3,224 research outputs found
Best practices for HPM-assisted performance engineering on modern multicore processors
Many tools and libraries employ hardware performance monitoring (HPM) on
modern processors, and using this data for performance assessment and as a
starting point for code optimizations is very popular. However, such data is
only useful if it is interpreted with care, and if the right metrics are chosen
for the right purpose. We demonstrate the sensible use of hardware performance
counters in the context of a structured performance engineering approach for
applications in computational science. Typical performance patterns and their
respective metric signatures are defined, and some of them are illustrated
using case studies. Although these generic concepts do not depend on specific
tools or environments, we restrict ourselves to modern x86-based multicore
processors and use the likwid-perfctr tool under the Linux OS.Comment: 10 pages, 2 figure
Sulfur cycling in freshwater sediments
Organic sulfur containing compounds represent greater than 80% of the total sulfur in sediments of eutrophic freshwater lakes. Although sedimentary sulfur is predominantly in the form of organic compounds, more sulfur is transformed by sulfate reduction than by any other process. Rates of sulfate reduction in these sediments average 7 mmol/sq m/day. This rate is 19 times greater than the net rate of production of inorganic sulfur from organic compounds on an annual basis
Isochoric, isobaric and ultrafast conductivities of aluminum, lithium and carbon in the warm dense matter (WDM) regime
We study the conductivities of (i) the equilibrium isochoric state
(), (ii) the equilibrium isobaric state (),
and also the (iii) non-equilibrium ultrafast matter (UFM) state () with the ion temperature less than the the electron temperature
. Aluminum, lithium and carbon are considered, being increasingly complex
warm dense matter (WDM) systems, with carbon having transient covalent bonds.
First-principles calculations, i.e., neutral-pseudoatom (NPA) calculations and
density-functional theory (DFT) with molecular-dynamics (MD) simulations, are
compared where possible with experimental data to characterize and . The NPA are
closest to the available experimental data when compared to results from
DFT+MD, where simulations of about 64-125 atoms are typically used. The
published conductivities for Li are reviewed and the value at a temperature of
4.5 eV is examined using supporting X-ray Thomson scattering calculations. A
physical picture of the variations of with temperature and density
applicable to these materials is given. The insensitivity of to
below 10 eV for carbon, compared to Al and Li, is clarified.Comment: 10 figure
Two-temperature pair potentials and phonon spectra for simple metals in the warm dense matter regime
We develop ion-ion pair potentials for Al, Na and K for densities and
temperatures relevant to the warm-dense-matter (WDM) regime. Furthermore, we
emphasize non-equilibrium states where the ion temperature differs from
the electron temperature . This work focuses mainly on ultra-fast
laser-metal interactions where the energy of the laser is almost exclusively
transferred to the electron sub-system over femtosecond time scales. This
results in a two-temperature system with and with the ions still at
the initial room temperature . First-principles calculations, such as
density functional theory (DFT) or quantum Monte Carlo, are as yet not fully
feasible for WDM conditions due to lack of finite- features, e.g.
pseudopotentials, and extensive CPU time requirements. Simpler methods are
needed to study these highly complex systems. We propose to use two-temperature
pair potentials constructed from linear-response theory
using the non-linear electron density obtained from finite-
DFT with a single ion immersed in the appropriate electron fluid. We compute
equilibrium phonon spectra at which are found to be in very good
agreement with experiments. This gives credibility to our non-equilibrium
phonon dispersion relations which are important in determining thermophysical
properties, stability, energy-relaxation mechanisms and transport coefficients.Comment: International Conf. on Strongly-Coupled Coulombo Systems (SCCS) 201
Modelling the atomic structure of very high-density amorphous ice
The structure of very high-density amorphous (VHDA) ice has been modelled by
positionally disordering three crystalline phases, namely ice IV, VI and XII.
These phases were chosen because only they are stable or metastable in the
region of the ice phase diagram where VHDA ice is formed, and their densities
are comparable to that of VHDA ice. An excellent fit to the medium range of the
experimentally observed pair-correlation function g(r) of VHDA ice was obtained
by introducing disorder into the positions of the H2O molecules, as well as
small amounts of molecular rotational disorder, disorder in the O--H bond
lengths and disorder in the H--O--H bond angles. The low-k behaviour of the
experimental structure factor, S(k), is also very well reproduced by this
disordered-crystal model. The fraction of each phase present in the best-fit
disordered model is very close to that observed in the probable crystallization
products of VHDA ice. In particular, only negligible amounts of ice IV are
predicted, in accordance with experimental observation.Comment: 4 pages, 3 figures, 1 table, v2: changes made in response to
referees' comments, the justification for using certain ice phases is
improved, and ice IV is now disordered as wel
Assessment of deep cryogenic heat-treatment impact on the microstructure and surface chemistry of austenitic stainless steel
This systematic study deals with the influence of deep cryogenic treatment (DCT) on microstructure and surface properties of austenitic stainless steel AISI 304 L on different length scales and in the surface region. The study incorporates different analysis techniques, such as light microscopy, scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), electron backscatter diffraction (EBSD), high-resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ions mass spectrometry (ToF-SIMS). DCT modifies the microstructure of treated samples through promoted precipitation of Cr7C3 carbides, induced twinning and α-martensite formation. Additionally, XPS/AR-XPS and ToF-SIMS results also provide evidence of modified oxidation dynamics of DCT samples compared to conventionally heat-treated samples with increase of the Fe-oxide fraction and lower Cr-oxide fraction in the surface oxide layer. An evaluation of oxidation states and ions distribution within the surface layer of deep cryogenically heat-treated stainless steel AISI 304 L is conducted with XPS/ToF-SIMS. These results are correlated with the microstructural changes and nitrogen diffusivity induced by DCT, which are associated with modified oxidation behaviour of AISI 304 L. These results provide further understanding of DCT dynamic on the overall microstructure and the corresponding surface behaviour
Sulfur reduction in sediments of marine and evaporite environments
Transformations of sulfur in sediments of ponds ranging in salinities from that of normal seawater to those of brines saturated with sodium chloride were examined. The chemistry of the sediment and pore waters were focused on with emphasis on the fate of sulfate reduction. The effects of increasing salinity on both forms of sulfur and microbial activity were determined. A unique set of chemical profiles and sulfate-reducing activity was found for the sediments of each of the sites examined. The quantity of organic matter in the salt pond sediments was significantly greater than that occurring in the adjacent intertidal site. The total quantitative and qualitative distribution of volatile fatty acids was also greater in the salt ponds. Volatile fatty acids increased with salinity
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