Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VII) hfodd (v2.49t): A new version of the program

N. Schunck, J. Dobaczewski, J. McDonnell, W. Satuła, J. A. Sheikh, A. Staszczak, M. Stoitsov, P. Toivanen

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Abstract

We describe the new version (v2.49t) of the code hfodd which solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite-temperature formalism for the HFB and HF + BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code hfbtho, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex-breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected.

Original languageEnglish
Pages (from-to)166-192
Number of pages27
JournalComputer Physics Communications
Volume183
Issue number1
DOIs
StatePublished - Jan 2012

Funding

We thank Michał Opala for performing OpenMP tests and bringing our attention to Amdahlʼs law. Discussions with Hai Ah Nam on scaling properties on leadership class computers are also warmly acknowledged. This work was supported in part by the Polish Ministry of Science and Higher Education under Contract Nos. N N202 328234 and N N202 231137 , by the Academy of Finland and University of Jyväskylä within the FIDIPRO program, by the UNEDF SciDAC Collaboration under the U.S. Department of Energy grants Nos. DE-FC02-07ER41457 and DE-FG02-96ER40963 (University of Tennessee), and was partly performed under the auspices of the U.S. Department of Energy by the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 (code release number: LLNL-CODE-470611, d ../.document release number: LLNL-JRNL-472093). Funding was also provided by the United States Department of Energy Office of Science , Nuclear Physics Program pursuant to Contract DE-AC52-07NA27344 Clause B-9999, Clause H-9999 and the American Recovery and Reinvestment Act, Pub. L. 111-5. Computational resources were provided in part by a computational grant from the Interdisciplinary Centre for Mathematical and Computational Modeling (ICM) of the Warsaw University, by the Oak Ridge Leadership Computing Facility, located in the National Center for Computational Sciences at Oak Ridge National Laboratory supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC05-00OR22725 , as well as by the National Energy Research Scientific Computing Center supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 . We also acknowledge the CSC – IT Center for Science Ltd, Finland for the allocation of computational resources.

Keywords

  • Angular-momentum projection
  • Finite temperature
  • Hartree-Fock
  • Hartree-Fock-Bogolyubov
  • High-performance computing
  • Hybrid programming model
  • Isospin projection
  • Multi-threading
  • Skyrme interaction

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