Petascaling and Performance Analysis of DALTON on Different Platforms

The work aims at evaluating the performance of DALTON on different platforms and implementing new strategies to enable the code for petascaling. The activities have been organized into four tasks within PRACE project: (i) Analysis of the current status of the DALTON quantum mechanics (QM) code and identification of bottlenecks, implementation of several performance improvements of DALTON QM and first attempt of hybrid parallelization; (ii) Implementation of MPI integral components into LSDALTON, improvements of optimization and scalability, interface of matrix operations to PBLAS and ScaLAPACK numerical library routines; (iii) Interfacing the DALTON and LSDALTON QM codes to the ChemShell quantum mechanics/molecular mechanics (QM/MM) package and benchmarking of QM/MM calculations using this approach; (vi) Analysis of the impact of DALTON QM system components with Dimemas. Part of the results reported here has been achieved through the collaboration with ScalaLife project.

[1]  Alexey A. Sokol,et al.  Characterization of hydrogen dissociation over aluminium-doped zinc oxide using an efficient massively parallel framework for QM/MM calculations , 2011, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[2]  U. Ryde,et al.  Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein. , 2011, Physical chemistry chemical physics : PCCP.

[3]  Jacob Kongsted,et al.  Excited States in Solution through Polarizable Embedding , 2010 .

[4]  Jacob Kongsted,et al.  Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship , 2010, Proceedings of the National Academy of Sciences.

[5]  Trygve Helgaker,et al.  An efficient density-functional-theory force evaluation for large molecular systems. , 2010, The Journal of chemical physics.

[6]  H. Ågren,et al.  Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections , 2009 .

[7]  Walter Thiel,et al.  DL-FIND: an open-source geometry optimizer for atomistic simulations. , 2009, The journal of physical chemistry. A.

[8]  Zilvinas Rinkevicius,et al.  Density functional restricted-unrestricted approach for nonlinear properties: application to electron paramagnetic resonance parameters of square planar copper complexes. , 2008, The Journal of chemical physics.

[9]  Jacob Kongsted,et al.  Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde. , 2007, The Journal of chemical physics.

[10]  Paweł Sałek,et al.  Linear-scaling implementation of molecular electronic self-consistent field theory. , 2007, The Journal of chemical physics.

[11]  Ž. Rinkevičius,et al.  General excitations in time-dependent density functional theory. , 2007, The Journal of chemical physics.

[12]  Ian J. Bush,et al.  The GAMESS-UK electronic structure package: algorithms, developments and applications , 2005 .

[13]  Paweł Sałek,et al.  Density functional theory of nonlinear triplet response properties with applications to phosphorescence , 2003 .