Measurements of the CKM angle beta in charmless loop-dominated B meson decays at BaBar

We report on preliminary measurements of time-dependent CP-violation asymmetries in charmless neutral B meson decays to K+K-K0 (including resonant decays phiK0 and f0K0), eta'K0, pi0K0s, K0sK0sK0s, K0sK0s, rho0K0s, omegaK0s. The results are obtained from a data sample of up to 347 million BBbar pairs produced by e+e- annihilation at the Y(4S) resonance collected with the BaBar detector at the PEP-2 asymmetric-energy B-meson Factory at SLAC.Comment: 6 pages, contributed to the Proceedings of ICHEP200

Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI

Matrix-matrix multiplication is a basic operation in linear algebra and an essential building block for a wide range of algorithms in various scientific fields. Theory and implementation for the dense, square matrix case are well-developed. If matrices are sparse, with application-specific sparsity patterns, the optimal implementation remains an open question. Here, we explore the performance of communication reducing 2.5D algorithms and one-sided MPI communication in the context of linear scaling electronic structure theory. In particular, we extend the DBCSR sparse matrix library, which is the basic building block for linear scaling electronic structure theory and low scaling correlated methods in CP2K. The library is specifically designed to efficiently perform block-sparse matrix-matrix multiplication of matrices with a relatively large occupation. Here, we compare the performance of the original implementation based on Cannon's algorithm and MPI point-to-point communication, with an implementation based on MPI one-sided communications (RMA), in both a 2D and a 2.5D approach. The 2.5D approach trades memory and auxiliary operations for reduced communication, which can lead to a speedup if communication is dominant. The 2.5D algorithm is somewhat easier to implement with one-sided communications. A detailed description of the implementation is provided, also for non ideal processor topologies, since this is important for actual applications. Given the importance of the precise sparsity pattern, and even the actual matrix data, which decides the effective fill-in upon multiplication, the tests are performed within the CP2K package with application benchmarks. Results show a substantial boost in performance for the RMA based 2.5D algorithm, up to 1.80x, which is observed to increase with the number of involved processes in the parallelization.Comment: In Proceedings of PASC '17, Lugano, Switzerland, June 26-28, 2017, 10 pages, 4 figure

A comprehensive review of transcranial magnetic stimulation in secondary dementia

Although primary degenerative diseases are the main cause of dementia, a non-negligible proportion of patients is affected by a secondary and potentially treatable cognitive disorder. Therefore, diagnostic tools able to early identify and monitor them and to predict the response to treatment are needed. Transcranial magnetic stimulation (TMS) is a non-invasive neurophysiological technique capable of evaluating in vivo and in "real time" the motor areas, the cortico-spinal tract, and the neurotransmission pathways in several neurological and neuropsychiatric disorders, including cognitive impairment and dementia. While consistent evidence has been accumulated for Alzheimer's disease, other degenerative cognitive disorders, and vascular dementia, to date a comprehensive review of TMS studies available in other secondary dementias is lacking. These conditions include, among others, normal-pressure hydrocephalus, multiple sclerosis, celiac disease and other immunologically mediated diseases, as well as a number of inflammatory, infective, metabolic, toxic, nutritional, endocrine, sleep-related, and rare genetic disorders. Overall, we observed that, while in degenerative dementia neurophysiological alterations might mirror specific, and possibly primary, neuropathological changes (and hence be used as early biomarkers), this pathogenic link appears to be weaker for most secondary forms of dementia, in which neurotransmitter dysfunction is more likely related to a systemic or diffuse neural damage. In these cases, therefore, an effort toward the understanding of pathological mechanisms of cognitive impairment should be made, also by investigating the relationship between functional alterations of brain circuits and the specific mechanisms of neuronal damage triggered by the causative disease. Neurophysiologically, although no distinctive TMS pattern can be identified that might be used to predict the occurrence or progression of cognitive decline in a specific condition, some TMS-associated measures of cortical function and plasticity (such as the short-latency afferent inhibition, the short-interval intracortical inhibition, and the cortical silent period) might add useful information in most of secondary dementia, especially in combination with suggestive clinical features and other diagnostic tests. The possibility to detect dysfunctional cortical circuits, to monitor the disease course, to probe the response to treatment, and to design novel neuromodulatory interventions in secondary dementia still represents a gap in the literature that needs to be explored

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms

We push the boundaries of electronic structure-based ab-initio molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine learning potentials. We achieve this breakthrough by combining innovations in linear-scaling AIMD, efficient and approximate sparse linear algebra, low and mixed-precision floating-point computation on GPUs, and a compensation scheme for the errors introduced by numerical approximations. The core of our work is the non-orthogonalized local submatrix method (NOLSM), which scales very favorably to massively parallel computing systems and translates large sparse matrix operations into highly parallel, dense matrix operations that are ideally suited to hardware accelerators. We demonstrate that the NOLSM method, which is at the center point of each AIMD step, is able to achieve a sustained performance of 324 PFLOP/s in mixed FP16/FP32 precision corresponding to an efficiency of 67.7% when running on 1536 NVIDIA A100 GPUs

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension