HPC Applications on PARAM Shivay @ IIT(BHU) till date
|
S.No
|
Application Name |
Domain Name
|
Description
|
|
1
|
Quantum Espresso
|
Quantum / Molecular Dynamics
|
Integrated suite for electronic-structure calculations and materials modeling
|
|
2
|
Abinit
|
Material Modeling
|
Calculate optical, mechanical, vibrational and other observable properties of materials
|
|
3
|
CP2K
|
Quantum / Molecular Dynamics
|
Quantum chemistry and solid state physics
|
|
4
|
MOM
|
Weather
|
3D Ocean circulation model designed for studying ocean climate system
|
|
5
|
MpiBLAST
|
Bio-Informatics
|
Discovery of regions of similarity between biological sequences
|
|
6
|
NWChem
|
Computational chemistry
|
Quantum chemical and molecular dynamics functionality
|
|
7
|
WRF
|
Weather
|
NWP system for both atmospheric research & operational forecasting applications
|
|
8
|
LAMMPS
|
Molecular Dynamics
|
Large-scale Atomic/ Molecular Massively Parallel Simulator
|
|
|
ROMS
|
Weather/Ocean
|
Regional Ocean Modeling System (ROMS) is a free-surface, terrain-following, primitive equations ocean model
|
|
10
|
Athena
|
Astro-physics
|
Athena is a grid-based code for astrophysical magnetohydrodynamics (MHD)
|
|
11
|
RegCM
|
Climate Modelling
|
The RegCM system is a community model
|
|
12
|
Nektar++
|
CFD
|
open-source software framework designed to support the development of high performance scalable solvers for partial differential equations using the spectral/hp element method
|
|
13
|
Bowtie2
|
Bio-Infomatics
|
Bowtie 2 is an ultrafast and memory-efficient tool for aligning sequencing reads to long reference sequences.
|
|
14
|
Hmmer
|
Bio-Informatics
|
HMMER is used for searching sequence databases for sequence homologs, and for making sequence alignments
|
|
15
|
OpenFoam
|
CFD
|
OpenFOAM (for "Open-source Field Operation And Manipulation
|
|
16
|
Mummer
|
Bio-informatics
|
MUMmer is a bioinformatics software system for sequence alignment
|
|
17
|
ClustalW
|
Bio-informatics
|
ClustalW is a general purpose DNA or protein multiple sequence alignment program for three or more sequences.
|
|
18
|
FDS
|
CFD
|
Fire Dynamics Simulator is a model developed by National Institute for Standard and Technology that simulates fire and predicts its effects
|
|
19
|
Gromacs
|
Molecular Dynamics
|
GROningen MAchine for Chemical Simulations mainly designed for simulations of proteins, lipids, and nucleic acids.
|
|
20
|
Meep
|
Electromagnetics
|
software package for electromagnetics simulation via the finite-difference time-domain (FDTD) method spanning a broad range of applications
|
|
21
|
Meme
|
Bio-Informatics
|
software toolkit with a unified web server interface that enables users to perform different types of motif analysis
|
|
22
|
SU2
|
CFD
|
software tools written in C++ and Python for the analysis of partial differential equations (PDEs) and PDE-constrained optimization problems on unstructured meshes with state-of-the-art numerical methods
|
DL Frameworks on PARAM Shivay @ IIT (BHU)
|
S.No
|
Frame work Name
|
Environment
|
Description
|
|
1
|
Tensorflow with python 2.7 and 3.6
|
CPU and GPU
|
TensorFlow is an end-to-end open source platform for machine learning /deep learning. It has a comprehensive, flexible ecosystem of tools, libraries and community resources that lets researchers push the state-of-the-art in ML/DL and developers easily build and deploy ML/DL powered applications.
|
|
2
|
Keras with python 2.7 and 3.6
|
CPU and GPU
|
Keras is a high-level neural networks API, written in Python and capable of running on top of TensorFlow. It was developed with a focus on enabling fast experimentation. Being able to go from idea to result with the least possible delay is key to doing good research.
|
|
3
|
Theano with python2.7 and 3.6
|
-
|
Theano is a Python library for fast numerical computation that can be run on the CPU or GPU.
It is a key foundational library for Deep Learning in Python that you can use directly to create Deep Learning models or wrapper libraries that greatly simplify the process |
|
4
|
Intelpython 2.7 and 3.6
|
CPU
|
The Intel® Distribution for Python* is a ready-to-use, integrated package that delivers faster application performance on Intel® platforms.
|
|
5
|
Intel optimized Tensorflow
with IntelPython 2.7 and 3.6 |
CPU
|
TensorFlow* is a widely-used machine learning framework in the deep learning arena, demanding efficient utilization of computational resources. In order to take full advantage of Intel® architecture and to extract maximum performance, the TensorFlow framework has been optimized using Intel® Math Kernel Library for Deep Neural Networks (Intel® MKL-DNN) primitives, a popular performance library for deep learning applications.
|
|
6
|
MiniConda with python 2.7 and 3.7
(tensorflow,theano,pytorch, |
CPU and GPU
|
|