907 research outputs found
Recent Developments in the General Atomic and Molecular Electronic Structure System
A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods such as the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as it is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite such as GAMESS is maintained and developed is considered. Future developments are briefly summarized
Open-Shell Formulation of the Fragment Molecular Orbital Method
Performing accurate calculations on large molecular systems is desirable for closed- and open-shell systems. In this work, the fragment molecular orbital method is extended to open-shell systems and implemented in the GAMESS (General Atomic and Molecular Electronic Structure System) program package. The accuracy of the method is tested, and the ability to reproduce reaction enthalpies is demonstrated. These tests also demonstrate its utility in providing an efficient means to model large open-shell systems
GridCertLib: a Single Sign-on Solution for Grid Web Applications and Portals
This paper describes the design and implementation of GridCertLib, a Java
library leveraging a Shibboleth-based authentication infrastructure and the
SLCS online certificate signing service, to provide short-lived X.509
certificates and Grid proxies. The main use case envisioned for GridCertLib, is
to provide seamless and secure access to Grid/X.509 certificates and proxies in
web applications and portals: when a user logs in to the portal using
Shibboleth authentication, GridCertLib can automatically obtain a Grid/X.509
certificate from the SLCS service and generate a VOMS proxy from it. We give an
overview of the architecture of GridCertLib and briefly describe its
programming model. Its application to some deployment scenarios is outlined, as
well as a report on practical experience integrating GridCertLib into portals
for Bioinformatics and Computational Chemistry applications, based on the
popular P-GRADE and Django softwares.Comment: 18 pages, 1 figure; final manuscript accepted for publication by the
"Journal of Grid Computing
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