National PARAM Supercomputing Facility

ANNUAL REPORT FY 2015-16

.

Greetings from Director General

I feel extremely pleased and proud to place this exclu-sive report of the activities at National PARAM Super-computing Facility (NPSF) for the financial year 2015-16.

PARAM Yuva-II system, the first hybrid supercomputerin PARAM series at NPSF, C-DAC, Pune, continued to of-fer its services to the scientific and academic community inthe third year of its operation. NPSF reached new heightswith an all time high count of the total number of publica-tions in the peer-reviewed National/International journalsand Ph.D. thesis submitted by users of the NPSF, to namea few.

I congratulate all members of NPSF team for their tireless and unending contribution inproviding support to over 800 users from 72 R&D and academic institutions who are usingPARAM Yuva II system for their research work. The requirement of same is expected togrow manifold in the coming years with the advent of National Supercomputing Mission(NSM) which has been approved by Govt. of India.

NPSF with its earned expertise of over more than two decades has a big and challengingrole to play in the coming years ahead. I extend my best wishes and whole hearted supportto NPSF and its members for all their future endeavors.

I wish all stake holders and users who have been associated with NPSF a very productiveyear ahead.

Prof. Rajat MoonaDirector General, C-DAC

.

Greetings from Executive Director

At the foremost, my sincerest congratulations to all the sci-entists and researchers from all across the country, who havebeen and are using our NPSF resources for their researchneeds. It is indeed gratifying to note how this communityhas grown over the years to reach a sizeable population.With our rich experience in HPC, the future indeed looksbright for C-DAC as we poise ourselves for the next gener-ation leap into petascale and exascale supercomputing sys-tems. At the same time, I am also proud to note that C-DAC is the only organization in the nation offering HPCresources to both academic and research organizations. Themilestones we have crossed and the accolades that we con-tinue to receive are partly due to our perseverance, along

with the support and faith of our parent body, the Department of Electronics and Infor-mation Technology (DeitY), Government of India. It is their unwavering confidence inC-DACs capabilities that has brought us to the position of frontrunner for the highly pres-tigious National Supercomputing Mission (NSM) initiated by the Government of India.

I am extremely hopeful that C-DAC will continue to enhance its strengths, building itscapabilities through experience and collaborations to work on newer and challenging areasthat will make a difference to the nation and its citizens.

Dr. Hemant DarbariExecutive Director, C-DAC, Pune

.

Greetings from Head of Department

This report is a testament to the immense commitment and effort our team has put in op-erating the NPSF. As in the previous years, our team has ensured that the users computingrequirements are met as completely and transparently as possible. During the past year,the NPSF user community has crossed 800+ users and the total number of jobs executedhas risen to 1,92,708. The number of research thesis and publications by our users is aclear testament to our efforts to provide the highest usability and availability levels.

While operating and maintaining a large facility like NPSF is a challenge in terms ofsystem reliability and availability, there was also a good deal of preparatory work that wascarried out in the background to build and provide new services to the HPC community. Iam sure that our users will benefit greatly by this. A good deal of effort was also devoted tothe National Supercomputing Mission (NSM) that was approved this year, and the NPSFteam is excited at the challenges that lie ahead.

We thank our Director General, Executive Director and more importantly, our valuableusers for supporting us in our efforts to provide the best possible supercomputing platform.

HAPPY COMPUTING!

Mr. Vinodh Kumar MAssociate Director & HoD, HPC-I&E, C-DAC, Pune

.

Contents

1 Thriving the HPC 1

2 PARAM Yuva II by Numbers 3

3 Year 2015 - 2016 in Review 5

4 Computing Resources 7

5 Growth in HPC User Community 11

6 Resources Allocation Program 21

7 Major Research Projects 25

8 Ph.D Theses by PARAM Yuva II Users 27

9 Science using PARAM Yuva II 29

10 Visits @ PARAM Yuva II 35

A Projects @ PARAM Yuva II 37

B User’s Experience with Dedicated Slot Booking Facility 49

C Picture Gallery 53

.

1

Thriving the HPC

C-DAC is an R&D organization established with the primary objective of developing asupercomputer with a capability of one giga, or one billion, floating point operations asecond (1 Gflops) in the early 1990s. Christened as PARAM 8000, it set the platform fora whole series of parallel computers, called the PARAM series of supercomputers, overthe years. In 1998, PARAM 10000 with 100 GFlops peak performance set the path forfuture developments to come. With the commissioning of PARAM Padma, the Tera Flop(thousand billion Flops) barrier was broken in 2002 with a peak speed of 1 TFlop. Thenext one in this series was PARAM Yuva (henceforth referred as PARAM Yuva I), whichwas built and launched in 2008. It ranked 69th in the Top500 list released in November2008 at the Supercomputing Conference in Austin, Texas, United States.

Figure 1.1: HPC evolution @ C-DAC

PARAM Yuva I relied on high-speed 10 gigabits per second (Gbps) system area networkcalled PARAM Net-3, developed indigenously by C-DAC. This HPC cluster was built withnodes designed around state-of-the-art architecture known as x86 based on Quad Core pro-cessors. In all, PARAM Yuva I, in its complete configuration, had 4,608 cores of Intel Xeon7350 processors called Tigerton with a clock speed of 2.93 gigahertz (GHz). The system

1

had a sustained performance of 37.8 TFlops and a peak speed of 54 TFlops. In order tokeep abreast with the recent trends in HPC with the accelerator/co-processor technology,an upgrade of PARAM Yuva was planned. This upgraded system called PARAM Yuva II,launched in February 2013 is among the latest addition to the series of prestigious PARAMseries of supercomputers built in India. PARAM Yuva II is among the first HPC systems inthe country using Intel Xeon Phi along with Intel Xeon for achieving its computing power.With this launch, C-DAC also becomes the first R&D institution in India to cross the 500TF milestone.

C-DAC had set up a National PARAM Supercomputing Facility (NPSF) in 1998 atC-DAC, Pune to facilitate the access to HPC resources for researchers around the countryrequired to solve compute intensive problems. The users from various Universities, IITsand other R&D institutions have the advantage of the reliability and availability associatedwith National Knowledge Network for accessing computing resources at NPSF. The scien-tific community use this computing facility through the Technical Affiliate Scheme of NPSF,C-DAC. Under this, the Chief Investigator (Faculty/Scientist at University/Institute/R&DLab) enrolls as Technical Affiliate, the researcher along with his/her student(s)/collaborator(s)can get user accounts on NPSF resources and avail computing time for their research work.Prospective users can send their queries to npsfhelp@cdac.in.

This report documents the activities of NPSF undertaken during FY 2015-16.

PARAM Yuva: Operational Year 2008-2012, Peak Perf. 54 TFlop/s, Highest Rank in Top500 69

PARAM Yuva II:Operational from Year2013, Peak Perf. 529.4 TFlop/s,Highest Rank in Top500 69

2

2

PARAM Yuva II by Numbers

Facts &Figures

8 February, 2013 PARAM Yuva II dedicated to Nation.

529.4 Tera Flops is the Theoretical peak performance.

386.7 Tera Flops is the Sustained performance.

1,760.20 MFlops per Watt Energy efficiency.

30,056 Computing cores.

221 Computing nodes .

Highlights

1,92,708 Jobs completed processing.

251 Rank as per November, 2015 Top500 list.[Highest Rank achieved in Top500 supercomputer across globe :69 in June, 2013 Top500 http://www.top500.org ]

96 Rank as per November, 2015 Green500 list.[Highest Rank achieved in Green500 supercomputer across globe :44 in November, 2013 Green500 http://www.green500.org ]

812 Users.

72 Institutions.

221 Projects.

21 Completed Ph.D’s.

118 Publications.

Increase in the peak compute power from 54 Teraflops to 529.4 Teraflops has been achieved in the samepower envelope as that of PARAM Yuva

3

.

4

3

Year 2015 - 2016 in Review

2015

May

Maintenance activity of PARAM Yuva II undertaken from May 5th to 7th,2015 (1 day 23 hours).Major activities performed during maintenanceare Intel Manycore Platform Software Stack (Intel MPSS) upgradation,installation of Intel(R) Parallel Studio XE 2015, network configurationand scheduler policy changes.

June

HPC workshop on ”Performance optimization and parallelization tech-niques” was organized by NPSF on June 15, 2015 at C-DAC Pune. 20+C-DAC members participated in the workshop and got exposure to var-ious optimization techniques.

July

HPC workshop on ”Hands-on sessions on performance optimizationtechniques, performance analyzing and profiling tools” was organizedby NPSF on July 03, 2015 at C-DAC, Pune. 20+ C-DAC membersparticipated in the workshop and got hands-on experience of variousoptimization techniques and performance analyzing and profiling tools.

HPC workshop on ”Parallel Computing, performance optimizationtechniques, performance analyzing and profiling tools” was organized byNPSF along with IISER Mohali, on July 14-15, 2015 at IISER Mohali.More than 35 participants from research institutions/organizations likeIISER, INST, NABI, DRDO participated in the workshop and gotexposure and hands-on experience on parallel computing, performanceoptimization techniques, performance analyzing and profiling tools.

August

On August 13, 2015, Mr. Pankaj Dorliker delivered invited talk on ”Com-puter Architecture for Scientific Computing” to the students of Savit-ribai Phule Pune University. The speaker of the talk was invited by Dr.Vaishali Shah, Assist.Prof,CMS Dept.,S. P.Pune University.

5

SeptemberOn September 11, 2015, Mr. Y. S. Swarup delivered invited talk on”HPC Cooling Technologies” at ACR TrendZ 2015 in Pune, organizedby ISHRAE.

December

On December 16, 2015, Mr. Y. S. Swarup delivered invited talk on”HPC Technologies” at Govt. college of Engg, Karad, as a part ofFaculty Development Program.

Introduced Dedicated Slot Booking for slots in chunks of 14 hrs55 minutes duration, on December 22 for the period from January 11 toMarch 07, 2016.

2016

January

On January 22, 2016, Mr. Y. S. Swarup delivered invited talk on ”HPCTechnologies & Job opportunities” to the students of SKBR College, Am-lapuram (Andhra Pradesh). Students got exposure of HPC Technologies.

Visit to Institute of Physics (IOP), Bhubaneswar, by Dr. SandeepJoshi & Dr. Venkatesh Shenoi during January-February 2016, as part ofPARAM Yuva II promotional activities.

February

On February 13, 2016, Ms. Nisha Agrawal delivered invited talkon ”Introduction to OpenCL Computing” for faculties from variousengineering institutes of Maharashtra at Pune Institute of ComputerTechnology (PICT), Pune. The talk was delivered as a part of facultydevelopment program, upon invitation from PICT, Pune.

As a part of National Science Day celebration at C-DAC on February28, 2016, NPSF team participated in the event and showcased theactivities related to PARAM Yuva II. Around 1496 visitors (Studentsfrom various colleges and schools) from Pune and nearby districts likeAhmednagar, Satara, Sangli and Kolhapur enjoyed the technical sessionsand walk-through of PARAM Yuva-II.

March

Provided PARAM Yuva II computing resources support for InternationalHigh Performance Computing (IHPC) competition as part of Techkriti16 organized by IIT, Kanpur between March 7-11 2016.

As we step into the early phase of the implementation of the National Supercomputing Mission (NSM), theinputs from the user community across various domains in terms of the requirements of the computationalresources, the storage capacity, I/O behavior of their applications etc. have been collected. Valuable inputsrecieved from users, would help us in planning the future systems as well as formulating the usage policies.

