials and Computational Chemistry Applications on HPC platform 2023-10-12
10 GPU Application Hackathon – 2023 2023-10-10
11 Materials and Computational Chemistry Applications on HPC platform 2023-10-09
12 Programming AMD GPUs with Hip 2023-10-09
13 GPU Computing with MATLAB 2023-09-30
14 NSM Capacity Building Program 2023-09-08
15 Training School on WRF Modeling system 2023-04-03
16 GPU Application Hackathon 2022 2022-09-07
17 NPTEL Course on Accelerated Applied Artificial Intelligence 2022-07-25
18 NSM India MD and QC GPU Bootcamp 2022-07-05
19 Workshop on Sustainable Agriculture Using Bharat Agri-Grid Ecosystem 2022-06-28
20 Introduction to GPU Programming 2022-06-20
21 Summer Internship at IIT Goa 2022-06-01
22 Summer Internship at IIT Kharagpur 2022-05-16
23 NSM Astrophysics GPU Bootcamp 2022-05-10
24 CUDA Programming 2022-05-02
25 GPU Programming with CUDA 2022-02-01
26 GPU Programming with OpenACC 2022-02-01
27 Introduction to Applied AI 2022-01-31
28 NSM-Computer Architecture Winter School 2021 2021-12-27

ANN-CI – Machine learning (artificial neural network) based software for selected configuration interaction method

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One-day User Training Workshop on Materials and Computational Chemistry Software ANN-CI

Machine learning (artificial neural network) based software for selected configuration interaction method

Event Details
Date: Friday, September 13, 2024
Venue: Online mode
Organized by: Centre for Development of Advanced Computing, Pune
 
 
About ANN-CI
ANN-CI is machine learning (artificial neural network) based software for selected configuration interaction method that can be applied to strongly correlated molecular systems. It supports various calculation methods and includes active learning modules to improve convergence and efficiency. The workshop will provide an overview and hands-on sessions to help users understand the software’s structure and capabilities.
 
 
Important Dates
  • Registration starts: August 20, 2024
  • Registration end: September 4, 2024
  • Workshop date: September 13, 2024
  • Mode of workshop: Online
Workshop Registration Link: https://forms.gle/2hTNqpN75xhtv2jY8
Kindly note that registration is free and the participants will receive the participation certificate after successful completion of the training.
 
 
Prerequisites
Participants must have a working knowledge of Linux.
 
 
Target Audience
This workshop is tailored for researchers, students, faculty, and professionals interested in material and computational chemistry applications. Participants will gain an understanding of ANN-CI software and hands-on experience in using the software on the NSM HPC system.
 
 
Organizing Committee
  • Ashish Nayak, Project Engineer, C-DAC Pune
  • Dr Paramita Ghosh, Senior Project Engineer, C-DAC Pune
  • Rahul Dethe, Project Engineer, C-DAC Pune
  • Subhojeet Das, Project Engineer, C-DAC Pune
Workshop Coordinator
Nisha Agrawal, Scientist E, C-DAC Pune
 
 
Speakers
  • Prof. Debashree Ghosh, Professor, School of Chemical Sciences, Indian Association for the Cultivation of Science, Kolkata
  • Dr. Koushik Seth, Project Engineer, Member ANN-CI Developer Team, C-DAC Pune
  • Nisha Agrawal, Scientist E, C-DAC Pune
  • Rahul Dethe, Project Engineer, C-DAC Pune
About Prof. Debashree Ghosh
Affiliation: School of Chemical Sciences, Indian Association for the Cultivation of Science
Telephone: 9049522954
Email: pcdg@iacs.res.in
Prof. Ghosh obtained her M.S. from IISc (2005) and Ph.D. from Cornell University (2010). Her research focuses on polarizable force fields and hybrid frameworks for excited-state electronic structure methods. She has received multiple honors including the Walter Kohn Prize (2022) and SERB-POWER Fellowship (2022).
 
