Multi-Scale Modeling of Nano Scale Phenomenon using CUDA based HPC Setup

Transcription

1 Multi-Scle Modeling of Nno Scle Phenomenon using CUDA bsed HPC Setup Rohit Pthk nd Stydhr Joshi Acropolis Institute of Technology & Reserch, Indore, Mdhy Prdesh, Indi Shri Vishnv Institute of Technology & Science, Indore, Mdhy Prdesh, Indi Abstrct-The essence of High performnce computing (HPC) in the field of computtion Nnotechnology nd problems encountered by HPC rrngement in pplying HPC to Nnoenbled clcultions hve been presented in the pper. A proposl to optimize computtions in n HPC setup hs been formulted to mke Nnotechnology computtions more effective nd relistic on CUDA bsed frmework. Results nd findings in the expected setup nd the computtion complexities tht will be needed in its implementtion hve been suggested with n lgorithm to tke dvntge of inbuilt powerful prlleliztion cpbilities of GPU mking lrge scle simultion possible. Implementtion of CUDA in certin complex techniques in Nnotechnology is presented with significnt improvement in performnce s compred to the lst work which ws implemented using distributive computing toolbox in MATLAB. We hve discussed bout the problems tht exist nd how we cn optimize the computtions in HPC setup nd how we cn mke use of computtionl power of GPU to mke Nnotechnology computtions more effective nd relistic. A description of the progress in this re of reserch, future works nd probble extension is proposed. I. INTRODUCTION Nnotechnology is the reliztion nd engineering of mtter t dimensions of roughly 1 to 100 nnometers, where unique phenomen enble novel pplictions. Encompssing nno-scle science, engineering nd technology with n involvement of nnotechnology in imging, mesuring, modeling, nd mnipulting mtter t this length scle. Computtion, modeling nd simultion tody ply n equl role to theory nd physicl experimenttion in discovery-driven engineering reserch [5]. Using the most dvnced high-performnce computing resources nd well worked out lgorithm for innovting technology nd reducing design-cycle time nd relibility [7]. Compiling dvnced clcultions on Crbon Nnotube (CNT) [6], Microelectromechnicl systems (MEMS) nd Nnofbriction nd computtions on chrcteriztion of CNT, clcultion of vrious properties of CNT, integrtion of CNT with MEMS, nnocomposites of CNT nd relibility of CNT bsed devices which need dvnced clcultions hs been worked out in this pper. Introduction of single tom or molecule in the chemicl structure of CNT cn chnge the entire configurtion of the device mnufctured from nno-mterils. Incessnt updtes in existing theories in ech of these res mke the study of computtionl Nnotechnology more rduous nd demnding s persistent revision of knowledge in the domin of nnotechnology hs become mndtory. At present the most used softwre solutions vilble re MATLAB [1] nd Coventorwre [4] but they do not cover ll the new dvncements nd progressions tking plce in the field of Nnotechnology s it is rpidly evolving field. On Micro-scle softwre like Coventorwre bsed on MEMS, it requires high computtionl power nd if we dd multi-scle modeling, chrcteriztion nd relibility s prmeters then the need for higher performnce is still more eminent. Nnotechnology is highly dvnced science with mny potentil pplictions. Its impct is lredy being felt in mterils engineering, electronics, medicine nd other scientific disciplines. Current reserch in nnotechnology requires multi-disciplinry knowledge, not only in the sciences nd engineering domin but lso in the high performnce computing (HPC) technology. Mny nno-science explortions rely on estblished, efficient HPC nd computtionl lgorithms, prcticl nd relible numericl methods nd lrge-scle computing systems. In our previous opertions we hve been working on dvnced clcultions on Crbon Nnotube, MEMS, Nno fbrictions [1, 2, 13, 14], nd we hve shown how relibility computtions cn benefit from HPC with MATLAB [1], MCCS [2], nd vrious other environments, ech of them hving their pros nd cons [3]. For exmple work such s chrcteriztion of CNT, clcultions of vrious properties of CNT, integrtion of CNT with MEMS (Micro Electro Mechnicl System), nnocomposites of CNT, relibility of CNT bsed devices needs dvnced clcultions. This is becuse single tom cn chnge the entire configurtion of the device mnufctured from Nnomterils. Continuous updtes nd new theories in ech of these res mke the ppliction Nnotechnology more difficult. The min thing we need to work from here is on multiscle modeling nd simultion becuse from the mcro to nno phenomenon everything is linked so we need high computtion power to work phenomenon s we re wre in ll the intermedite scle tht exists from mcro to nno. The lgorithm we re plnning will work nd brekdown the problem sttement in wy so tht we cn distribute the computtion effectively in vrious clusters of HPC system /09/$ IEEE Kindly cite the pper, presenttion or ny other work you refer; this work is indexed in IEEE Xplore DL. Sy no to Plgirism.