6

4

Computing Resources

Figure 4.1: A view of the computing facility

Foursubclusters

Subcluster 1

220 nodes cluster of Intel server system R2000GZ with

Dual socket Intel Xeon E5 2670 (Sandy Bridge) Processor per node

Eight CPU cores per socket, 2.6 GHz

Two Intel Xeon Phi 5110P per node

Infiniband FDR interconnect

Partitions: TESTp, FDRp, BIGJOBp, MICp, SDSp, DSBFp

7

Subcluster 2

Over 100+ nodes cluster of HP Proliant DL580 G5 with

Quad socket Intel Xeon X7350 Processor per node

Four CPU cores per socket, 2.93 GHz

System interconnects: PARAMNet3, Infiniband DDR

Partition: DDRp

Subcluster 3

Four nodes cluster of Supermicro SuperServer 1027GR-TRF with

Dual socket Intel Xeon E5 2650 (Sandy Bridge) Processor per node

Eight CPU cores per socket, 2.6 GHz

Two NVIDIA GPU Tesla M2090 per node

Infiniband FDR interconnect

Partition: GPUp

Subcluster 4

Supermicro 4U AMD SR5690 SMP server with 64 cores

Quad socket AMD Opteron 6276 Processor

Sixteen CPU cores per socket, 2.3 GHz

512 GBytes of RAM

Partition: (grouped with) GPUp

Storage

HPC Scratch area with 10 GB/s write bandwidth over Parallel File

System

Reliable User Home Area: 100TB

Backup: 400TB (native capacity)

Software

Operating System: CentOS v6.2, Kernel v2.6.32-220

Intel Cluster Studio XE 2013

PGI Cluster Development Kit

Applications

Libraries and software for file formats, data bases and math

Many scientific applications for material science/quantum chemistry,

molecular modelling, fluid dynamics, climate modelling and circuit

simulations and many more like aerospace engineering.

8

The cluster partitions have been created in order to improve the quality of service.

Partitions and Queues:

The resources on PARAM Yuva II are grouped into homogeneous groups known as par-titions. Table-4.2 shows the summary of partitions and their mapping to job submissionqueues.

Table 4.2: Summary of queues and partitions on PARAM Yuva II

Partitions Queue Wall Time Limit Accelerator(s) inthe nodes in thepartition

FDRp batch 7 Days Xeon PhiBIGJOBp batch 7 Days Xeon PhiTESTp TESTq 2 Hours Xeon PhiGPUp GPUq ∗ 7 Days GPUMICp MICq 7 Days Xeon PhiDSBFp DSBFq † 15 Days Xeon PhiSDSp§ SDSq † 14 Hours 55

Minutes ‡Xeon Phi

Various queues ensures a spectrum of quality of service according to the resource require-ment of the users for different computing exercises.

• With the availability of TESTp partition, the users get resources without having towait longer to run the test jobs before the actual job runs. Currently the maximumallowed walltime for TESTq queue is 2 Hrs per job.

• The queue wait time for the jobs with resource request of more than 64 cores hasbeen reduced considerably with the availability of BIGJOBp partition

• The resources in the SDSp partition are primarily for running the production jobson daily basis for a fixed duration as per the commitment to different users. Theresources in this partition during their idle time have been made available to otherusers for reservation through Dedicated Slot Booking Facility (DSBF).

∗Queue for jobs with GPU nodes/SMP node.†Queue for jobs on resources with advanced reservation.‡Idle period of the committed resources (on daily basis for 7 consecutive days).§Partition with committed resources for production jobs.

9

PARAM Yuva II availability: (Period: Apr. 1, 2015 - Mar. 31, 2016) [350 Days]

• Uptime: 341 Days

• Maintenance Period: 9 Days

- May 05, 2015, 11:37 AM May 07, 2015, 11:00 AM [1 Day, 23 Hrs]

- July 08, 2015, 11:30 AM July 15, 2015, 09:00 PM [7 Days, 9 Hrs]

• System uptime: 97%

Total compute nodes 290( 221 nodes of PARAM Yuva II + some preserved old nodes)Intel Xeon Phi 5110P with 60 coresMore than 49 open source scientific applications/libraries/tools made available77% of total downtime was due to the cluster ecosystem(power subsystem) failure

10

5

Growth in HPC User Community

Projects & Users (as of 31 March 2016)

• Number of projects : 221

• Number of users: 812 (across 72 Institutions)

• Number of PhD students: 141

Users across Institutions

Table 5.1: Users across Academic InstitutionsAcademic Institutions No. of UsersAhmednagar College 1Amity University 1Aligarh Muslim University 5Anna University 2BITS Pilani, Hyderabad Campus 2CMR College of Engg. & Tech. 2Carnegie Mellon University 1College of Engineering, Pune 2Central Univ. of Bihar 1Central Univ. of Gujarat 3Delhi University 2GLA University, Mathura 1Goa University, Goa 2Govt. College, Tonk 1Guru Nanak Dev University 1Gujarat Technological University 1Himachal Pradesh University 3IIA, Bangalore 12IIIT, Hyderabad 3IIIT, Delhi 4IISc, Bangalore 7IISER, Pune 51IISER, Mohali 1IISER, Thiruvananthapuram 3

Continued on next page

11

Table 5.1 – Continued from previous pageAcademic Institutions No. of UsersIIT Bombay 178IIT Bhubaneswar 2IIT Delhi 8IIT Guwahati 23IIT Gandhinagar 10IIT Hyderabad 16IIT Jodhpur 8IIT Kanpur 23IIT Kharagpur 7IIT Patna 5IIT Ropar 8INST, Mohali 8JMI University 1Jiwaji University 3JNU 2Manipal University 2MIT Pune 1NIT Calicut 1NIT Rourkela 1Panjab University 2PJTSAU, Hyderabad 1University of Rajasthan 1RTM Nagpur University 2SASTRA University, Thanjavur 3PDU Shekhawati Univ., Sikar 1SRM University 3St. Xavier’s College, Ahmedabad 1SP Pune University 32VNIT Nagpur 1Total 466

Table 5.2: Users across research institutionsResearch Institutions No. of UsersBARC, Mumbai 1CBS, Mumbai 2CIFRI, Kolkata 2C-DAC 123CECRI, Karaikudi 4E-teacher 2GARUDA 157IASST, Guwahati 4ISRO 5IUCAA, Pune 7JNCASR, Bangalore 10

Continued on next page

12

Table 5.2 – Continued from previous pageResearch Institutions No. of UsersNABI, Mohali 1NCL, Pune 6NCRA, Pune 6NIC 2PRL, Ahmedabad 3RRI, Bangalore 3SINP, Kolkata 2Vijay Kumar Foundation, Gurgaon 6Total 346

PARAM Yuva II System utilization:

Cluster Utilization : April 1, 2015 - March 31, 2016

Cluster load : April 1, 2015 - 31 March 31, 2016

The maintenance activity of PARAM Yuva II accounts for the gaps in the months of May(1 day 23 hours) and July (7 days 9 hours from July 08) in the utilization graph (top).

13

There was a partial shutdown of PARAM Yuva II (some of the nodes) during theAugust to November due to issues related to power and cooling infrastructure. Thepartial shutdown during this period, is reflected in the depletion of CPU cores from thecomplementary data from Ganglia (bottom).

Job Queues:

Running Jobs (Active Jobs)

PARAM Yuva II - Active jobs April 1, 2015 - March 31, 2016

Idle Jobs (Jobs waiting in queue to start running)

PARAM Yuva II - Idle jobs April 1, 2015 - March 31, 2016

From the figures above, we see that about 100 jobs are running and equal number of jobsare always in queue waiting for their turn to start running. This indicates the need formore resources.

There was a partial shutdown of PARAM Yuva II (some of the nodes) from August toNovember due to issues related to power and cooling infrastructure. The partial shutdownduring this period is reflected as the increase in the number of jobs in the queue, waitingfor their turn to start running.

14

CPU Utilization (Period: April 1, 2015 - March 31, 2016)

CPU Time utilization vs no. of cores

Job Size (CPU cores) across application domains

9 Jobs used more than 1024 cores.Home grown code of Seismic data processing group,C-DAC, Pune, has scaled upto 2496 cores of PARAMYuva II.

15

CPU Utilization (Period: April 1, 2015 - March 31, 2016)

Institute wise CPU utilization in (%)

CPU time utilization in (%) across application domains

16

Job

Sta

tist

ics

(Per

iod:

Apri

l1,

2015

-M

arch

31,

2016

)

17

All Users:

Number of Jobs = 48,094 (Period: April 1, 2015 - March 31, 2016)

Total Number of Jobs = 1,92,708 (Period: February 19, 2013 - March 31, 2016)

Jobs across Domains

Table 5.3: Jobs across Domains

Domain JobsAtomic & Molecular Science 228Climate & Environment 4734Material Science 24231Complex systems & Statistical Physics 1432Astronomy & Astrophysics 34CFD 791Chemical Sciences 2066Bio Sciences 1033Geo Sciences 1359Structural/Engineering Mechanics 1340Computational Sciences 10846Total 48094

Storage usage statistics:

The statistics of the storage on PARAM Yuva II is summarized in the table below. Thestatistics of the home area occupancy, the change in the size of the data stored and thechange in the number of files (added/modified) are shown in the plots below.

Every user of PARAM YuvaII has a storage quota allocated. Total of such quotaallocations was reached 96 % of the available storage space. In order to reduce the storage

18

allocations, the quota of the inactive users was reduced to a minimum value (slightlygreater than individual home area occupancy) and now the quota allocations has reached176.78 TB which is 89.51 % of the total available storage space.This is an indicator for theexpansion of the storage. The activity has been planned in the coming year.

Besides the default quota allocations, an additional quota is allocated to user asper the request for fixed short durations. Also it is to be noted that most of the user filesin the home area are the small files, however it is the large files which constitutes themajority of the storage capacity usage. The storage is divided into home area and highperformance scratch area as mentioned in the compute resources. It has been observedthat about 8000 (16.6 %) of the jobs have used the scratch area available for data staging.

Table 5.4: Variation of home area in the storage.

Date Size (in TB) No. of files13 Oct. 2015 83.37 61,14,173631 Mar. 2016 94 13,02,66,928

19

User Support Calls:

The NPSF-Help team handles about 112 user support calls every month. The statistics forthe last one year is shown below. The mode of extending the support to the users include,telephonic support, shared screen sessions, e-mail and at times visits by the users. Thedata used for this statistics are the ones primarily gathered through the e-mail supportcalls.

In FY 2015-16 : User’s added : 123 ; Institution added : 16 ; Jobs Processed : 48094% of max. cores(513-1024 cores) used by Climate & Environment application domain

20

6

Resources Allocation Program

The allocation program named Dedicated Slot Booking Facility (DSBF) was introducedfor the users to offer better quality of service over and above the usual batch processingsystem. This facility helps the users to plan their computing exercises over an extendedperiod of time as the compute resources are committed for their jobs during these slots.This comes with the advantage of not having to wait for the jobs to start as in thebatch queue as long as they have not exhausted the resources committed to them. Theprimary aim of this scheme is to encourage users towards capability computing and scalingexercise of their applications, keeping in mind the preparedness required for the Peta scalecomputing era. However, at present the users are permitted to run a large number of smalljobs (capacity computing) also towards the efficient utilization of their slots.

Under this scheme, the users can book a slot¶ for a maximum of 15 days, requesting forresources up to 64 nodes‖. These dedicated slots are announced periodically and the slotbooking facility is made available through NPSF portal https://npsf.cdac.in. Theusers can book the slots on first come, first serve basis. The eligibility criteria for bookingthe slot is specified in the announcement of the slot booking well in advance in order toensure fairness across the user community in availing the slots under DSBF. The users areexpected to submit a detailed report of the utilization of the slot and the activity carriedout in the given format.

