ANNUAL REPORT FY 2015-16 - C-DAC
Transcript of ANNUAL REPORT FY 2015-16 - C-DAC
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
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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
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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 [email protected].
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
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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
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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.
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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.
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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
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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.
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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.
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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
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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
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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
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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).
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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.
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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.
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CPU Utilization (Period: April 1, 2015 - March 31, 2016)
Institute wise CPU utilization in (%)
CPU time utilization in (%) across application domains
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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
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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
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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
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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.
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2015
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FY
2015
-16
:30
23
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
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
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Pro
ject
susi
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PA
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Dr.
San
kar
Sam
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and
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Con
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dynam
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Dr.
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CIF
RI,
Kol
kata
Bio
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spec
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ofge
nes
and
alle
lem
inin
gfo
rab
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icst
ress
tole
rance
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Bij
ayK
um
arB
eher
a2
CM
RC
ET
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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
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rpti
onof
ionic
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son
grap
hen
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iles
hR
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hum
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CE
CR
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arai
kudi
Met
alch
alco
genid
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ostr
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ure
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rca
taly
tic
and
elec
troch
emic
alap
plica
tion
sD
r.P
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uru
gan
1
Fin
ite
Tem
per
ature
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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
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dre
acti
vit
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ical
sD
r.P
raka
shC
.Jha
2
CO
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une
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war
ound
abundle
ofsq
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linder
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C.
M.
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atka
r2
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hi
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tion
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ject
ofD
elhi
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rof.
Par
bat
iB
isw
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each
erH
PC
Pro
gram
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ysi
sa
repre
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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
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elm
ater
ials
appli-
cati
ons
inth
efiel
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tron
ics
and
opto
elec
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mha
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dey
1
Gov
t.C
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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
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hm
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dap
tive
Par
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esig
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atte
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ult
icor
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r.N
iles
hM
alta
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Him
achal
Pra
des
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niv
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irst
pri
ciple
sst
atic
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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
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r.M
rinal
ini
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hpan
de
2
Ele
ctro
nic
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per
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dy
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Mri
nal
ini
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hpan
de
3
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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
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aggr
egat
ion
whic
har
ere
spon
sible
for
spec
ies
such
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zhei
mer
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r.G
ovar
dhan
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Red
dy
1
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ects
inO
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r.M
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n4
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obust
mid
dle
war
efo
rjo
bm
anag
emen
tin
su-
per
com
pute
rsy
stem
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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
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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.
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page
44
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.1–
Con
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prev
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tin
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page
45
Tab
leA
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Con
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aya
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omple
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edSay
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Con
tin
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onn
ext
page
46
Tab
leA
.1–
Con
tin
ued
from
prev
iou
spa
geIn
stit
uti
onP
roje
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fIn
vest
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o.of
Use
rsF
irst
-pri
nci
ple
sin
vest
igat
ion
ofse
mic
onduct
ornan
ostr
uct
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sP
rof.
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ctro
nic
stru
cture
calc
ula
tion
sD
r.B
hal
chan
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Puja
ri1
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stig
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csof
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syst
ems
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f.D
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ater
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ract
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ectr
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ach:
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tors
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f.S.
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stig
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lsin
vari
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form
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rof.
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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
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edab
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ldop
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trid
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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
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fIn
vest
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rsU
niv
ersi
tyof
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jast
han
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pur
Obse
rvat
ions
ofG
old
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ahaw
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Ab
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fect
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allic
glas
ses
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f.V
ijay
Kum
ar6
VN
ITN
agpur
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ject
onge
ner
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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 [email protected]. 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