Journal•ISSN: 0010-4655

# Computer Physics Communications

Elsevier BV

About: Computer Physics Communications is an academic journal published by Elsevier BV. The journal publishes majorly in the area(s): Monte Carlo method & Computer science. It has an ISSN identifier of 0010-4655. Over the lifetime, 10111 publications have been published receiving 433107 citations.

Topics: Monte Carlo method, Computer science, Fortran, Solver, Nonlinear system

##### Papers published on a yearly basis

##### Papers

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TL;DR: A parallel message-passing implementation of a molecular dynamics program that is useful for bio(macro)molecules in aqueous environment is described and can handle rectangular periodic boundary conditions with temperature and pressure scaling.

Abstract: A parallel message-passing implementation of a molecular dynamics (MD) program that is useful for bio(macro)molecules in aqueous environment is described. The software has been developed for a custom-designed 32-processor ring GROMACS (GROningen MAchine for Chemical Simulation) with communication to and from left and right neighbours, but can run on any parallel system onto which a a ring of processors can be mapped and which supports PVM-like block send and receive calls. The GROMACS software consists of a preprocessor, a parallel MD and energy minimization program that can use an arbitrary number of processors (including one), an optional monitor, and several analysis tools. The programs are written in ANSI C and available by ftp (information: gromacs@chem.rug.nl). The functionality is based on the GROMOS (GROningen MOlecular Simulation) package (van Gunsteren and Berendsen, 1987; BIOMOS B.V., Nijenborgh 4, 9747 AG Groningen). Conversion programs between GROMOS and GROMACS formats are included. The MD program can handle rectangular periodic boundary conditions with temperature and pressure scaling. The interactions that can be handled without modification are variable non-bonded pair interactions with Coulomb and Lennard-Jones or Buckingham potentials, using a twin-range cut-off based on charge groups, and fixed bonded interactions of either harmonic or constraint type for bonds and bond angles and either periodic or cosine power series interactions for dihedral angles. Special forces can be added to groups of particles (for non-equilibrium dynamics or for position restraining) or between particles (for distance restraints). The parallelism is based on particle decomposition. Interprocessor communication is largely limited to position and force distribution over the ring once per time step.

8,195 citations

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TL;DR: PYTHIA 8 represents a complete rewrite in C++, and does not yet in every respect replace the old code, but does contain some new physics aspects that should make it an attractive option especially for LHC physics studies.

Abstract: The Pythia program is a standard tool for the generation of high-energy collisions, comprising a coherent set of physics models for the evolution from a few-body hard process to a complex multihadronic nal state. It contains a library of hard processes and models for initial- and nal-state parton showers, multiple partonparton interactions, beam remnants, string fragmentation and particle decays. It also has a set of utilities and interfaces to external programs. While previous versions were written in Fortran, Pythia 8 represents a complete rewrite in C++. The current release is the rst main one after this transition, and does not yet in every respect replace the old code. It does contain some new physics aspects, on the other hand, that should make it an attractive option especially for LHC physics studies.

5,325 citations

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TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.

Abstract: The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance.

4,666 citations

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Lund University

^{1}, University of Cambridge^{2}, Heidelberg University^{3}, Massachusetts Institute of Technology^{4}, Fermilab^{5}, SLAC National Accelerator Laboratory^{6}, CERN^{7}, Monash University^{8}TL;DR: Pythia 8.2 is the second main release after the complete rewrite from Fortran to C++, and now has reached such a maturity that it offers a complete replacement for most applications, notably for LHC physics studies.

Abstract: The Pythia program is a standard tool for the generation of events in high-energy collisions, comprising a coherent set of physics models for the evolution from a few-body hard process to a complex multiparticle final state. It contains a library of hard processes, models for initial- and final-state parton showers, matching and merging methods between hard processes and parton showers, multiparton interactions, beam remnants, string fragmentation and particle decays. It also has a set of utilities and several interfaces to external programs. Pythia 8.2 is the second main release after the complete rewrite from Fortran to C++, and now has reached such a maturity that it offers a complete replacement for most applications, notably for LHC physics studies. The many new features should allow an improved description of data.

4,503 citations

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TL;DR: It is shown how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way and the computational cost is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms.

Abstract: We present the Gaussian and plane waves (GPW) method and its implementation in Quickstep which is part of the freely available program package CP2K. The GPW method allows for accurate density functional calculations in gas and condensed phases and can be effectively used for molecular dynamics simulations. We show how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way. The computational cost of computing the total energy and the Kohn–Sham matrix is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms. The efficiency of the method allows for the use of large Gaussian basis sets for systems up to 3000 atoms, and we illustrate the accuracy of the method for various basis sets in gas and condensed phases. Agreement with basis set free calculations for single molecules and plane wave based calculations in the condensed phase is excellent. Wave function optimisation with the orbital transformation technique leads to good parallel performance, and outperforms traditional diagonalisation methods. Energy conserving Born–Oppenheimer dynamics can be performed, and a highly efficient scheme is obtained using an extrapolation of the density matrix. We illustrate these findings with calculations using commodity PCs as well as supercomputers.

4,047 citations