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Scalable and portable implementation of the fast multipole method on parallel computers |
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| Authors: | Shuji Ogata Rajiv K Kalia Aiichiro Nakano Priya Vashishta Satyavani Vemparala |
| Affiliation: | a Department of Applied Sciences, Yamaguchi University, Ube 755-8611, Japan b Mississippi State University, Stennis Space Center, MS 39529, USA c Collaboratory for Advanced Computing and Simulations, Department of Computer Science, Department of Material Science & Engineering, Department of Physics & Astronomy, Department of Biomedical Engineering, University of Southern California, Los Angeles, CA 90089, USA d Concurrent Computing Laboratory for Materials Simulations, Biological Computation and Visualization Center, Department of Computer Science, Department of Physics & Astronomy, Louisiana State University, Baton Rouge, LA 70801, USA |
| Abstract: | A scalable and portable Fortran code is developed to calculate Coulomb interaction potentials of charged particles on parallel computers, based on the fast multipole method. The code has a unique feature to calculate microscopic stress tensors due to the Coulomb interactions, which is useful in constant-pressure simulations and local stress analyses. The code is applicable to various boundary conditions, including periodic boundary conditions in two and three dimensions, corresponding to slab and bulk systems, respectively. Numerical accuracy of the code is tested through comparison of its results with those obtained by the Ewald summation method and by direct calculations. Scalability tests show the parallel efficiency of 0.98 for 512 million charged particles on 512 IBM SP3 processors. The timing results on IBM SP3 are also compared with those on IBM SP4. |
| Keywords: | 02.60.-x 02.70.-c |
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