26,238 research outputs found
Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
Various strategies to implement efficiently QMC simulations for large
chemical systems are presented. These include: i.) the introduction of an
efficient algorithm to calculate the computationally expensive Slater matrices.
This novel scheme is based on the use of the highly localized character of
atomic Gaussian basis functions (not the molecular orbitals as usually done),
ii.) the possibility of keeping the memory footprint minimal, iii.) the
important enhancement of single-core performance when efficient optimization
tools are employed, and iv.) the definition of a universal, dynamic,
fault-tolerant, and load-balanced computational framework adapted to all kinds
of computational platforms (massively parallel machines, clusters, or
distributed grids). These strategies have been implemented in the QMC=Chem code
developed at Toulouse and illustrated with numerical applications on small
peptides of increasing sizes (158, 434, 1056 and 1731 electrons). Using 10k-80k
computing cores of the Curie machine (GENCI-TGCC-CEA, France) QMC=Chem has been
shown to be capable of running at the petascale level, thus demonstrating that
for this machine a large part of the peak performance can be achieved.
Implementation of large-scale QMC simulations for future exascale platforms
with a comparable level of efficiency is expected to be feasible
Multi-Architecture Monte-Carlo (MC) Simulation of Soft Coarse-Grained Polymeric Materials: SOft coarse grained Monte-carlo Acceleration (SOMA)
Multi-component polymer systems are important for the development of new
materials because of their ability to phase-separate or self-assemble into
nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction
with a soft, coarse-grained polymer model is an established technique to
investigate these soft-matter systems. Here we present an im- plementation of
this method: SOft coarse grained Monte-carlo Accelera- tion (SOMA). It is
suitable to simulate large system sizes with up to billions of particles, yet
versatile enough to study properties of different kinds of molecular
architectures and interactions. We achieve efficiency of the simulations
commissioning accelerators like GPUs on both workstations as well as
supercomputers. The implementa- tion remains flexible and maintainable because
of the implementation of the scientific programming language enhanced by
OpenACC pragmas for the accelerators. We present implementation details and
features of the program package, investigate the scalability of our
implementation SOMA, and discuss two applications, which cover system sizes
that are difficult to reach with other, common particle-based simulation
methods
CRANKITE: a fast polypeptide backbone conformation sampler
Background: CRANKITE is a suite of programs for simulating backbone conformations of polypeptides and proteins. The core of the suite is an efficient Metropolis Monte Carlo sampler of backbone conformations in continuous three-dimensional space in atomic details.
Methods: In contrast to other programs relying on local Metropolis moves in the space of dihedral angles, our sampler utilizes local crankshaft rotations of rigid peptide bonds in Cartesian space.
Results: The sampler allows fast simulation and analysis of secondary structure formation and conformational changes for proteins of average length
Design and optimization of a portable LQCD Monte Carlo code using OpenACC
The present panorama of HPC architectures is extremely heterogeneous, ranging
from traditional multi-core CPU processors, supporting a wide class of
applications but delivering moderate computing performance, to many-core GPUs,
exploiting aggressive data-parallelism and delivering higher performances for
streaming computing applications. In this scenario, code portability (and
performance portability) become necessary for easy maintainability of
applications; this is very relevant in scientific computing where code changes
are very frequent, making it tedious and prone to error to keep different code
versions aligned. In this work we present the design and optimization of a
state-of-the-art production-level LQCD Monte Carlo application, using the
directive-based OpenACC programming model. OpenACC abstracts parallel
programming to a descriptive level, relieving programmers from specifying how
codes should be mapped onto the target architecture. We describe the
implementation of a code fully written in OpenACC, and show that we are able to
target several different architectures, including state-of-the-art traditional
CPUs and GPUs, with the same code. We also measure performance, evaluating the
computing efficiency of our OpenACC code on several architectures, comparing
with GPU-specific implementations and showing that a good level of
performance-portability can be reached.Comment: 26 pages, 2 png figures, preprint of an article submitted for
consideration in International Journal of Modern Physics
Parallel Tempering Algorithm for Conformational Studies of Biological Molecules
The effectiveness of a new algorithm, parallel tempering, is studied for
numerical simulations of biological molecules. These molecules suffer from a
rough energy landscape. The resulting slowing down in numerical simulations is
overcome by the new method. This is demonstrated by performing simulations with
high statistics for one of the simplest peptides, Met-enkephalin. The numerical
effectiveness of the new technique was found to be much better than traditional
methods and is comparable to sophisticated methods like generalized ensemble
techniques.Comment: Latex, ps-files included; to appear in Chem. Phys. Let
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