Order- N tight-binding molecular dynamics on parallel computers
A recently proposed order- N method for tight-binding molecular dynamics is implemented on parallel machines. The Fortran code, written for the parallel computer CM-5, uses a general message passing library, being therefore highly portable. The main subjects of this implementation, which are matrix...
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| Published in | Computer physics communications Vol. 88; no. 2; pp. 173 - 185 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
Amsterdam
Elsevier B.V
01.08.1995
Elsevier Science |
| Subjects | |
| Online Access | Get full text |
| ISSN | 0010-4655 1879-2944 |
| DOI | 10.1016/0010-4655(95)00031-A |
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| Abstract | A recently proposed order-
N method for tight-binding molecular dynamics is implemented on parallel machines. The Fortran code, written for the parallel computer CM-5, uses a general message passing library, being therefore highly portable. The main subjects of this implementation, which are matrix partition and sparse matrix multiplication, are discussed in detail. We describe the assignment of work to each processor and the parallelization of sparse matrix multiplications. The performance of our parallel programs is analyzed by timing tests on a CM-5. It is shown that the program is both weakly and strongly scalable. With the present code, tight-binding molecular dynamics simulations in systems with up to 85184 carbon atoms are possible on a CM-5 with 512 processors. |
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| AbstractList | A recently proposed order-
N method for tight-binding molecular dynamics is implemented on parallel machines. The Fortran code, written for the parallel computer CM-5, uses a general message passing library, being therefore highly portable. The main subjects of this implementation, which are matrix partition and sparse matrix multiplication, are discussed in detail. We describe the assignment of work to each processor and the parallelization of sparse matrix multiplications. The performance of our parallel programs is analyzed by timing tests on a CM-5. It is shown that the program is both weakly and strongly scalable. With the present code, tight-binding molecular dynamics simulations in systems with up to 85184 carbon atoms are possible on a CM-5 with 512 processors. |
| Author | Martin, Richard M. Itoh, Satoshi Ordejón, Pablo |
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| Cites_doi | 10.1103/PhysRevB.31.5262 10.1016/0167-7977(88)90014-7 10.1103/PhysRevB.47.9973 10.1016/0010-4655(92)90003-H 10.1088/0953-8984/4/28/006 10.1103/PhysRevLett.55.2471 10.1103/PhysRevB.40.3979 10.1103/PhysRevB.51.1456 10.1103/PhysRevB.46.9761 10.1145/355791.355796 10.1103/RevModPhys.64.1045 10.1080/08927029108022149 10.1103/PhysRevB.50.5645 10.1103/PhysRevB.50.4316 10.1103/PhysRevB.48.14646 10.1103/PhysRevLett.56.632 |
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| Keywords | Tight binding approximation Molecular dynamics Theoretical study Sparse matrix Parallel computation Wave functions Performance |
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N method for tight-binding molecular dynamics is implemented on parallel machines. The Fortran code, written for the parallel... |
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| SubjectTerms | Computational techniques Exact sciences and technology Mathematical methods in physics Molecular dynamics and particle methods Physics |
| Title | Order- N tight-binding molecular dynamics on parallel computers |
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