2 The best exmple tht cn be stted is CNT bsed complex computtions, which clerly depicts the complexities involved in doing such kind of computtions, nd shows how prlleliztion is importnt in such computtions. Thus by using optimized lgorithms for these clcultions we cn successfully mke computtion optimized for HPC nd mke things esy in Nnotechnology nd relted domins. II. MULTISCALE MODELING & SIMULATION The clcultions re distributed in 4 ctegories s shown in Fig.1. Scle Mcro Level Input Stge/Problem Computtion for Moleculr Dynmics Computtions for Semi Quntum Level Properties Therml Effects Electricl Effects Chemicl Effects Atomic Effects Quntum Effects (Most complex) Mgnetic Effects Fig.1. Division of vrious Computtionl Domins The proper linking of different properties t different level llows us to ccurtely predict phenomenon s tht were prior inexplicble in current models of studies. For exmple in [10] uthor hs demonstrted physicl models elucidting severl fcets of device degrdtion t the nnoscle. It hs been substntited tht vrious qulittive differences must be tken into considertion s devices for scling of devices into the nno relm. The computtions required cn be exemplified by these two formule tht follow. Vrious developments in Nnotech re only fruitful if they re leding to highly relible devices, becuse relibility is n re which is expected to benefit the most from multiscle modeling. In the sme re simplified version of the percoltion model [8, 9] for nnoscle device dmge modeling gives us filure function of the form tox Ft () 11 f() t f() t A x 2 Where, is the defect density generted in block of dimension t, ox A nd x re the oxide thickness nd re respectively. And, the rte of defect cretion for nno-scle devices hs been clculted [10] ssuming the defect cretion events re independent nd tht single electrons re Fig. 2. Vrious Computtions responsible for bond-breking event. The rte eqution for defect cretion is of the first order in the number of defects nd its solution is given s: Nt () 1 exp t Where, N is the number of defects nd is the lifetime for the cretion of defect. The bove formule explicte the need for HPC which needs to be optimized with multi scle modeling. Modeling of mterils nd devices cn be done using the modeling librry, simulte them using the simultion librry, nd then we cn compute the relibility of the device. The relibility depends upon mny prmeters such s environmentl conditions etc. nd the librry will clculte nd nlyze the relibility for the provided prmeters nd specifictions of the device. Also in [12] quntum relm we hve the following exmples to expound our modus operndi. As prticulr exmple, the quntum correction potentil Q cn be rticulted s simple nlyticl function of the distnce z from the surfce nd given s b 1 Q b 4 z

3 Input Dt or Requirement or Problem Sttement Multiscle brekdown nd prmeters for vrious domins of the Input Complex Clcultions from the min Computtion 1 which decides the distribution nd verifictions of prmeters Computtion 2 for Nno Domin computtions, Quntum effects, Nno mechnics chrcteriztion nd relibility Computtion 3 for Micro nd intermedite computtions, like moleculr dynmics, thermodynmics, nd electrodynmics No Synchronizing of Results nd output Fig. 3. Expected Setup Yes where 2 * 12qm 11 b N 2 depl N 32 inv 1/3 nd the terms in b re defined s, q * is the elementry chrge, m is the electron effective mss, is the dielectric constnt of Si, is Ndepl the reduced Plnck constnt, is the sheet density of the N fixed chrges in the depletion region, nd inv is the sheet density of the inversion electrons. The energy gp for Egp semiconducting crbon nnotubes [11] is formulted s E gp E 2 d cc cc CNT dcnt E cc is the where is the crbon nnotube dimeter, crbon-to-crbon tight-binding overlp energy nd cc is the nerest-neighbour crbon-to-crbon distnce ( cc nm). Model for elementry computtion of elemetry level bstrtion re given s follows Electrosttic Potentil Electrosttic potentil is defined in terms of electric field E s: Ed E C