 
Contact
For any questions or doubts and quick responses, feel free to post your queries on the ANN-CI Discussion Forum under the category ANN-CI, or email us at: mscc-support@cdac.in
Location: Online mode | Site URL

MTA (Molecular Tailoring Approach) software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level

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One-day User Training Workshop on Materials and Computational Chemistry Software MTA

Molecular Tailoring Approach software for calculating the vibrational IR and Raman spectra of large molecules at ab initio level

Event Details
Date: Thursday, July 25, 2024
Venue: Online mode
Organized by: Centre for Development of Advanced Computing, Pune under NSM
 
 
About Molecular Tailoring Approach (MTA)
Quantum chemistry (QC) is a powerful tool for studying molecular properties, but its scalability is limited for large systems. MTA, developed by Prof. Gadre and collaborators, is a fragment-based method that enables ab initio calculations on large molecules using standard hardware. It is well-benchmarked and offers accurate estimations of molecular properties.
  • Calculation of single-point energy/gradients
  • Estimation of vibrational IR/Raman spectrum
  • Geometry optimization at desired level of theory and basis set
  • Estimation of inter/intramolecular interactions (e.g., H-bonds, Pi-Pi)
  • Construction of potential energy surfaces
  • Efficient use of off-the-shelf hardware
More Information: ACS Publication, MTA Dataset
 
 
Agenda
This one-day workshop includes lectures, demonstrations, and hands-on sessions to help participants understand and apply the MTA software.
 
 
Target Audience
Researchers, students, faculty, and professionals interested in computational chemistry and materials science. Participants will gain hands-on experience using MTA on the NSM HPC system.
 
 
Important Dates
  • Registration starts: June 25, 2024
  • Registration end: July 10, 2024
  • Workshop date: July 25, 2024
  • Mode of workshop: Online
Registration & Details: Click here
 
 
Speakers
  • Prof. Shridhar R. Gadre, INSA Senior Scientist, Savitribai Phule Pune University
  • Dr. Subodh S. Khire, Postdoctoral Researcher, RIKEN, Japan
  • Dr. Nityananda Sahu, Assistant Professor, IIT Jammu
  • Kedar Nagnathrao Ghogale, Scientist E, C-DAC Pune
  • Karamtoth Shankar Naik Rathod, Scientist D, C-DAC Pune
  • Nisha Agrawal, Scientist E, C-DAC Pune
  • Ashish Nayak, Project Engineer, C-DAC Pune
 
 
Organizing Committee
  • Ashish Nayak, Project Engineer, C-DAC Pune
  • Dr Paramita Ghosh, Senior Project Engineer, C-DAC Pune
  • Rahul Dhethe, Project Engineer, C-DAC Pune
  • Subhojeet Das, Project Engineer, C-DAC Pune
Workshop Coordinator
Nisha Agrawal, Scientist E, C-DAC Pune
 
 
Contact
For any questions or doubts and quick responses, feel free to post your queries on the MSCC forum under the category MTA, or email us at: mscc-support@cdac.in
Location: Online mode | Site URL

LITESOPH -Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena

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One-day User Training Workshop on Materials and Computational Chemistry Software LITESOPH

Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena

Event Details
Date: Wednesday, May 22, 2024
Venue: Online mode
Organized by: Centre for Development of Advanced Computing, Pune under NSM
 
 
About LITESOPH
LITESOPH is a comprehensive toolkit developed under NSM for simulating photo-induced phenomena in HPC environments. It supports applications in solar energy conversion, opto-electronic materials, photochemistry, and photobiology. Built on Python layers and integrated with TDDFT codes like OCTOPUS, GPAW, and NWChem, LITESOPH enables large-scale simulations with ease.
 
 
Agenda
This one-day workshop includes lectures, demonstrations, and hands-on sessions to help participants understand and apply the LITESOPH software.
 
 
Target Audience
Researchers, students, faculty, and professionals interested in computational chemistry and materials science. PARAM Brahma users will have access to hands-on sessions, while others may attend lectures, demos, and Q&A.
 
 
Speakers
  • Prof. Varadharajan Srinivasan, IISER Bhopal
  • LITESOPH Developers Team, IISER Bhopal
  • Nisha Agrawal, Scientist E, C-DAC Pune
  • Ashish Nayak, Project Engineer, C-DAC Pune
 
 
Organizing Committee
  • Ashish Nayak, Project Engineer, C-DAC Pune
  • Rahul Dethe, Project Engineer, C-DAC Pune
  • Subhojeet Das, Project Engineer, C-DAC Pune
Workshop Coordinator
Nisha Agrawal, Scientist E, HPC-I&E Group, C-DAC Pune
 
 
Registration
Registration is free.
 
