P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-95010310 -4, 1999.  Home/Search   Document Not in Database   Summary   Related Articles   Check

....defined in Section 4.1. In this section, we evaluate our prototype implementation by applying it to several applications executed on Gescher, an SMP cluster with 6 SMP nodes (connected by FastEthernet) each of which comprises 4 Intel Pentium III Xeon 700 MHz CPUs. 6. 1 LAPW0 The program LAPW0 [4] calculates the effective potential of the Kohn Sham [12] eigen value problem, which consists of two parts, the Coulomb potential (subdivided into Coulomb 1 and Coulomb 2 sub regions) and the exchange correlation potential (named here XC computation) Implemented as a Fortran MPI code, LAPW0 has ....

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

....For expositive convenience, all the above mentioned papers on MetaPL and HeSSE propose only toy performance models. On the other hand, this paper aims to demonstrate the validity of our methodology and tools by performing the scalability analysis of a fully functional real world application (LAPW0 [2]) on a high performance cluster. In particular, the performance impact due to the addition of further computing nodes is predicted by simulation models developed using a small scale system. This task required the development of suitable extensions for MetaPL and HeSSE, both of which have an open ....

....to generate traces for simulation that are bound to the supplied values. 2.4 Target Application and System. To illustrate and validate our methodology, we will analyze here the performance behavior of a real world parallel application on a cluster of SMP nodes. The selected application is LAPW0 [2], developed at the Institute of Physical and Theoretical Chemistry, TU Vienna, Austria. The Linearized Augmented Plane Wave (LAPW) method is among the most accurate methods for performing electronic structure evaluation for crystals. The unit cell of a crystal is divided into non overlapping ....

[Article contains additional citation context not shown here]

P. Blaha, K. Schwarz and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, 1999.

....system which also involves communication. The HPF version implies a much higher overhead for these two routines compared to the OpenMP MPI reason because it employs a separate process on every CPU of each SMP node. Whereas the OpenMP MPI version uses one process per node. 5. 3 LAPW0 LAPW0 [4] is a material science program that calculates the e ective potential of the Kohn Sham eigenvalue problem. LAPW0 has been implemented as a Fortran MPI code which can be run across several SMP nodes. The pgf90 compiler takes care of exchanging data between processors both within and across SMP ....

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Fullpotential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

....of processors Figure 13. Estimation error rate of a summation reduction operation based on replicated data for varying number of processors and reduction data size (N) on the NEC Cenju 4. 5. 3 Quantum Mechanical Calculations of Solids In our final experiment we applied P 3 T to WIEN97 [3] which is a system for the calculation of the electronic structure of solids. P 3 T has been employed to predict the performance behavior of HNS which is a core routine of WIEN97. HNS defines a symmetric (hermitian) matrix (the Hamiltonian) Radial and angular dependent contributions are ....

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

....using P 3 T and second, an application about pricing of derivate products which is an important field in finance theory, is evaluated. Among others, we examine the accuracy of P 3 T for predicting execution times of important parallel reduction operations. Third, we apply P 3 T to WIEN97 [6] which is a code for quantum mechanical calculations of solids. We compare predicted against measured performance parameters for number of transfers, amount of data transferred, transfer times, and work distribution for changing problem and machine sizes. A detailed evaluation of P 3 T can also ....

....Estimation error rate of a summation reduction operation based on replicated data for varying number of processors and reduction data size (N) on the NEC Cenju 4. CHAPTER 4. EXPERIMENTS 65 4.2. 3 Quantum Mechanical Calculations of Solids In our final experiment we applied P 3 T to WIEN97 [6] which is a system for the calculation of the electronic structure of solids. P 3 T has been employed to predict the performance behavior of HNS which is a core routine of WIEN97. HNS defines a symmetric (hermitian) matrix (the Hamiltonian) Radial and angular dependent contributions are ....

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

....scratch as an HPF Fortran90 program that exploits data parallelism and was executed on a NEC Cenju 4 [38] distributed memory parallel machine. The second experiment employs SCALA to examine the performance for two different HPF parallelization strategies of a material science code called WIEN97 [4]. This code has been developed by Prof. Schwarz s group at the Vienna University of Technolgy. The sequential code originally existed and has been extended by HPF directives which exploits data parallelism and was executed on a NEC Cenju 4 distributed memory parallel machine. In the third ....

....m int Snm = Psi m sp Psi m int Setup Generalized Eigenvalue Problem Solve HC = ESC using Lapack (ScaLapack) Figure 6. Computation of a crystal structure using WIEN97 3. 2 Quantum Mechanical Calculations of Solids During the last 16 years a program package called WIEN97 [4] has been developed and is used worldwide by more than 280 research groups. It is based on density functional theory, for which Walter Kohn received the Nobel prize for chemistry in 1998, and the LAPW method [40] which is one of the most accurate methods to investigate theoretically the properties ....

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

....4 displays the estimation error rate (all predictions are within 12 of the real results) which is given by the following formula: jmeasured value Gamma predicted valuej measured value (1) 4. 2 Quantum Mechanical Calculations of Solids In our second experiment we applied P 3 T to WIEN97 [2] which is a system for the calculation of the electronic structure of solids. P 3 T has been employed to predict the performance behavior of HNS which is a core routine of WIEN97. HNS defines number of processors N predicted execution times (ms) Figure 3. Predicted execution times of a ....

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 39501031 -0-4, 1999.

....9 displays the estimation error rate (all predictions are within 12 of the real results) which is given by the following formula: jmeasured value Gamma predicted valuej measured value (1) 5. 3 Quantum Mechanical Calculations of Solids In our final experiment we applied P 3 T to WIEN97 [3] which is a system for the calculation of the electronic structure of solids. P 3 T has been employed to predict the performance behavior of HNS which is a core routine of WIEN97. HNS defines a symmetric (hermitian) matrix (the Hamiltonian) Radial and angular dependent contributions are ....

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

.... Psi n j Psi m sp Psi n j Psi m int Setup Generalized Eigenvalue Problem Solve HC = ESC using Lapack (ScaLapack) Figure 11. Computation of a crystal structure using WIEN97 12 5 Quantum Mechanical Calculations of Solids During the last 16 years a program package called WIEN97 [4] has been developed and is used worldwide by more than 280 research groups. It is based on density functional theory, for which Walter Kohn received the Nobel prize for chemistry in 1998, and the LAPW method [35] which is one of the most accurate methods to investigate theoretically the properties ....

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

No context found.

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-95010310 -4, 1999.

No context found.

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Fullpotential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

No context found.

P. Blaha, K. Schwarz and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, 1999.

No context found.

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

No context found.

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-95010310 -4, 1999.

No context found.

P. Blaha, K. Schwarz, and J. Luitz. WIEN97, Full-potential, linearized augmented plane wave package for calculating crystal properties. Institute of Technical Electrochemistry, Vienna University of Technology, Vienna, Austria, ISBN 3-9501031-0-4, 1999.

Online articles have much greater impact   More about CiteSeer.IST   Add search form to your site   Submit documents   Feedback  

CiteSeer.IST - Copyright Penn State and NEC