These slots are available (in chunks for a duration of less than 24 Hrs) with computeresources of 64 nodes on consecutive days starting from a particular date and time fora specified period of time. These slots could be used for running jobs with checkpointenabled applications in order to restart the interrupted job at a later point of time. Therequest for immediate resources from users were accommodated in these slots on a caseto case basis as per the requirement. In the due course of time, several of the users haveconfided that they would be able to use these slots effectively for their jobs. In view ofthis, these slots were brought under the purview of DSBF.

The table∗∗ 6.1 gives a summary of the slots under DSBF during 2015-16.

¶The duration of the slot is given in dd:hh:mm:ss format.‖1 node = 16 CPU cores.∗∗The users are mapped to project(s) and every project has a Chief Investigator and the CPU time is

credited to/debited from their respective project account. This applies to CPU utilization for the jobsthrough batch processing as well as DSBF.

21

Tab

le6.

1:Sum

mar

yof

the

uti

liza

tion

ofded

icat

edsl

ots

Use

rC

hie

fIn

vest

igato

rIn

stit

uti

on

Dom

ain

Sta

rtT

ime

Du

rati

on

#N

od

es

2016

Mr.

Ankit

Mah

ato

Mr.

Ankit

Mah

ato

IIT

Kan

pur

Com

p.

Sc.

2016

-03-

1112

:00:

00:0

2:12

:0:0

2M

r.A

nkit

Mah

ato

Mr.

Ankit

Mah

ato

IIT

Kan

pur

Com

p.

Sc.

2016

-03-

0710

:00:

00:0

4:7:

12:0

1

Mr.

Sag

arK

hav

nek

arD

r.A

vin

ash

Kal

eC

BS

Mum

bai

Bio

Sc.

2016

-02-

2918

:00:

00:0

7:0:

0:0

64M

r.Sag

arK

hav

nek

arD

r.A

vin

ash

Kal

eC

BS

Mum

bai

Bio

Sc.

2016

-02-

2218

:00:

00:0

7:0:

0:0

64M

s.R

icha

Ras

togi

Ms.

Ric

ha

Ras

togi

C-D

AC

Pune

Geo

Sc.

2016

-02-

2212

:00:

00:0

0:4:

0:0

156

Ms.

Ric

ha

Ras

togi

Ms.

Ric

ha

Ras

togi

C-D

AC

Pune

Geo

Sc.

2016

-02-

2216

:00:

00:0

0:5:

0:0

128

Mr.

Subra

hm

anya

mS

Dr.

Pra

senji

tG

hos

hII

SE

RP

une

Mat

eria

lSc.

2016

-02-

1518

:00:

00:0

7:0:

0:0

64M

s.T

anm

aya

Kar

mar

kar

Ms.

Tan

may

aK

arm

arka

rE

-tea

cher

Com

p.

Sc.

2016

-02-

1500

:00:

0:0

7:12

:0:0

1M

r.R

ohit

Bab

arD

r.M

ukul

Kab

irII

SE

RP

une

Mat

eria

lSc.

2016

-02-

0818

:00:

00:0

7:0:

0:0

64M

r.D

ebas

his

hD

asD

r.Subhra

dip

Ghos

hII

TG

uw

ahat

iM

ater

ial

Sc.

2016

-02-

0118

:00:

00:0

7:0:

0:0

64

Ms.

Tan

may

aK

arm

arka

rM

s.T

anm

aya

Kar

mar

kar

E-t

each

erC

omp.

Sc.

2016

-01-

250:

8:55

:038

:9:5

0:0

4M

r.A

shis

Kundu

Dr.

Subhra

dip

Ghos

hII

TG

uw

ahat

iM

ater

ial

Sc.

2016

-01-

2518

:00:

00:0

7:0:

0:0

64M

r.C

han

dan

Kr.

Sin

ghD

r.M

ukul

Kab

irII

SE

RP

une

Mat

eria

lSc.

2016

-01-

1818

:00:

00:0

7:0:

0:0

64M

r.Y

ogee

shw

arA

jjuga

lD

r.R

.T

hen

mal

arch

elvi

IIT

Hyder

abad

Bio

Sc.

2016

-01-

1118

:00:

00:0

7:0:

0:0

642015

Ms.

Tan

may

aK

arm

arka

rM

s.T

anm

aya

Kar

mar

kar

E-t

each

erC

omp.

Sc.

2015

-12-

3120

:30:

00:0

0:3:

30:0

4M

r.A

bhis

hek

Sri

vast

avM

s.R

icha

Ras

togi

C-D

AC

Geo

Sc.

2015

-12-

1718

:00:

00:0

0:12

:0:0

64

Dr.

San

dee

pK

.Jos

hi

Dr.

San

dee

pK

.Jos

hi

C-D

AC

Com

p.

Sc.

2015

-09-

0218

:00:

00:0

0:15

:50:

064

Dr.

San

dee

pK

.Jos

hi

Dr.

San

dee

pK

.Jos

hi

C-D

AC

Com

p.

Sc.

2015

-09-

0118

:00:

00:0

0:15

:50:

064

Mr.

Vai

bhav

Kaw

are

Dr.

Kav

ita

Jos

hi

NC

LP

une

Chem

ical

Sc.

2015

-06-

1517

:00:

00:0

7:0:

0:0

64M

r.Subra

hm

anya

mS

Dr.

Pra

senji

tG

hos

hII

SE

RP

une

Mat

eria

lSc.

2015

-06-

0817

:00:

00:0

7:0:

0:0

64M

r.Subra

hm

anya

mS

Dr.

Pra

senji

tG

hos

hII

SE

RP

une

Mat

eria

lSc.

2015

-06-

0117

:00:

00:0

7:0:

0:0

64

Con

tin

ued

onn

ext

page

22

Tab

le6.

1–

Con

tin

ued

from

prev

iou

spa

geU

ser

Chie

fIn

vest

igato

rIn

stit

uti

on

Dom

ain

Sta

rtT

ime

Du

rati

on

# Nod

es

Pro

f.Shri

dhar

R.

Gad

reP

rof.

Shri

dhar

R.

Gad

reII

TK

anpur

Chem

ical

Sc.

2015

-05-

2517

:00:

00:0

7:0:

0:0

64M

r.San

gkha

Bor

aD

r.P

.P

adm

aK

um

arII

TG

uw

ahat

iC

hem

ical

Sc.

2015

-05-

1817

:00:

00:0

7:0:

0:0

64D

r.A

rnab

Mukher

jee

Dr.

Arn

abM

ukher

jee

IISE

RP

une

Bio

Sc.

2015

-05-

1117

:00:

00:0

7:0:

0:0

64D

r.A

nja

liK

shir

saga

rD

r.A

nja

liK

shir

saga

rS.

P.

UniP

une

Mat

eria

lSc.

2015

-05-

0417

:00:

00:0

7:0:

0:0

64

Dr.

R.

Then

mal

arch

elvi

Dr.

R.

Then

mal

arch

elvi

IIT

Hyder

abad

Bio

Sc.

2015

-04-

2717

:00:

00:0

7:0:

0:0

64M

r.A

shis

Kundu

Dr.

Subhra

dip

Ghos

hII

TG

uw

ahat

iM

ater

ial

Sc.

2015

-04-

2017

:00:

00:0

7:0:

0:0

64M

r.A

shis

Kundu

Dr.

Subhra

dip

Ghos

hII

TG

uw

ahat

iM

ater

ial

Sc.

2015

-04-

1317

:00:

00:0

7:0:

0:0

64M

r.N

andha

Kum

arD

r.P

rase

nji

tG

hos

hII

SE

RP

une

Mat

eria

lSc.

2015

-04-

0617

:00:

00:0

7:0:

0:0

64

Mr.

Nan

dha

Kum

arD

r.P

rase

nji

tG

hos

hII

SE

RP

une

Mat

eria

lSc.

2015

-03-

3017

:00:

00:0

7:0:

0:0

64

Tot

ald

edic

ated

slot

sin

FY

2015

-16

:30

23

.

24

7

Major Research Projects

This is the list of major research projects†† based on the research publication/s in highimpact journals from the work that has been carried out on PARAM Yuva II.

Structure and dynamics of RMA duplexes comprising trinucleotide repeatexpansionDr. Thenmalarchelvi Rathinavelan, IIT, Hyderabad

Ab initio Molecular Dynamics simulation of Ionic Liquid doped PolymerElectrolyte Membranes and Platinum Electrode InterfaceDr. Anurag Prakash Sunda, Pandit Deendayal Upadhyay Shekhawati University, Sikar,Rajasthan

Electronic structure calculations of semiconductorProf. S. V. Ghaisas, S. P. Pune Pune University, Pune

Multiscale simulation of shear of miceller systemsDr. Apratim Chatterji, IISER, Pune

Chalcogenides nanostructures for catalytic and electrochemical applicationsDr. P Murugan, CSIR-Central Electrochemical Research Institute, Karaikudi, Tamil Nadu

Research work on nano-materialsDr. Vijay Kumar, Dr. Vijay Kumar Foundation, Gurgaon

Quantum chemical studies on understanding the interactions of molecules andmolecularclusters with graphyne and graphdiyneDr. R. S. Swathi, IISER, Thiruvananthapuram

Electronic structure and scattering dynamicsDr. Aditya Panda, IIT, Guwahati

Materails Modelling at Different Length and Time ScalesDr. Mukul Kabir, IISER, Pune

Study of Structural, Electronic and Magnetic Properties of NanomaterialsDr. Mrinalini Deshpande, HPT Arts and RYK Science College, Nasik

††Please refer Appendix A for the complete list of projects.

25

26

8

Ph.D Theses by PARAM Yuva IIUsers

1. Transversal Pattern Formation in Shallow Non-adiabatic Packed Bed Re-actors (April, 2015)Student: Mr. K. Narendiran, Dept. of Chemical Engineering, IIT, BombaySupervisor: Prof. Ganesh A. Viswanthan

2. Ab-initio study of undoped silicon nanoclusters and graphene for magneticproperties- Role of vacancies (June, 2015)Student: Ms. Priya Francis, Dept. of Electronic Science, S. P. Pune UniversitySupervisor: Prof. S. V. Ghaisas,

3. Electronic Structure and Optical Properties of pi-conjugated Systems:Oligoacenes and Trigonal Zigzag Graphene Nanodisks (July, 2015)Student: Ms. Himanshu Chakraborty, Dept. of Physics, IIT, BombaySupervisor: Prof. Alok Shukla

4. Theoretical Studies of atomic and electronic structure of metal dopedsemiconductor clusters and their vibrational Properties ( August, 2015)Student: Ms. Stuti Jaiswal, VKF, Gurgaon and Sunrise University, Alwar, RajasthanSupervisor: Prof. Vijay Kumar (VKF, Gurgaon)

5. Ab-initio calculations for determining the diffusion barriers for Cd,Te andSulfur on CdTe <111>surface (September, 2015)Student:Ebadollah Naderi, Dept. of Physics, S. P. Pune UniversitySupervisor: Prof. S. V. Ghaisas, Dept. of Electronic Science

6. Electronic, structural and finite temperature studies of nano structuredmaterials using ab-initio methods (03 September, 2015)Student: Mr. Vaibhav Kaware, S. P. Pune University,PuneSupervisor: Prof. D.G. Kanhere and Prof. Anjali Kshirsagar