 
Contact
For any questions or doubts and quick responses, feel free to post your queries on the NSM MSCC Forum under the category “LITESOPH”, or email us at: mscc-support@cdac.in
Location: Online mode | Site URL

AMDKIIT – A Linear scaling hybrid-DFT code for ab initio molecular dynamics”, developed at IIT Kanpur

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One-day User Training Workshop on Materials and Computational Chemistry Software AMDKIIT

A Linear Scaling Hybrid-DFT Code for Ab Initio Molecular Dynamics

Event Details
Date: Thursday, April 25, 2024
Venue: Online mode
Organized by: Centre for Development of Advanced Computing, Pune under NSM
 
 
About AMDKIIT
AMDKIIT is a hybrid density functional theory (DFT)–based molecular dynamics program developed under NSM. It supports plane-wave and pseudo-potential-based DFT calculations, offers integration with LIBXC for a wide range of density functionals, and performs wave function and geometry optimization. Designed for scalability, it is compatible with future exascale computing systems.
 
 
Agenda
This one-day workshop includes lectures, demonstrations, and hands-on sessions to help participants understand and apply the AMDKIIT software.
 
 
Target Audience
This workshop is tailored for researchers, students, faculty, and professionals interested in computational chemistry and materials science. PARAM Brahma users will have access to hands-on sessions, while others may attend lectures, demos, and Q&A.
 
 
Speakers
  • Prof. Nisanth N. Nair, Professor, Department of Chemistry and Dean of Digital Infrastructure and Automation, IIT Kanpur
  • Nisha Agrawal, Scientist E, C-DAC Pune
  • Dr. Paramita Ghosh, Senior Project Engineer, C-DAC Pune
  • Subhojeet Das, Project Engineer, C-DAC Pune
 
 
Organizing Committee
  • Ashish Nayak, Project Engineer, C-DAC Pune
  • Dr. Paramita Ghosh, Senior Project Engineer, C-DAC Pune
  • Rahul Dethe, Project Engineer, C-DAC Pune
  • Subhojeet Das, Project Engineer, C-DAC Pune
Workshop Coordinator
Nisha Agrawal, Scientist E, HPC-I&E Group, C-DAC Pune
 
 
Registration
Registration is free.
 
 
Contact
For any questions or doubts and quick responses, feel free to post your queries on the NSM MSCC Forum under the category “AMDKIIT”, or email us at: mscc-support@cdac.in
Location: Online mode | Site URL

Scientific Computing on GPUs with OpenACC

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Online Course on Scientific Computing on GPUs with OpenACC

Organized by NSM Nodal Centre for Training in HPC and AI

Event Details
Date: Saturday, November 4, 2023 to Saturday, November 25, 2023
Venue: Online
Organized by: IIT Madras under NSM
 
 
About the Course
This online course focuses on scientific computing using GPUs with OpenACC. It is delivered through live online lectures and covers key topics in parallel programming and numerical methods. Participants will learn how to use OpenACC for accelerating scientific applications and gain hands-on experience with GPU computing.
Topics Include:
  • Introduction to Parallelization
  • OpenACC Fundamentals
  • Data Handling and Multi-GPU Processing
  • Numerical Methods and Applications
  • Finite Difference Methods for ODEs and PDEs
Prerequisites:
  • Basic programming experience in C/C++
  • Background in numerical methods
  • Familiarity with Linux and bash
  • Access to a workstation or laptop (NVIDIA GPU optional)
Instructor: Dhrubajyoti Biswas, PhD Scholar, Physics, IIT Madras
 
 
Registration
Registration is free but mandatory. E-meeting details will be shared with registered participants before the course begins.
Note: Please ensure your name and email are entered correctly in the registration form to receive your e-certificate and course updates.
 
 
Certificate
A course completion e-certificate will be issued to all registered participants who attend all sessions.
 
 
Contact
For more details and updates, visit the official course page.
Location: Online | Site URL

High Performance Computing

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Online Course on High Performance Computing

Organized by NSM Nodal Centre for Training in HPC and AI

Event Details
Date: Tuesday, October 31, 2023 to Thursday, December 7, 2023
Venue: Online
Organized by: IIT Madras under NSM
 
 
About the Course
This online course offers a gentle introduction to high performance computing (HPC). It covers foundational concepts and practical techniques for building efficient parallel programs. Topics include multi-threading, synchronization, concurrent data structures, performance profiling, and GPU programming.
Course Objectives:
  • Understand the need for HPC and parallelization
  • Explore synchronization primitives and techniques
  • Design and implement concurrent data structures
  • Use performance monitoring tools
  • Write GPU programs and explore heterogeneous computing
  • Analyze parallel algorithms
 
 
Target Audience
  • Students interested in parallel programming
  • Practitioners working with HPC models
  • Instructors teaching parallel programming and data structures
 
 
Speakers
  • Praveen Alapati, Mahindra University
  • Brahmaiah Gandham, Mahindra University
  • Saurabh Kalikar, Intel Labs
  • Kalyan T V, IIT Ropar
 
 
Certificate
Participants who attend at least 10 out of 12 sessions fully will receive an e-certificate upon successful completion of the course.
 
