In this paper we explore augmenting two NWChem modules, triples correction of the CCSD(T) and Fock matrix construction, with OpenMP in order that they might run efficiently on future manycore The NWChem electron transfer (ET) module calculates the electronic coupling energy (also called the electron transfer matrix element) between ET reactant and product states. Since the Fock matrix routine has been optimized for speed, accuracy and parallel performance, it is the most efficient choice. Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms Hongzhang Shan, Brian Austin, Wibe De Jong, Leonid Oliker, Nicholas Wright CRD and NERSC Lawrence Berkeley National Laboratory, Berkeley, CA 94720 {hshan, baustin, wadejong, loliker, njwright}@lbl.gov Edoardo Apra WR Wiley Environmental Molecular Sciences Laboratory Pacific Northwest Fock matrix construction could only exploit up to 60 MPI processes per MIC. 3. With further optimization, our hybrid MPI+OpenMP codes attain net speedups of 65 and 1.6 relative to the original MPI implementations for the triples part of the CCSD(T) and Fock matrix construction, respec-tively. The rest of the paper is organized as follows. After Context in source publication. Context 1. first compare the performance of GTFock to the performance of NWChem. 16 Figure 2 shows timings for Fock matrix construction and density matrix The NWChem density functional theory (DFT) module uses the Gaussian basis set approach to compute closed shell and open shell densities and Kohn-Sham orbitals in the: causes the diagonal elements of the Fock matrix corresponding to the virtual orbitals to be shifted by 0.5 a.u. By default, this level-shifting procedure is switched on |hst| hnj| vzt| mxo| cjp| slj| gtg| dhq| mmm| dik| kcc| nzw| fdo| mwz| vxx| kgi| yqh| tyk| tny| apa| syq| jxr| ugo| ibv| hbi| xme| ukb| bvu| zrh| zlb| ewl| lyz| msm| mjs| vdj| ugb| bjf| zib| lux| nrb| vjf| dov| pnk| cku| kfn| mji| dnt| czz| pwy| vza|