7. Protein thermal stability, conformational dynamics and solvent properties:insights with atomistic molecular dynamics simulations (October, 2015)Student:Mr. Prathit Chatterjee, National Chemical Laboratory, PuneSupervisor: Dr. Neelanjana Sengupta

8. Evaluation of TanDEM-X interferometric digital elevation models ob-tained over various terrains (October/November, 2015)

27

Student:Ms. Rinki Deo, Centre for Studies in Resource Engineering, IIT, BombaySupervisor: Prof. Y. S. Rao

9. DNS studies of the boundary layer on a low pressure turbine blade at highincidence (27 November, 2015)Student:Mr Rajesh Ranjan, Engineering Mechanics Unit, JNCASR, BangaloreSupervisor: Prof. Roddam Narasimha

10. Developments of Algorithms for Accurate Energetics and Spectra ofMolecular Aggregates within Fragmentation Approach ( 11 January, 2016)Student : Nityananda Sahu, S. P. Pune University, PuneSupervisor : Professor Shridhar R. Gadre

11. Atomistic investigation of polymer electrolyte membrane nanostructureand dynamics of molecular transport in fuel cells (January, 2014)Student: Mr. Anurag P. Sunda, Dept. of Chemistry, IISER, PuneSupervisor: Prof. Arun Venkatanathan

12. Ab initio Calculations of Optical Properties of Clusters (June, 2014)Student: Mr. Ravindra L. Shinde, Dept. of Physics, IIT, BombaySupervisor: Prof. Alok Shukla

Total number of PhD’s in FY 2015-16 : 12 (included 2 number of PhDs from 2014, as were not includedin FY 2014-15)

28

9

Science using PARAM Yuva II

Publications by NPSF users

Publications in Peer-Reviewed National and International Journals (with theirimpact factor)

Following publications resulted from PARAM Yuva II usage by its users. The publicationsare listed by the impact factors of the journal they are published in. The impact factor(IF) of an academic journal is a measure reflecting the average number of citations torecent articles published in the journal.

Nucleic Acids Research (9.112)

Bharathi Reddy Kunduru, Sanjana Anilkumar Nair and Thenmalarchelvi Rathinavelan,EK3D: an E. coli K antigen 3 dimensional structure database, Nucl. Acids Res. 44 (D1),D675, (2016).

Journal of Material Chemistry (7.443)

Anurag P. Sunda, Ammonium-based Protic Ionic Liquid Doped Nafion Membrane asAnhydrous Fuel Cell Electrolyte, J. Material Chem. A 3, 12905 (2015).

Carbon (6.196)

Priya Francis, Chiranjib Majumder and S. V. Ghaisas, The nonchalant magnetic momentin Graphene, Carbon 91, 358 (2015).

Macromolecules (5.8)

Amruta Kulkarni, Ashish Lele, Swaminathan Sivaram, P. R. Rajamohanan, SachinVelankar and Apratim Chatterji, Star Telechelic Poly(l-lactide) Ionomers, Macromolecules48(18), 6580 (2015).

Journal of Physical Chemistry C (4.772)

J. Karthikeyan, V. Kumar and P. Murugan, The Role of Valence Electron Concentrationin Tuning the Structure, Stability, and Electronic Properties of Mo6S 9-xIx Nanowires, J.

29

Phys. Chem. C 119, 13979 (2015).

Bheema Lingam Chittari and Vijay Kumar, Ab Initio Studies of Segregation, Ordering,and Magnetic Behavior in (Fe-Pt)n, n = 55 and 147: Design of Fe75Pt72 Nanoparticle. J.Phys. Chem. C 119, 11062 (2015).

S. Chandra Shekar and R. S. Swathi, Cation Interactions and Rattling Motion throughTwo-Dimensional Carbon Networks: Graphene vs Graphynes, J. Phys. Chem. C 119,8912 (2015).

Harikrishna Sahu and Aditya N. Panda, Helical and Non-helical Structures of Vinylene-andAzomethine-linked Heterocyclic Oligomers: A Computational Study of Conformation-dependent Optoelectronic Properties, J. Phys. Chem. C 119(40), 22855 (2015).

Mukul Kabir, and Krystyn J Van Vliet, Kinetics of Topological Stone-Wales DefectFormation in Single Walled Carbon Nanotubes, J. Phys. Chem. C , (2015). (Accepted)

Physical Chemistry Chemical Physics (4.493)

Manasi S. Mahabal, Mrinalini D. Deshpande, Tanveer Hussain and Rajeev Ahuja, SensingCharacteristics of a Graphene-like Boron Carbide Monolayer towards Selected Toxic Gases,Phys. Chem. Chem. Phys. 16, 3551 (2015).

Journal of Nanostructure in Chemistry (3.84)

S. Chopra and Rai, B., DFT/TDDFT study of electronic and optical properties of Surfacepassivated Silicon nanocrystals, Sin (n= 20, 24, 26 and 28) , J. Nanostruct. Chem., 5, 195(2015).

Physical Review B (3.736)

Bheema Lingam Chittari and V. Kumar, Atomic structure, alloying behaviour, andmagnetism in small Fe-Pt clusters, Phys. Rev. B (2015). (Accepted)

Deepika, T. J. Dhilip Kumar, Alok Shukla and Rakesh Kumar, Edge configurational effecton band gaps in graphene nanoribbons, Phys. Rev. B 91, 115428 (2015).

T. Basak, H. Chakraborty, and A. Shukla, Theory of linear optical absorption in diamondshaped graphene quantum dots, Phys. Rev. B 92, 205404 (2015).

Chemical Physics and Physical Chemistry (3.419)

S. Chopra, Study of electronic, optical absorption and emission in pure and metal deco-rated Graphene nanoribbons (C29H14-X): First principles calculations, ChemPhysChem.16(9), 1948 (2015).

Kulkarni, M. and Mukherjee A., Computational Approach to Explore the B/A JunctionFree Energy in DNA, ChemPhysChem 17(1), 147 (2016).

30

Journal of Physical Chemistry B (3.302)

Subrata Paul and Sandip Paul, Exploring the Counteracting Mechanism of Trehalose onUrea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study, J. Phys.Chem. B 119, 9820 (2015).

Bhanita Sharma and Sandip Paul, Understanding the Role of Temperature Change andthe Presence of NaCl salts on Caffeine Aggregation in Aqueous Solution: From Structuraland Thermodynamics Point of View, J. Phys. Chem. B 119, 6421 (2015).

Subrata PaulandSandip Paul, Mechanism of Hydrotropic Action of Hydrotrope SodiumCumene Sulfonate on the Solubility of Di-t-Butyl-Methane: A Molecular DynamicsSimulation Study, J. Phys. Chem. B120(1), 173 (2016).

K. R. Ramya, Praveen Kumar and A. Venkatnathan, Molecular Simulations of Anion andTemperature Dependence on Structure and Dynamics of 1-hexyl-3-methylimidazoliumIonic Liquids, J. Phys. Chem. B 119, 14800 (2015).

New Journal of Chemistry (3.086)

M. M. Deshmukh, S. R. Gadre and E. J. Cocinero, Stability of Conformationally LockedFree Fructose: Theoretical and Computational Insights, New J. Chem. (2015). (Accepted)

Journal of Chemical Physics (2.952)

Nalini Gurav, Anant Kulkarni, Shridhar Gejji, and Rajeev Pathak, CH3OH...(H2O)n[n=1-4] clusters in external electric fields, J. Chem. Phys. 142, 214309 (2015).

Journal of Physics D (2.721)

Debashish Das and Subhradip Ghosh, Density Functional Theory based comparative studyof electronic structure and magnetic properties of ACr2O4 (A=Mn,Fe,Co,Ni) compounds.J. Phy. D: Applied Physics 48, 425001 (2015).

Journal of Physical Chemistry A (2.693)

S. S. Rao, N. B. Bejoy and S. P. Gejji. Hydrogen Bonding, 1H NMR and MolecularElectron Density Topographical Characteristics of Ionic Liquids Based on Amino AcidCations and Their Ester Derivatives. J. Phys. Chem. A 119, 8752 (2015).

Gurmeet Singh, Rahul Verma and Shridhar R Gadre, Understanding Packing Patterns inCrystals by Analysis of SmallAggregates: A Case study of CS2, J. Phys. Chem. A 119,13055 (2015).

Journal of the American Ceramic Society (2.610)

K. Ganga Prasad, Manish K. Niranjan, Saket Asthana, and R. Karthikeyan, Investigationof Raman Modes and Born-Effective Charges in AgNb1/2Ta1/2O3: A Density-Functional

31

and Raman Scattering Study, J. Am. Ceram. Soc. 99(1), 1 (2015).

Amol B. Rahane, Vijay Kumar, and Jennifer S. Dunn, Carbon Doping in Boron Suboxide:Structure, Energetics, and Elastic Properties. J. Am. Ceram. Soc. 98, 2223 (2015).

Industrial & Engineering Chemistry Research (2.587)

K. Narendiran, and G. A. Viswanathan, Impact of Wall Heat Transport on Formation ofTransversal Hot Zones in Shallow, Non-adiabatic Packed-Bed Reactors, Ind. Eng. Chem.Res. 54, 7352 (2015).

Journal of Molecular Liquids (2.515)

Subrata Paul and Sandip Paul, Influence of Temperature on the Solvation of N-methylacetamide in Aqueous Trehalose Solution: A Molecular Dynamics SimulationStudy, J. Mol. Liq. 211, 986 (2015).

P. L. Verma, S. S. Rao and S. P.Gejji, Probing Molecular Interactions UnderlyingImadazolium and Pyridinium based Ionic Liquids., J. Mol. Liq. 212, 885 (2015).

S. S. Rao, D. N. Lande and S. P. Gejji, Density functional theory investigations on bindingand spectral features of complexes of ferrocenyl derivatives with cucurbit [7]uril, J. Mol.Liq. 216, 309 (2016).

M. N. Shewale, D. N. Lande and S. P. Gejji, Encapsulation of benzimidazole derivativeswithin cucurbit[7]uril:density functional investigations, J. Mol. Liq. 216 , 298 (2016).

Boundary-Layer Meteorology (2.47)

Prashant Kumar, Bimal K. Bhattacharya, and P. K. Pal, Evaluation of Weather Researchand Forecasting Model Predictions Using Micrometeorological Tower Observations,Boundary-Layer Meteorology (2015). (Accepted)

Journal of Physics: Condensed Matter (2.346)

Vikas Kashid, Vaishali Shah, H. G. Salunke, Y. Mokrousov and, S. Bluegel, Magneticproperties of 2D nickel nanostrips: structure dependent magnetism and Stoner criterion,J. Phys.: Cond. Matter 27, 316002 (2015).

Journal of Applied Physics (2.183)

Prabhsharan Kaur, S. S. Sekhon, J. M. Zavada, and Vijay Kumar. Enhanced stability ofEu in GaN nanoparticles: Effects of Si co-doping, J. App. Phys. 117, 224301 (2015).

Bhargab Deka, Ashis Kundu, Subhradip Ghosh and A. Srinivasan, Experimental and abinitio studies of sub-lattice ordering and magnetism in Co2Fe (Ge 1-x Si X) alloys. J.Applied Phy. 118,133906 (2015).

32

EuroPhysics Letters (2.095)

Kaustubh S. Agarwal, Rajeev K. Pathak and Yogesh N. Joglekar, Exactly solvable PT-symmetric models in two dimensions, EPL 112 (3), 31003 (2015).

Computers and Geoscience (2.054)

R. Rastogi, A. Srivastava, K. Khonde, K. Sirasala, A. Londhe and H. Chavhan, Anefficient parallel algorithm: Poststack and prestack Kirchhoff 3D depth migration usingflexi-depth iterations, Computers & Geosciences 80, 1 (2015).