 
Contact
For more details and updates, visit the official course page.
Location: Online | Site URL

OpenMP Programming

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Online Course on OpenMP Programming

Organized by NSM Nodal Centre for Training in HPC and AI

Event Details
Date: Saturday, October 21, 2023 to Sunday, November 19, 2023
Venue: Online
Organized by: IIT Madras under NSM
 
 
About the Course
This online course introduces participants to OpenMP programming for shared-memory parallelism. Delivered via live lectures and interactive doubt sessions, it covers essential topics in parallel programming using OpenMP.
Topics Covered:
  • Introduction to OpenMP
  • Runtime libraries and Hello World
  • Scope and error checking
  • Data races and critical sections
  • Atomics, reduction, and parallel for constructs
  • Variable scoping: private, shared, default
  • Firstprivate, lastprivate, and threadprivate clauses
  • Loop scheduling and performance tuning
  • Applications: matrix operations and convolution
 
 
Schedule
Each session is 90 minutes long, including Q&A. The final session includes an online exam (MCQ format).
  • October 21 – Introduction
  • October 22 – Runtime Libraries
  • October 28 – Scope and Error Checking
  • October 29 – Data Race and Critical Section
  • November 4 – Atomics and Parallel For
  • November 5 – Variable Scoping
  • November 11 – Advanced Scoping Clauses
  • November 18 – Loop Scheduling
  • November 19 – Applications
  • November 25 – Online Exam
 
 
Instructor
  • Jash Khatri, Software Engineer at Microsoft
 
 
Certificate
Participants who attend at least 8 of the 9 sessions and complete the exam will receive a course completion e-certificate. The exam score will not affect certification.
 
 
Registration
  • Registration is free but mandatory
  • E-meeting details will be emailed to registered participants two days before the course begins
  • Ensure correct name and email for certificate and communication
 
 
Acknowledgments
Logistics support provided by Prof. Karthik Raman and the International Conference Secretariat, Office of Global Engagement, IIT Madras.
 
 
Contact
For more details and updates, visit the official course page.
Location: Online | Site URL

Materials and Computational Chemistry Applications on HPC platform

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Online Course on OpenMP Programming

Organized by NSM Nodal Centre for Training in HPC and AI

Event Details
Date: Saturday, October 21, 2023 to Sunday, November 19, 2023
Venue: Online
Organized by: IIT Madras under NSM
 
 
About the Course
This online course introduces participants to OpenMP programming for shared-memory parallelism. Delivered via live lectures and interactive doubt sessions, it covers essential topics in parallel programming using OpenMP.
Topics Covered:
  • Introduction to OpenMP
  • Runtime libraries and Hello World
  • Scope and error checking
  • Data races and critical sections
  • Atomics, reduction, and parallel for constructs
  • Variable scoping: private, shared, default
  • Firstprivate, lastprivate, and threadprivate clauses
  • Loop scheduling and performance tuning
  • Applications: matrix operations and convolution
 
 
Schedule
Each session is 90 minutes long, including Q&A. The final session includes an online exam (MCQ format).
  • October 21 – Introduction
  • October 22 – Runtime Libraries
  • October 28 – Scope and Error Checking
  • October 29 – Data Race and Critical Section
  • November 4 – Atomics and Parallel For
  • November 5 – Variable Scoping
  • November 11 – Advanced Scoping Clauses
  • November 18 – Loop Scheduling
  • November 19 – Applications
  • November 25 – Online Exam
 
 
Instructor
  • Jash Khatri, Software Engineer at Microsoft
 
 
Certificate
Participants who attend at least 8 of the 9 sessions and complete the exam will receive a course completion e-certificate. The exam score will not affect certification.
 
 
Registration
  • Registration is free but mandatory
  • E-meeting details will be emailed to registered participants two days before the course begins
  • Ensure correct name and email for certificate and communication
 
 
Acknowledgments
Logistics support provided by Prof. Karthik Raman and the International Conference Secretariat, Office of Global Engagement, IIT Madras.
 
 
Contact
For more details and updates, visit the official course page.
Location: Online | Site URL