TY  - BOOK
A1  - Grotendorst, Johannes
T1  - Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC), Research Centre Jülich, Germany 8 - 10 February 1999
Y1  - 2000
SN  - 981-02-4232-8
N1  - Workshop on Molecular Dynamics on Parallel Computers <1999, Jülich> ;  John-von-Neumann-Institut für Computing <Jülich>
PB  - World Scientific
CY  - Singapore
ER  - 
TY  - BOOK
A1  - Grotendorst, Johannes
A1  - Dornseiffer, Jürgen
A1  - Schoberth, Siegfried M.
T1  - Symbolic-numeric computation techniques for problem-solving in Physical Chemistry and Biochemistry . Stand 08.06.1994 / Grotendorst, Johannes ; Dornseiffer, Jürgen ; Schoberth, Siegfried M.
Y1  - 1994
N1  - zgl. Technical Report KFA-ZAM-IB-9414 ; Proceedings of the Maple Summer Workshop and Symposium (MSWS'94), Rensselaer Polytechnic Institute, 9-13 August 1994, Troy, New York
PB  - ZAM, KFA
CY  - Jülich
ER  - 
TY  - BOOK
A1  - Grotendorst, Johannes
A1  - Dornseiffer, Jürgen
A1  - Schoberth, Siegfried M.
T1  - Symbolic-numeric computation techniques for problem-solving in Physical Chemistry and Biochemistry . Stand 08.06.1994 / Grotendorst, Johannes ; Dornseiffer, Jürgen ; Schoberth, Siegfried M.
Y1  - 1994
N1  - zgl. Technical Report KFA-ZAM-IB-9414 ; Proceedings of the Maple Summer Workshop and Symposium (MSWS'94), Rensselaer Polytechnic Institute, 9-13 August 1994, Troy, New York
PB  - ZAM, KFA
CY  - Jülich
ER  - 
TY  - JOUR
A1  - Grotendorst, Johannes
T1  - Supercomputer programmieren - ein besonderes Studienangebot in Jülich
JF  - Junge Wissenschaft. 27 (2012), H. 94
Y1  - 2012
SN  - 0179-8529
SP  - 12
EP  - 14
PB  - -
ER  - 
TY  - BOOK
A1  - Grotendorst, Johannes
T1  - Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Audio-Visual Lecture Notes / Grotendorst, Johannes [Ed.]
Y1  - 2002
SN  - 3-00-010000-8
N1  - NIC series ; 14
PB  - NIC
CY  - Jülich
ER  - 
TY  - BOOK
A1  - Grotendorst, Johannes
T1  - Quantum simulations of complex many-body systems: from theory to algorithms : winter school, 25 February - 1 March 2002, Rolduc Conference Centre, Kerkrade, the Netherlands ; poster presentations / ed. by Johannes Grotendorst
Y1  - 2002
SN  - 3-00-009058-4
N1  - NIC series ; 11 ; Winter school ; (2002.02.25-03.01 : ; Kerkrade)
PB  - NIC
CY  - Jülich
ER  - 
TY  - BOOK
A1  - Grotendorst, Johannes
T1  - Quantum simulations of complex many body systems/<1>
Y1  - 2002
SN  - 3-00-009057-6
N1  - NIC series ; 10 ; John-von-Neumann-Institut für Computing <Jülich>
PB  - Forschungszentrum Jülich
CY  - Jülich
ER  - 
TY  - JOUR
A1  - Gutheil, Inge
A1  - Berg, Tommy
A1  - Grotendorst, Johannes
T1  - Performance Analysis of Parallel Eigensolvers of two Libraries on BlueGene/P
JF  - Journal of Mathematics and Systems Science
N2  - Many applications in computational science and engineering require the computation of eigenvalues and vectors of dense symmetric or Hermitian matrices. For example, in DFT (density functional theory) calculations on modern supercomputers 10% to 30% of the eigenvalues and eigenvectors of huge dense matrices have to be calculated. Therefore, performance and parallel scaling of the used eigensolvers is of upmost interest. In this article different routines of the linear algebra packages ScaLAPACK and Elemental for parallel solution of the symmetric eigenvalue problem are compared concerning their performance on the BlueGene/P supercomputer. Parameters for performance optimization are adjusted for the different data distribution methods used in the two libraries. It is found that for all test cases the new library Elemental which uses a two-dimensional element by element distribution of the matrices to the processors shows better performance than the old ScaLAPACK library which uses a block-cyclic distribution.
KW  - performance analysis
KW  - Elemental
KW  - ScaLAPACK
KW  - eigensolvers
KW  - Numerical linear algebra
Y1  - 2012
U6  - http://dx.doi.org/10.17265/2159-5291/2012.04.003
SN  - 2159-5291
VL  - 2
IS  - 4
SP  - 231
EP  - 236
PB  - David Publishing
CY  - Libertyville
ER  - 
TY  - JOUR
A1  - Grotendorst, Johannes
A1  - Jansen, Paul
A1  - Schoberth, Siegfried
T1  - On Solving the McConnell Equations in Biochemistry / Grotendorst, Johannes ; Jansen, Paul ; Schoberth, Siegfried
JF  - MapleTech. 1 (1993)
Y1  - 1993
SN  - 1061-5733
N1  - zgl. Technical Report KFA-ZAM-IB-9314 ; The Maple Technical Newsletter
SP  - 56
EP  - 62
ER  - 
TY  - JOUR
A1  - Grotendorst, Johannes
T1  - On calculating the rate of linear convergence of non-linear transformed sequences
JF  - Proceeding SNC '11 Proceedings of the 2011 International Workshop on Symbolic-Numeric Computation
Y1  - 2011
SN  - 978-1-4503-0515-0
SP  - 24
EP  - 33
PB  - ACM
CY  - New York, NY
ER  -