Theoretical and Applied Climatology (2.015)

S. Nayak, M. Mandal and S. Maity, Customization of regional climate model (RegCM4)over Indian region, Theo. and App. Clim., (2015). (Accepted)

Surface Science (1.925)

Nandha Kumar and Prasenjit Ghosh, Structure and Stability of Clean and Adsorbate Cov-ered Intermetallic PdGa Surfaces: A First Principles Study, Surface Science 644, 69 (2016).

Pradip B. Shelke and A.V. Limaye, Dynamics of Random Sequential Adsorption (RSA)of linear chains consisting of n circular discs-Role of aspect ratio and departure fromconvexity. Surface Science 637, 1 (2015).

Molecular Physics (1.720)

N. Sahu, S. S. Khire and S. R. Gadre, Structures, Energetics and Vibrational Spectra of(H2O)32 Clusters: A Journey from Model Potentials to Correlated Theory, Mol. Phys.(2015). (Accepted)

Materials Research Express (1.647)

Manish K. Niranjan, Anisotropy in elastic properties of TiSi2 (C49, C40 and C54), TiSiand Ti5Si 3: an ab-initio density functional study, Mater. Res. Express 2, 096302 (2015).

Computational and Theoretical Chemistry (1.545)

S. Rao and S. P. Gejji. , Molecular Insights Accompanying Aggregation in Amino AcidIonic Liquids. Comp. Theor. Chem. 1057, 24 (2015).

Molecular Simulation (1.133)

Gopal Kandhakumar, Mailsamy Jothi and Poomani Kumaradhas, Probing the effect ofnitro groups in nitramine based energetic molecules: a DFT and Charge density study,Mol. Simulation 42(3), 173 (2015).

Canadian Journal of Chemistry (1.061)

33

G. Kandhakumar, C. Kalaiarasi and P. Kumaradhas, Structure and charge densitydistribution of amine-azide based hypergolic propellant molecules: A Theoretical Study,Canadian J. of Chem. (2016). (Accepted)

Particulate Science and Technology (0.523)

K. Naval, K. Gopee, B. Manaswita, Transition Criteria for Fluidized Beds Revisited,Particulate Sci. and Tech. 33(4), 393 (2015).

International Journal of Applied Engineering and Technology (0.302)

V. Sivakumar and A. Goyal, Geospatial Information Extraction from MultispectralSatellite Imagery through GPU’S based Parallel Computation Approach, Int. J. of App.Engg. and Tech. 4, 61 (2014).

Conference Proceedings

Aditya A. Gupte, A.M. Pradeep, and P.M. Mujumdar, Numerical Analysis of SyntheticJet in Crossflow, 22nd AIAA Computational Fluid Dynamics Conference, June 2015.

Nilesh Maltare, Experiment to exploit parallelism by Parallel Design Patterns on MPIcluster, ACM Conference PDPTA’15, Nevada USA: The 2015 International Conference onParallel and Distributed Processing Techniques and Applications.(Accepted)

K. Naval and B. Manaswita, CFD-DEM simulations for gas solid flow in a fluidized bed,APCChE 2015: Congress incorporating Chemeca 2015, Melbourne, Victoria. Paper no.3135330, September-October 2015.

Naval V. Koralkar, Gopee K. Krushna, Manaswita Bose, Stability Criteria for transitionfrom homogeneous to bubbling fluidization, PGBSIA-2013.

Mohan Labade, Vikas Kumar, and Srisai Meher, Flow simulation studies on HPC platformwith GPU accelerator, 42nd National Conference on Fluid Mechanics and Fluid Power,National Institute of Technology Karnataka, Surathkal, December , 2015.

Nilesh Maltare, Generating Large Prime on MPI Cluster by applying Parallel DesignPatterns, ICICT 2015 and Springer AISC Series 2015.(Accepted)

Vikas Kashid, Shantanu Kadam, H. G. Salunke, Anjali Kshirsagar, The structure andelectronic properties of MoS 2 and WS 2 monolayer composites, DAE, Solid State PhysicsSymposium 2015. (Accepted)

Manaswita Bose, 2016, Velocity distribution of particles in low velocity pneumatic con-veying systems,International Complex Fluids Conference( Compflu - 2016), IISER, Pune,India, January, 2016.

Total number of Publications in FY 2015-16 : 56

34

10

Visits @ PARAM Yuva II

Visits by Officials, Members of Academia & Industry

1. Dr. S. Chaudhari, Director(S&T) and Director(Admin), North Eastern Council,Ministry of Development of NE Region, Government of India (Aug. 2015).

2. Dr. Manish Jindal, Registrar, PEC University of Technology, Chandigarh(Oct. 9’ 2015).

3. Mr. J. Alan Bird, Global Business Development Leader, Massachusetts Institute ofTechnology (MIT), Massachusetts (Feb. 04 2016).

4. Prof. Bernard Songwar, Director, India Seychelles Centre of Excellence in ICT(ISCEICT) , from Feb. 29 Mar. 2, 2016.

5. Shri S. A. Kumar, Head of High Performance Computing Division, DeitY (Mar. 10’2016).

Shri S. A. Kumar (3rd from the left), Scientist F, Head, HPC Division,DeitY

35

Table 10.1: Summary of Industrial Visits for studentsInstitution No. of Visit

visitors Date2015Rajarshi School of Management and Technology, Varanasi 43 Apr. 01Indian Navy 50 Apr. 23GTU, Gujarat 15 May 21NIT, Silchar 10 Jun. 5Symbiosis International University 32 Jul. 22ACTS, C-DAC, Pune 43 Jul. 24JECRC University Jaipur 26 Aug. 13K. J. Somaiya College of Science&Commerce, Mumbai 55 Aug. 13D. Y. Patil College of Engineering, Talegaon 100 Aug. 17D. Y. Patil Institute, Management and Research, Akurdi 62 Aug. 17AISSMS, Pune 75 Aug. 21Smt. S. H. Mansukhani Institute of Technology, Ulhasnagar 105 Aug. 21Sree Chithrathirunnal College of Engineering, Trivandrum 52 Aug. 25Marwadi Education foundation, Rajkot 31 Sep. 2M.H. Saboo Siddik College of Engineering, Byculla, Mumbai 30 Sep. 4MGM Polytechnic, Aurangabad 46 Sep. 4K J Institute of Technology and Management, Vadodara 53 Sep. 14R. J. College of Arts, Science & Commerce, Mumbai 58 Sep. 18e-Procurement training 35 Sep. 30S. H. Jondhale Polytechnic, Thane 60 Oct. 12Bharati Vidyapeeth Institute of Technology 54 Oct. 15ASM’s Institute of Business Management and Research, Pune 100 Oct. 16Banasthali Vidyapeeth, Rajasthan 15 Nov. 4College of Engineering, Pune 18 Nov. 62016Bharat College of Arts and Commerce, Thane 44 Jan. 12Accelerating Biology, C-DAC 250 Jan. 19Kalsekar College, Thane 50 Jan. 21AISSMS, Pune 6 Jan. 27D-ITSS, ACTS 40 Jan. 28Latthe Polytechnic, Sangli 33 Feb. 2Sarvajanik College of Engineering and Technology, Surat 37 Feb. 5PICT, Pune 44 Feb. 11Vivekanand Science College, Buldhana 103 Feb. 12VAMNICOM, Pune 30 Feb. 18Dr.D.Y.Patil Polytechnic,Kolhapur 40 Feb. 28Babaria Institute of Technology, Vadodara 90 Feb. 28COEP, Pune 20 Mar. 9PG-DBDA,ACTS 20 Mar. 10D.Y. Patil Polytechnic,Talsande, Kolhapur 41 Mar. 18PES College of Engineering, Aurangabad 35 Mar. 28

Total number of PARAM Yuva II visitors in FY 2015-16 : 2051

36

Appendix A

Projects @ PARAM Yuva II

The list of projects from various institutions using PARAM YuvaII compute time with thedetails of chief investigator and the number of users are included in this appendix.

37

Tab

leA

.1:

Pro

ject

susi

ng

PA

RA

MY

uva

IIco

mpute

tim

eIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

use

rsA

hm

ednag

arC

olle

geIn

vest

igat

ion

ofse

mic

onduct

ing

nan

ocl

ust

ers

us-

ing

firs

tpri

nci

ple

calc

ula

tion

sD

r.P

ardip

Shel

ke1

Aliga

rhM

usl

imU

ni-

vers

ity

Hig

her

Ord

erca

lcula

tion

sin

Fie

ldT

heo

ryD

r.A

bbas

Ali

5

Am

ity

Univ

ersi

tyD

FT

bas

edch

emic

al,

stru

ctura

l,op

tica

lan

dm

ag-

net

icst

udy

offu

nct

ional

ized

Gra

phen

enan

orib

-b

ons

Dr.

Sid

dhes

hw

arC

hop

ra1

Anna

Univ

ersi

tyIn

vest

igat

ion

ofel

ectr

onic

stru

cture

and

rela

ted

pro

per

ties

ofco

mp

ound

sem

icon

duct

ors

Dr.

San

kar

Sam

bas

ivam

2

BA

RC

Str

uct

ure

and

dynam

ics

ofdep

osit

edm

etal

clus-

ters

Dr.

Chir

anji

bM

aju

mder

1

BIT

S-P

ilan

iH

yder

-ab

adC

omputa

tion

alF

luid

Dynam

ics

bas

edP

roce

ssM

odel

ing,

Opti

miz

atio

nan

dSca

le-u

pof

Flo

tati

onC

ell

Dr.

Jee

van

Jai

di

2

CB

S,

Mum

bai

Con

form

atio

nal

dynam

ics

ofac

tin

and

its

regu

la-

tors

Dr.

Avin

ash

Kal

e2

CIF

RI,

Kol

kata

Bio

-pro

spec

ting

ofge

nes

and

alle

lem

inin

gfo

rab

i-ot

icst

ress

tole

rance

Dr.

Bij

ayK

um

arB

eher

a2

CM

RC

ET

,H

yder

-ab

adD

etec

ting

nea

rduplica

tes

for

web

craw

ling

Mr.

Var

ahab

atla

Nar

ayan

a2

Car

neg

ieM

ello

nU

ni-

vers

ity

Adso

rpti

onof

ionic

liquid

son

grap

hen

esu

rfac

eD

r.N

iles

hR

.D

hum

al1

CE

CR

I,K

arai

kudi

Met

alch

alco

genid

esnan

ostr

uct

ure

sfo

rca

taly

tic

and

elec

troch

emic

alap

plica

tion

sD

r.P

.M

uru

gan

1

Fin

ite

Tem

per

ature

Beh

avio

ur

ofat

omic

clust

ers

and

nan

o-ca

rbon

mat

eria

lsD

r.Sai

laja

Kri

shnam

urt

y3

Con

tin

ued

onn

ext

page

38

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsC

entr

alU

niv

.of

Bi-

har

Mol

ecula

rD

ynam

ics

study

ofth

erm

o-st

abilit

yof

arch

ael

pro

tein

Dr.

Kri

shna

Kum

arO

jha

1

Cen

tral

Univ

.of

Gu-

jara

tC

omputa

tion

alap

pro

ach

toth

edev

elop

men

tof

nan

ostr

uct

ure

dca

taly

stof

hydro

gen

pro

duct

ion

Dr.

Pra

kash

C.

Jha

2

Com

pute

rm

odel

ling

ofsk

inse

nsi

tiza

tion

pot

en-

tial

san

dre

acti

vit

yof

chem

ical

sD

r.P

raka

shC

.Jha

2

CO

EP

,P

une

Flo

war

ound

abundle

ofsq

uar

ecy

linder

Dr.

