This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel code tailored to the characteristics of the target architecture. Several components of the synthesis system are described, focusing on performance optimization issues that they address.

As both electronic structure methods and the computers on which they are run become increasingly complex, the task of producing robust, reliable, high-performance implementations of methods at a rapid pace becomes increasingly daunting. In this paper we present an overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both productivity and performance through automatic code generation. The TCE is designed to take equations for many-body methods in a convenient high-level form and acts like an optimizing compiler, producing an implementation tuned to the target computer system and even to the specific chemical problem of interest. We provide examples to illustrate the TCE approach, including the ability to target different parallel programming models, and the effects of particular optimizations. * This paper is dedicated to Prof. Rodney J. Bartlett on the occasion of his 60 th birthday.

Abstract. This paper describes an approach to synthesis of efficient out-of-core code for a class of imperfectly nested loops that represent tensor contraction computations. Tensor contraction expressions arise in many accurate computational models of electronic structure. The developed approach combines loop fusion with loop tiling and uses a performance-model driven approach to loop tiling for the generation of out-of-core code. Experimental measurements are provided that show a good match with model-based predictions and demonstrate the effectiveness of the proposed algorithm.

No abstract

Introduction: We present a case of cutaneous penicilliosis in a paediatric patient with acute myeloid leukaemia (AML). Case report: A 2-year-old boy with AML first developed probable pulmonary aspergillosis during induction chemotherapy in an overseas centre in May 2013, and was treated with AmBisome and voriconazole. When he was admitted to our centre with relapsed AML in October 2013, he was given a fifth course of chemotherapy, and treated with AmBisome for probable pulmonary aspergillosis in view of pulmonary nodular opacities on computed tomography. He thereafter developed an erythematous skin lesion with central eschar on his right hand and left calf. Serum and bronchoalveolar lavage galactomannan antigen (GM Ag) indices increased to a value of >10. AmBisome was changed to voriconazole, and caspofungin was added for 10 days. The left calf skin biopsy showed abundant fungal hyphae with septations. A skin culture grew Penicillium citrinum with MICs (μg ml− 1) of: caspofungin 0.016, itraconazole 0.5, amphotericin 1.5 and voriconazole >256.Caspofungin and itraconazole were commenced, and voriconazole was discontinued. The skin lesions and serial GM Ag indices improved. The patient later developed increasing GM Ag indices to a value of >10, which was attributed to Aspergillus flavus left pulmonary mycetoma, which was surgically resected. He eventually succumbed to relapsed AML after a bone-marrow transplant. Conclusion: To the best of our knowledge, this is the first paediatric case of P. citrinum infection. Rising GM Ag indices were attributed to cross-reactivity of Penicillium spp. with GM Ag enzyme immunoassays.