4 Dt nd Problem Division Discreet Computtions Kinetic Theory Continuum Theory Quntum Mechnics Moleculr Dynmics SIMT execution Synchroniztion Fig. 4. Division of Computtion Anlysis & Result Where: E is the electrosttic potentil t the point under considertion, C is n rbitrry pth connecting the point with zero potentil to the point under considertion, nd E is the mgnitude of electric field t tht point. Kinetic theory of gses Expression for the pressure P 2 Nmv rms 3V Where: N is the number of molecules, m is the moleculr mss, v rms is the root-men-squre velocity of the collection of prticles, nd V is the volume of the gs. CONCLUSION HPC cn ccelerte reserch in Nnotechnology by optimizing the distribution of computtions nd tking dvntge of the recent developments in CUDA. The integrtion of other tools from MATLAB mkes the complex Nno technologicl clcultions esier to operte on, the execution is fster nd there is lesser response time in getting the output result. Thus we hve tried to illustrte novel pproch for Nnoscle Modeling nd Computtions in this regrd which cn led to ccelertion of work in this re. Connection nd lloction of the problems in CUDA bsed HPC setup nd conceivble future developments hve been explined elbortely. With the developments in multi scle modeling still t n erly stge for nnotechnology bsed clcultion these results cn dd to more innovtion in computtion nnotechnology.

5 Discreet Computtions Grid 1 Quntum Mechnics Grid 2 Moleculr Dynmics Grid 3 Kinetic Theory Grid 4 Continuum Theory Fig. 5. Discreet Computtionl Grids REFERENCES [1] Rohit P., Stydhr J., Distributive Computing for relibility nlysis of MEMS devices using MATLAB, Proc. ACM Interntionl Conference on Advnces in Computing, Communiction nd Control, ICAC3, pp , Jn , DOI= / [2] Rohit P., Stydhr J., Optimizing HPC for Computtionl Nnotechnology in MCCS Environment, Proc. 6th Interntionl Conference on Electricl Engineering/Electronics, Computer, Telecommunictions, nd Informtion Technology, ECTI-CON 09, 7-9 My DOI= /ECTICON [3] Rohit P., Stydhr J., MPI & PVM bsed HPC setups for Multi-Scle Modeling Proc. IEEE Interntionl Advnce Computing Conference, pp , 6-7 Mr [4] Coventorwre, Retrived from [5] Chelikowsky J.R., Rtner M.A., Nnoscience, nnotechnology, nd modeling, Proc. Computing in Science & Engineering, Vol. 3, Issue 4, pp , Jul./Aug [6] Srivstv D., Menon M., Kyeongje Cho, Computtionl nnotechnology with crbon nnotubes nd fullerenes, Proc. Computing in Science & Engineering, Vol. 3, Issue 4, pp , Jul./Aug [7] McMhon W., Hggg A., Hess K., Relibility scling issues for nnoscle devices, IEEE Trnsctions on Nnotechnology, Vol. 2, Issue 1, pp , Mr [8] Degreve R., Groeseneken G., Bellens R., Ogier J.L., Deps M., Roussel P.J., Mes H.E., New insights in the reltion between electron trp genertion nd the sttisticl properties of oxide brekdown, IEEE Trnsctions on Electron Devices, Vol. 45, pp , Apr [9] Stthis J.H., Percoltion model for gte oxide brekdown, J. Appl. Phys., Vol. 86, No. 10, pp , Nov., [10] McMhon W., Hggg A., Hess K., Relibility scling issues for nnoscle devices, IEEE Trnsctions on Nnotechnology, Vol. 2, Issue 1, pp , Mr. 2003, DOI= /TNANO [11] Lyshevski M.A., Crbon nnotubes nlysis, clssifiction nd chrcteriztion, Proc. 4th IEEE Conference on Nnotechnology 2004, pp , Aug. 2004, DOI= /NANO [12] Sno N., Hiroki A., Mtsuzw K., Device modeling nd simultions towrd sub-10 nm semiconductordevices, IEEE Trnsctions on Nnotechnology, Vol. 1, Issue 1, pp , Mr. 2002, DOI= /TNANO [13] Rohit P., Stydhr J., Slmn Ahmed, Wireless Sensor Network: Simulink Modeling nd Relibility of Nno-Nodes, Proc. 2nd Interntionl Workshop on Electron Devices nd Semiconductor Technology, IEDST 2009, 1-2 Jun. 2009, DOI= /EDST [14] Rohit P., Stydhr J., Multi-Scle Modeling nd Anlysis of Nno- RFID Systems on HPC Setup, Contemporry Computing, Communictions in Computer nd Informtion Science, Springer Berlin Heidelberg, Vol. 40, Aug. 2009, DOI= / _61.