C.

M.

Sew

atka

r2

Del

hi

Univ

ersi

tyM

DSim

ula

tion

spro

ject

ofD

elhi

Univ

ersi

tyP

rof.

Par

bat

iB

isw

as2

E-T

each

erH

PC

Pro

gram

Anal

ysi

sa

repre

senta

tion

tool

sto

pro

vid

eB

acke

nd

for

anon

-lin

eE

ngi

nee

ring

E-

teac

her

Dr.

Nar

endra

Kar

mar

kar

4

GL

Auniv

ersi

ty,

Mat

hura

Theo

reti

cal

inve

stig

atio

nof

nov

elm

ater

ials

appli-

cati

ons

inth

efiel

dof

elec

tron

ics

and

opto

elec

tron

icdev

ices

Dr.

Bra

mha

Pra

sad

Pan

dey

1

Gov

t.C

olle

ge,

Ton

kStu

dy

ofP

-an

dP

,T

-odd

effec

tsin

hea

vy

pol

ardia

tom

ics

Dr.

Man

uSik

arw

ar1

Guru

nan

akD

evU

ni-

vers

ity

To

study

the

atom

ican

del

ectr

onic

stru

cture

ofII

I-V

sem

icon

duct

ornan

ostr

uct

ure

sP

rof.

S.

S.

Sek

hon

1

Guja

rat

Tec

h.

Univ

er-

sity

,A

hm

edab

adA

dap

tive

Par

alle

lD

esig

nP

atte

rnfo

rM

ult

icor

eM

r.N

iles

hM

alta

re1

Him

achal

Pra

des

hU

niv

esit

yF

irst

pri

ciple

sst

atic

,dynam

ican

del

ectr

onic

pro

p-

erti

esof

liquid

met

alal

loys

Pro

f.P

radee

pK

Ahlu

wal

ia3

HP

TA

rts

&R

YK

Sc.

Col

l.,

Nas

ikT

heo

reti

cal

study

ofst

ruct

ura

l,el

ectr

onic

and

mag

net

icpro

per

ties

ofnan

omat

eria

lsD

r.M

rinal

ini

Des

hpan

de

2

Ele

ctro

nic

Pro

per

ties

ofT

Mdop

edZ

nO

Shee

t:D

ensi

tyF

unct

ional

Stu

dy

Dr

Mri

nal

ini

Des

hpan

de

3

IASST

,G

uw

ahat

iA

bin

itio

calc

ula

tion

sof

shap

em

emor

yheu

sler

al-

loys

Dr.

Munim

aB

.Sah

aria

h3

Con

tin

ued

onn

ext

page

39

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsN

ewn-t

yp

eor

ganic

sem

icon

duct

ors

for

opto

elec

-tr

onic

s:Synth

esis

,ch

arac

teri

zati

onan

ddev

ice

fabri

cati

on

Dr.

Sag

arShar

ma

1

IIA

,B

anga

lore

Com

puta

tion

alm

any

body

theo

ryof

atom

san

dm

olec

ule

sP

rof.

Bhan

uP

rata

pD

as10

Num

eric

alsi

mula

tion

sof

Hydro

mag

net

ictu

rbu-

lence

from

gala

xie

sto

Sun

Dr.

Shar

anya

Sur

2

IIIT

,D

elhi

Explo

reth

eb

enefi

tof

dee

pneu

ralnet

wor

kfo

rva

r-io

us

task

sre

late

dto

egoce

ntr

icvid

eos

Dr.

Chet

anA

rora

4

IIIT

,H

yder

abad

Sim

ula

tion

ofF

ault

Mot

ion

Anal

ysi

s,Sim

ula

tion

ofC

olla

pse

beh

avio

rof

buildin

gssu

bje

cted

toE

arth

-quak

es

Dr.

Ram

anch

aral

aP

radee

pK

um

ar3

IISc

Ban

galo

reT

he

pro

cess

ofpro

tein

fold

ing/

aggr

egat

ion

whic

har

ere

spon

sible

for

spec

ies

such

asal

zhei

mer

sD

r.G

ovar

dhan

P.

Red

dy

1

Def

ects

inO

xid

esD

r.M

anis

hJai

n4

AR

obust

mid

dle

war

efo

rjo

bm

anag

emen

tin

su-

per

com

pute

rsy

stem

sP

rof.

Sat

his

hV

adhiy

ar1

Com

puta

tion

alE

lect

rom

agnet

ics

onIn

tel

MIC

Mr.

Yog

inder

Kum

arN

egi

1

IISE

RP

une

Mec

han

isti

cin

vest

igat

ion

ofphot

ota

uto

mer

iza-

tion

and

fluor

esce

nce

quen

chin

gD

r.A

nir

ban

Haz

ra4

Mult

isca

lesi

mula

tion

ofsh

ear

ofm

icel

ler

syst

ems

Dr.

Apra

tim

Chat

terj

i3

Coa

rse

Gra

ined

Model

sfo

rA

ctiv

eM

atte

rSim

ula

-ti

ons

Dr.

Apra

tim

Chat

terj

i2

Model

ling

sem

iflex

ible

pol

ym

eric

self

asse

mbly

us-

ing

anov

el2-

body

pot

enti

alD

r.A

pra

tim

Chat

terj

i2

Sof

tM

atte

rin

exte

nsi

onal

flow

usi

ng

coar

segr

ained

sim

ula

tion

sD

r.A

pra

tim

Chat

terj

i2

Str

uct

ura

ldef

orm

atio

ns

ofD

NA

and

rela

tion

toin

terc

alat

ion

mec

han

ism

Dr.

Arn

abM

ukher

jee

7

Con

tin

ued

onn

ext

page

40

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsM

olec

ula

rm

odel

ling

and

dynam

ics

ofp

olym

ers,

gas

hydra

tes

and

ionic

liquid

s:A

nal

tern

ativ

een

-er

gyin

itia

tive

Pro

f.A

run

Ven

katn

athan

8

Mat

eria

lsm

odel

ling

atdiff

eren

tle

ngt

han

dti

me

scal

esD

r.M

ukul

Kab

ir5

Stu

dy

ofC

dS

and

CdT

eSquan

tum

dot

sdec

orat

edon

TiO

2nan

owir

esD

r.P

rase

nji

tG

hos

h7

Sel

ecti

vehydro

genat

ion

ofac

etyle

ne

onP

d/G

ain

-te

rmet

allic

com

pou

nds

Dr.

Pra

senji

tG

hos

h3

Com

puti

ng

tran

sloca

tion

tim

eof

pol

yp

epti

des

us-

ing

miles

torm

ing

Res

earc

hD

r.Sra

ban

tiC

hau

dhury

2

Cat

alyst

des

ign

for

mol

ecula

r-H

splitt

ing

Dr.

Mukul

Kab

ir3

Vac

ancy

diff

usi

onin

grap

hen

eD

r.M

ukul

Kab

ir2

Mic

rosc

opic

mec

han

ism

for

met

han

ehydra

tefo

r-m

atio

nD

r.M

ukul

Kab

ir3

O2

mol

ecule

splitt

ing

and

diff

usi

onon

LaM

nO

3su

rfac

eD

r.M

ukul

Kab

ir3

Quan

tum

chem

ical

calc

ula

tion

sof

the

ener

get-

ics

and

vib

rati

onal

freq

uen

cies

ofnon

-cov

alen

tly

bon

ded

arom

atic

com

ple

xes

rele

vant

tobio

logy

and

mat

eria

ls

Dr.

Alo

keD

as4

Cov

erin

gA

rray

san

dSof

twar

eT

esti

ng

Dr.

Sou

men

Mai

ty3

IISE

RM

ohal

iSim

ula

ting

evol

uti

onof

neu

tral

hydro

gen

inga

lax-

ies

inth

eea

rly

univ

erse

Pro

f.Jas

jeet

Bag

la1

IISE

RT

hir

uva

nan

-th

apura

mQ

uan

tum

chem

ical

studie

son

under

stan

din

gth

ein

tera

ctio

ns

ofm

olec

ule

san

dm

olec

ula

rcl

ust

ers

wit

hgr

aphyne

and

grap

hdiy

ne

Dr.

R.

S.

Sw

athi

3

Con

tin

ued

onn

ext

page

41

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsII

TB

huban

esw

arA

erodynam

icch

arac

teri

zati

onof

nat

ura

lla

min

arflow

Dr.

Yog

esh

G.

Bhum

kar

2

IIT

Bom

bay

Hig

hP

erfo

rman

ceC

omputi

ng

init

iati

veP

rof.

Am

itab

hB

hat

tach

arya

150

Dev

elop

emen

tof

Gal

erkin

Met

hods

Dr.

S.

Gop

alak

rish

nan

1

IIT

Del

hi

Tes

ting

ofC

ESM

Model

Pro

f.K

rish

na

M.

Ach

uta

Rao

3M

olec

ula

rdynam

ics

and

traje

ctor

yan

alysi

sD

r.M

anis

hA

garw

al1

Syst

emfa

milia

riza

tion

Pro

f.Sub

odh

Kum

ar1

Unce

tain

tyquan

tifica

tion

tow

ards

impro

vin

gth

epar

amet

eriz

atio

ns

for

pre

cipit

atio

nsc

aven

ging

ofae

roso

lsin

aG

ener

alC

icula

tion

Model

Dr.

Dilip

Gan

guly

3

IIT

Gan

dhin

agar

Hig

hfidel

ity

com

puta

tion

alen

ginee

ring

Pro

f.M

ura

liD

amodar

an6

Usi

ng

com

puta

tion

alap

pro

aches

MD

and

QM

,to

gain

insi

ght

into

hO

GT

mec

han

ism

Dr.

Sai

ram

SM

alla

josy

ula

2

IIT

Guw

ahat

iE

lect

ronic

stru

cture

and

dynam

ics

Pro

f.A

dit

yaN

Pan

da

3E

lect

ron

mol

ecule

scat

teri

ng

Dr.

Man

aben

dra

Sar

ma

3A

tom

isti

csi

mula

tion

offa

stio

ntr

ansp

ort

inso

lids

Dr.

Pad

ma

Kum

arP

adm

anab

han

3F

irst

pri

nci

ple

sbas

edin

vest

igat

ions

ofsh

ape

mem

-or

yal

loys

and

oxid

em

ult

ifer

roic

sP

rof.

Subhra

dip

Ghos

h2

Ele

ctro

nic

stru

cture

and

mag

net

icpro

per

ties

ofsp

inel

mult

ifer

roic

sP

rof.

Subhra

dip

Ghos

h2

Sea

rch

for

new

mult

ifunct

ional

mag

net

icm

ater

ials

inH

eusl

erst

ruct

ure

Pro

f.Subhra

dip

Ghos

h2

Opti

cal

pro

per

ties

ofp

erov

skit

ebas

edso

lar

cells

Pro

f.Subhra

dip

Ghos

h1

Hydro

phob

icin

tera

ctio

ns

indiff

eren

tch

emic

alen

-vir

onm

ent

Dr.

San

dip

Pau

l5

Applica

tion

ofsm

oot

hex

teri

orsc

alin

gm

ethod

Pro

f.A

shis

hK

um

arG

upta

2C

omputa

tion

alst

udie

sof

allo

ster

icm

echan

ism

ofSA

MH

D1

Dr.

Sw

ati

Bhat

tach

arya

2

Con

tin

ued

onn

ext

page

42

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsII

TH

yder

abad

Fir

stpri

nci

ple

sst

udie

son

opti

cal,

geop

hysi

calan

dsu

per

conduct

ing

mat

eria

lsD

r.V

.K

anch

ana

5

Str

uct

ure

and

dynam

ics

ofR

MA

duple

xes

com

-pri

sing

oftr

inucl

eoti

de

rep

eat

expan

sion

Dr.

Then

mal

arch

elvi

Rat

hin

avel

an1

Str

uct

ure

and

dynam

ics

ofE

.col

iou

ter

mem

bra

ne

lect

inD

r.T

hen

mal

arch

elvi

Rat

hin

avel

an2

Fir

stP

rinci

ple

study

ofSurf

aces

and

Inte

rfac

esD

r.M

anis

hK

um

arN

iran

jan

3In

vest

igat

ing

seis

mic

sourc

ephysi

csin

clusi

onin

toE

ngi

nee

ring

anal

ysi

sof

Built-

Envir

onm

ent

Dr.

Sure

ndra

Nad

hSom

ala

2

IIT

Jodhpur

Mag

net

icfu

nct

ional

izat

ion

and

mag

net

otra

nsp

ort

pro

per

ties

ofgr

aphen

eD

r.A

mb

esh

Dix

it1

Theo

reti

cal

study

onlith

ium

ion

bat

teri

esD

r.A

mb

esh

Dix

it2

Chem

ical

Dynam

ics

Sim

ula

tion

sof

Com

ple

xO

r-ga

nic

Rea

ctio

ns:

Mec

han

isti

cIn

sigh

tsan

dM

icro

-so

lvat

ion

Eff

ects

Dr.

Man

ikan

dan

Par

anjo

thy

2

Dual

scal

esi

mula

tion

sof

surf

acta

nt,

co-s

urf

acta

nt,

wat

ersy

stem

sD

r.A

nan

yaD

ebnat

h3

IIT

Kan

pur

Shap

ean

dsi

zeeff

ects

ofnan

opar

ticl

eson

the

pro

p-

erti

esof

pol

ym

ernan

oco

mp

osit

esP

rof.

Jay

ant

K.

Sin

gh5

Mag

net

ohydro

dynam

ics

turb

ula

nce

studie

sof

liq-

uid

met

als

and

dynam

oP

rof.

Mah

endra

K.

Ver

ma

7

Thunder

stor

msi

mula

tion

Pro

f.Sac

hch

idan

and

Tri

pat

hi

1Stu

dy

ofco

mple

xfluid

flow

spas

tblu

ffb

odie

sP

rof.

San

jay

Mit

tal

1D

evel

opm

ent

ofa

Fra

cture

and

Cra

ckA

nal

ysi

sP

aral

lel

Code

for

Com

pos

ite

Mat

eria

lson

Hybri

dH

PC

Dr.

Rak

esh

Kum

arM

5

IIT

Khar

agpur

To

find

the

inte

rfac

ial

stre

ngt

hin

CN

Tam

ine

epox

yco

mp

osit

eP

rof.

Bai

dury

aB

hat

tach

arya

4

Con

tin

ued

onn

ext

page

43

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsT

ost

udy

the

impac

tof

land

use

chan

ges

onch

ang-

ing

clim

ate

over

India

nre

gion

Dr.

Man

abot

tam

Man

dal

1

Intr

a-se

ason

alan

din

ter-

annual

vari

abilit

yst

udie

sal

ong

the

India

nC

oast

sD

r.C

.Sha

ji1

Aer

osol

model

ling

Pro

f.Shubha

Ver

ma

1

IIT

Pat

na

Imm

erse

db

oundar

ym

ethod

bas

edfluid

stru

cture

inte

ract

ion

Dr.

Som

nat

hR

oy4

IIT

Rop

arH

2st

orag

ean

dfu

elce

llm

ater

ials

for

renew

able

ener

gyD

r.T

.J.

Dhilip

Kum

ar3

Hyp

erve

loci

typro

ject

ile

impac

tD

r.N

avin

Kum

ar3

Ele

ctro

nic

ban

dStr

uct

ure

calc

ula

tion

sof

GN

Rs

Dr.

Rak

esh

Kum

ar2

INST

,M

ohal

iA

tom

icsc

ale

des

ign

ofnov

elnan

omat

eria

lsfo

rcl

ean

ener

gyan

ddev

ices

Pro

f.A

bir

De

Sar

kar

5

Ab

init

iom

olec

ula

rdynam

ics

(AIM

D)

Sim

ula

tion

sD

r.M

d.

Ehes

anA

li1

Ele

ctro

nic

san

dT

her

mal

Pro

per

ties

ofch

alco

-ge

nid

eD

r.C

han

dan

Ber

a2

ISR

ON

atio

nal

Rem

ote

Sen

sing

Cen

tre

Nat

ional

carb

onpro

ject

Dr.

M.

M.

Ali

2

Sat

his

hD

haw

anSpac

eC

ente

rW

eath

erR

esea

rch

and

For

ecas

ting

Model

Runs

Dr.

M.

Ra

jase

khar

1

Spac

eA

pplica

tion

sC

entr

eR

eal

Tim

eShor

tR

ange

Wea

ther

For

ecas

ting

Dr.

P.

K.

Pal

1

Vik

ram

Sar

abhai

Spac

eC

entr

eA

eros

olra

dia

tive

forc

ing

over

India

Dr.

S.

Sure

shB

abu

1

IUC

AA

,P

une

Mag

net

icfiel

ds

ofac

cret

ing

neu

tron

star

sP

rof.

Suka

nta

Bos

e2

Pro

toty

pin

gL

IGO

dat

aan

alysi

sso

ftw

are

onH

PC

Clu

ster

Pro

f.Suka

nta

Bos

e3

Con

tin

ued

onn

ext

page

44

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsStu

dy

DD

SC

AT

MP

IC

ode

for

studyin

gth

eeff

ects

ofligh

tsc

atte

ring

wit

hdust

inas

trop

hysi

cal

env.

Pro

f.R

anja

nG

upta

2

Jiw

aji

Univ

ersi

tyA

nal

ysi

sof

elec

tron

ican

dm

echan

ical

pro

per

ties

ofso

me

heu

sler

allo

ys

and

tern

ary

allo

ys

Dr.

Din

esh

C.

Gupta

3

JM

I,D

elhi

Var

iati

onal

Mon

teC

arlo

study

ofligh

tnucl

eiP

rof.

Qam

arN

asir

Usm

ani

1

JN

CA

SR

,B

anga

lore

Flu

iddynam

ics

ofcl

ouds

Pro

f.R

oddam

Nar

asim

ha

4D

evel

opm

ent

ofa

sim

ple

and

accu

rate

fast

3Dnum

eric

alm

ethod

capab

leof

han

dling

mov

ing

bou

ndar

ies

Dr.

San

tosh

Ansu

mal

i2

Den

sity

Funct

ional

theo

ryst

udie

sof

nan

osyst

ems

Pro

f.Shob

han

aN

aras

imhan

2Stu

die

sof

mic

roan

dnan

osca

leflow

sD

r.N

andu

Gop

an1

JN

UE

ntr

ophy

and

free

ener

gyca

lcula

tion

Pro

f.In

dir

aG

hos

h2

MIT

,P

une

Sim

ula

tion

and

anal

ysi

sof

flow

insi

de

asc

ram

jet

Mr.

Gir

ish

Bar

pan

de

1

Man

ipal

Univ

ersi

tyP

orti

ng

and

tunin

gof

CF

Sv2.

1.8

onP

AR

AM

Yuva

IIM

s.Jim

cym

olJam

es2

NA

BI,

Moh

ali

Stu

dy

asse

mbly

and

annot

atio

nof

genom

ean

dtr

ascr

ipto

ms

toid

etif

ySN

Pm

akrk

ers

from

public

dom

ains

and

thro

ugh

inte

rnat

ional

and

nat

ional

collab

orat

ions

Mr.

Shri

kant

Man

tri

1

NC

L,

Pune

Inve

stig

atio

nof

finit

ete

mp

erat

ure

beh

avio

ur

offi-

nit

esi

zesy

stem

sD

r.K

avit

ha

Jos

hi

4

Stu

dy

ofeff

ects

ofp

oint

muta

tion

son

the

confo

r-m

atio

nal

dynam

ics

Dr.

Nee

lanja

na

Sen

gupta

1

Com

puta

tion

alst

ruct

ure

-funct

ion

corr

elat

ion

inbio

mol

ecula

rSyst

ems

Dr.

Sum

anC

hak

rabar

ty1

NC

RA

,P

une

Sea

rch

for

puls

ars

and

tran

sien

tsD

r.Jay

anta

Roy

1Sof

twar

ebac

kend

for

the

Oot

yra

dio

tele

scop

eD

r.Jay

aram

NC

hen

galu

r1

Puls

ardat

aan

alysi

sM

r.V

enka

taSubra

man

i3

Con

tin

ued

onn

ext

page

45

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsD

evel

opm

ent

onM

ICbas

edso

ftw

are

corr

elat

orD

r.V

ishw

eshw

arR

amM

arth

i1

NIT

Cal

icut

Stu

dy

ofad

sorp

tion

ofor

ganic

mol

ecule

son

ori-

ente

dm

etal

lic

surf

aces

and

its

applica

tion

sto

de-

velo

pm

ent

ofm

ore

effec

tive

cata

lyst

s

Pro

f.R

aghu

Chat

anat

hodi

1

NIT

Rou

rkel

aE

ffec

tsof

swir

lan

dro

tati

onon

turb

ule

nt

pip

eflow

Dr.

Bik

ash

Sah

oo

1

Pan

dit

Dee

n-

day

alU

pad

hya

yaShek

haw

ati

Univ

er-

sity

,Sik

ar

Ab

init

ioM

olec

ula

rD

ynam

ics

sim

ula

tion

ofIo

nic

Liq

uid

dop

edP

olym

erE

lect

roly

teM

embra

nes

and

Pla

tinum

Ele

ctro

de

Inte

rfac

e

Dr.

Anura

gP

raka

shSunda

1

Pan

jab

Univ

ersi

tyF

irst

pri

nci

ple

sst

udy

ofhet

ero-

stru

cture

sof

Phos

-phor

ene

Dr.

Tan

kesh

war

Kum

ar2

Physi

csD

epar

tmen

t,G

oaU

niv

ersi

tyStu

dy

ofE

lect

ronic

,op

tica

lan

dth

erm

odynam

icpro

per

tis

ofA

BO

2ty

pe

sem

icon

duct

ors

Dr.

KR

SP

riol

kar

2

PJT

SA

U,

Hyder

abad

Mult

iO

mic

Pla

tfor

mD

r.M

NV

Pra

sad

Ga

jula

1

PR

L,

Ahm

edab

adA

tom

icst

udy

Dr.

Bij

aya

Sah

oo

3

RR

I,B

anga

lore

Sim

ula

ting

evol

uti

onof

neu

tral

hydro

gen

inga

lax-

ies

inth

eea

rly

univ

erse

Pro

f.C

RSubra

hm

anya

1

Tes

ting

Xeo

nP

hi

Cop

roce

ssor

Pro

f.Sum

ati

Sury

a2

RT

MN

agpur

Univ

er-

sity

Sta

tist

ical

physi

csof

tim

edel

ayed

syst

emP

rof.

Pra

shan

tG

ade

2

SA

ST

RA

Univ

ersi

tyH

ydro

gen

Sto

rage

onA

lkal

iM

etal

Funct

ional

ized

Por

ous

Des

cret

eO

rgan

icD

r.V

enka

tara

man

anN

S2

Incl

usi

onC

omple

xes

ofC

ispla

tin

and

its

Ana-

logu

esD

r.A

.Suvit

ha

1

SIN

PK

olka

taStr

uct

ure

,D

ynam

ics

and

Inte

ract

ion

ofN

ucl

ear

Aci

ds

Pro

f.D

han

anja

yB

hat

tach

aryya

2

SP

Pune

Univ

ersi

tyC

omputa

tion

alst

udie

sof

the

aggr

egat

ion

ofpat

chy

par

ticl

esunder

non

-equilib

irum

condit

ions

Dr.

Ahm

edSay

eed

3

Con

tin

ued

onn

ext

page

46

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsF

irst

-pri

nci

ple

sin

vest

igat

ion

ofse

mic

onduct

ornan

ostr

uct

ure

sP

rof.

Anja

liK

shir

saga

r2

Ele

ctro

nic

stru

cture

calc

ula

tion

sD

r.B

hal

chan

dra

S.

Puja

ri1

Inve

stig

atio

nof

physi

csof

confined

syst

ems

Pro

f.D

ilip

.G

.K

anher

e1

The

study

ofdiff

usi

onco

effici

ent

ofT

eon

Cd-T

esu

rfac

e(11

1)M

r.E

bad

olla

hN

ader

i1

MD

sim

ula

tion

ofD

NM

T1

Dr.

Man

ali

Jos

hi

1W

ater

clust

eran

dm

olec

ule

inte

ract

ions

inel

ectr

icfiel

dP

rof.

Raje

evP

athak

2

Mol

ecula

rT

ailo

ring

Appro

ach:

Ab

init

iotr

eat-

men

tof

larg

em

olec

ule

san

dm

olec

ula

rcl

ust

ers

Pro

f.Shri

dhar

R.

Gad

re2

Pro

bin

gnon

cova

lent

inte

ract

ions

usi

ng

den

sity

funct

ional

theo

ryP

rof.

Shri

dhar

PG

ejji

3

Ele

ctro

nic

stru

cture

calc

ula

tion

sof

sem

icon

duc-

tors

Pro

f.S.

V.

Ghai

sas

2

Inve

stig

atio

nof

stru

ctura

lan

dop

tica

lpro

per

ties

ofse

mic

onduct

ing

mat

eria

lsin

vari

ous

form

sP

rof.

S.

V.

Ghai

sas

1

Ab

init

ioin

vest

igat

ions

onnan

o-bio

mat

eria

lsan

dte

rnar

yal

loys

Dr.

Vai

shal

iShah

5

Eff

ect

ofsu

bst

ituti

onal

dop

ing

onel

ectr

onic

stru

c-tu

reof

II-V

Ise

mic

onduct

orquan

tum

dot

sP

rof.

Anja

liK

shir

saga

r2

Ab

inti

ost

udie

sof

dop

edG

aNbO

4an

dT

iO2

ma-

teri

als

Dr.

Vai

shal

iShah

2

SR

MU

niv

ersi

tyT

heo

reti

cal

model

ing

ofnov

elnan

oel

ectr

onic

de-

vic

esD

r.A

riji

tSen

3

St.

Xav

ier’

sC

olle

ge,

Ahm

edab

adQ

uan

tum

tran

spor

tin

elem

enta

ldop

edb

oron

ni-

trid

em

onol

ayer

Dr.

San

jeev

Kum

arG

upta

1

Con

tin

ued

onn

ext

page

47

Tab

leA

.1–

Con

tin

ued

from

prev

iou

spa

geIn

stit

uti

onP

roje

ctC

hie

fIn

vest

igat

orN

o.of

Use

rsU

niv

ersi

tyof

Ra-

jast

han

,Jai

pur

Obse

rvat

ions

ofG

old

Bas

edN

anoca

taly

sis

atnan

osca

leD

r.D

even

dra

Kum

arM

ahaw

ar1

VK

F,

Gurg

aon

Ab

init

iost

udie

sof

mat

eria

ls:

nan

ostr

uct

ure

s,de-

fect

s,su

rfac

esan

dbulk

met

allic

glas

ses

Pro

f.V

ijay

Kum

ar6

VN

ITN

agpur

Pro

ject

onge

ner

atio

nof

larg

est

pri

me

no.

sM

r.S.

Uke

shK

um

ar1

Tot

alp

roje

cts

add

edin

FY

2015

-16

:50

48

Appendix B

User’s Experience with DedicatedSlot Booking Facility

” We have received comments from referees of Nucleic Acid Research (NAR) Journalasking us to re-perform the MD simulations using the latest force field parameters set andwere given 60 days time to complete it. Without this dedicated slot it would have taken usa long time to complete the simulations we have performed during these two slots. We stillneed bit more computational time to finish some more simulations to prove our hypothesis.Considering the amount of computational time needed and time we have at our hand tosubmit the revised version, it would have been impossible to carry out these simulationson a regular queue. These two dedicated slots proved to be of tremendous important forrevision of our manuscript submitted to NAR.”

Mr. Sagar Khavnekar ,Dr. Avinash Kale (Chief Investigator)

UM-DAE Centre for Excellence in Basic Sciences

” Nudge Elastic Band (NEB) calculations are expensive calculations and need to be runwithout any interruption in order to find the correct transition path. Other jobs which wereexpensive in terms of computational time were completed during this slot.”

Mr. Subrhamanyams S.Dr. Prasenjit Ghosh (Chief Investigator)

IISER Pune

” Both band structures and nudged elastic band calculations are expensive and requirea relatively larger number of cores and memory. Although the converged path was notobtained for nudged elastic band calculations, there has been progress in the same direction.”

Mr. Rohit BabarDr. Mukul Kabir (Chief Investigator)

IISER Pune

” This slot booking facility help me a lot. During this period as everyday a fix amount ofnodes are fixed to me, so I can run all possible calculation in a systematic manner and get

49

a comparative study. In normal queue this work takes nearly a month.”

Mr. Debashish DasProf. Subhradip Ghosh (Chief Investigator)

IIT Guwahati

” In the off-stoichiometric compound of Mn2NiSn/In, there are many functional propertiesaround martensitic transformation. For better functionality of this material, it is veryimportant to understand atomic ordering in different sub latices and the electronic structureof these materials. During this slot, we have tried to explore the martensitic transforma-tion with different sub lattice occupancy. The job runs faster than the job in regular queue.”

Mr. Ashis KunduProf. Subhradip Ghosh (Chief Investigator)

IIT Guwahati

” Both band structures and nudged elastic band calculations are expensive and requirea relatively larger number of cores and memory. Although the converged path was notobtained for nudged elastic band calculations, there has been progress in the same direction.”

Mr. Chandan SinghDr. Mukul Kabir (Chief Investigator)

IISER Pune

” Yes it is very useful , mainly for saving time and one can submit unlimited jobs(according to allocated cores).”

Mr. Yogeeshwar AjjugalDr. Thenmalarchelvi Rathinavelan (Chief Investigator)

IIT Hyderabad

” Dedicated slot allowed me to keep a track of various computational experimentationneeded, continuously. Long waiting times in the regular queue make it difficult to doso otherwise. We would like to request you to reduce the maximum walltime allowedfor the regular queue. In the present scenario, the waiting period in the queue is hugeenough to loose track of the submitted jobs. I would suggest that we should change themax wall time to 2/3 days and max running jobs 3 (and waiting 3) to keep the queuemoving. Dedicated slots can be booked by those who can not continue a job after a break.Most of the VASP/QE/GROMACS/GAMESS users should be able to restart their jobswith little effort.”

Mr. Vaibhav KawareDr. Kavita Joshi (Chief Investigator)

CSIR-NCL, Pune

” Current simulations are quite expensive with respect to computational cost. It is goodto have some commands about how we are utilizing resources while running our jobs. The

50

bbcp command is very useful in this dedicated slot (since we have to transfer data to andfro effectively while using slot). I would like to thank personally for the continuous andconstant help from npsfhelp@cdac.in. I would like to express my gratitude for extendingdisk space quota.”

Mr. Subrahmanyams S.Dr. Prasenjit Ghosh (Chief Investigator)

IISER Pune

” The molecular clusters we are contemplating are having countless possibilities. Allpotential possibilities need to be probed to make conclusive remarks. Thus, incessantavailability of computational power to attempt each possibility imposes constraints on thispath. However, with dedicated computer time for C-DAC state-of-art hardware, we havecompleted many sub-parts of computations.”

Mr. Nityanand SahuProf. Shridhar R Gadre (Chief Investigator)

IIT Kanpur

” Normally, The above mentioned task could have taken 1.5 months to complete.”

Mr. Mandar KulkarniDr. Arnab Mukherjee (Chief Investigator)

IISER Pune

” It helped me run few tests in quick time.”

Mr. Sangkha BorahDr. Padma Kumar Padmanabhan (Chief Investigator)

IIT Guwahati

” We could use larger number of cores without being in a queue.”

Ms. Deepashri SarafDr. Anjali Kshirsagar (Chief Investigator)

Center for Modeling and Simulation, S. P. Pune University, Pune

” With the dedicated slot, we were able to simultaneously carry out more number of jobswithout any waiting period.”

Ms. Sanjana Nair, Mr. Venkata Subbaiah SPDr. Thenmalarchelvi Rathinavelan (Chief Investigator)

IIT Hyderabad

51

”The job in dedicated slot queue run a bit faster than regular job queue. The results thatwe have got using dedicated slot queues, would have taken 6-7 month in regular job queues.”

Mr. Ashis Kundu, Mr. Srikrishna GhoshProf. Subhradip Ghosh (Chief Investigator)

IIT Guwahati

” Nudge Elastic Band (NEB) calculations are expensive calculations and need to be runwithout any interruption and difficult to converge in order to find the correct transitionpath.”

Mr. Nandha KumarDr. Prasenjit Ghosh (Chief Investigator)

IISER Pune

Some appreciation messages from user’s ......

52

Appendix C

Picture Gallery

Dr. Sandeep Joshi delivering talk on Parallel Computing at IISER, Mohaliworkshop

Dr. Venkatesh Shenoi delivering talk on Optimization of PDE Solvers atIISER, Mohali workshop

53

Mr. Pankaj Dorlikar delivering talk on Leveraging multicore with OpenMPat IISER, Mohali workshop

Ms. Chaitali Chandratre delivering talk on Going beyond multicore : HPCusing message passing at IISER, Mohali workshop

54

Ms. Nisha Agrawal delivering talk on Performance considerations anduniprocessor optimization techniques at IISER, Mohali workshop

NPSF team members during IISER, Mohali workshop

55

Mr. Pankaj Dorliker delivering invited talk on Computer Architecture forScientific Computing at S. P. Pune Univ.

Mr. Y. S. Swarup delivering invited talk on HPC Technologies & Jobopportunities at SKBR college, Amlapuram

56

Ms. Nisha Agrawal delivering invited talk on Introduction to OpenCLComputing at PICT, Pune

Mr. Y. S. Swarup, explaining about NPSF on National Science Day,C-DAC, Pune

57

Mr. Pankaj Dorlikar, explaining about NPSF on National Science Day,C-DAC, Pune

Mr. Gaurav Kumar Marskole, explaining about NPSF on National ScienceDay, C-DAC, Pune

58

Mr. Maneesh Kumar, explaining about NPSF on National Science Day,C-DAC, Pune

Mr. Arun Gupta, explaining about NPSF on National Science Day,C-DAC, Pune

59

Ms. Nisha Agrawal, explaining about NPSF on National Science Day,C-DAC, Pune

NPSF volunteers in National Science Day event, C-DAC, Pune

60

.

61

;