Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif>
The latest published version of GRASP (General-purpose Relativistic Atomic Structure Package), i.e., GRASP2018, retains a few suboptimal subroutines/algorithms, which reflect the limited memory and file storage of computers available in the 1980s. Here we show how the efficiency of the relativistic...
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-01-01
|
| Series: | Atoms |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2218-2004/11/1/12 |
| _version_ | 1827628696365694976 |
|---|---|
| author | Yanting Li Jinqing Li Changxian Song Chunyu Zhang Ran Si Kai Wang Michel Godefroid Gediminas Gaigalas Per Jönsson Chongyang Chen |
| author_facet | Yanting Li Jinqing Li Changxian Song Chunyu Zhang Ran Si Kai Wang Michel Godefroid Gediminas Gaigalas Per Jönsson Chongyang Chen |
| author_sort | Yanting Li |
| collection | DOAJ |
| description | The latest published version of GRASP (General-purpose Relativistic Atomic Structure Package), i.e., GRASP2018, retains a few suboptimal subroutines/algorithms, which reflect the limited memory and file storage of computers available in the 1980s. Here we show how the efficiency of the relativistic self-consistent-field (SCF) procedure of the multiconfiguration-Dirac–Hartree–Fock (MCDHF) method and the relativistic configuration-interaction (RCI) calculations can be improved significantly. Compared with the original GRASP codes, the present modified version reduces the CPU times by factors of a few tens or more. The MPI performances for all the original and modified codes are carefully analyzed. Except for diagonalization, all computational processes show good MPI scaling. |
| first_indexed | 2024-03-09T13:37:04Z |
| format | Article |
| id | doaj.art-69af1da6aee2444990e8c29cd29a43a7 |
| institution | Directory Open Access Journal |
| issn | 2218-2004 |
| language | English |
| last_indexed | 2024-03-09T13:37:04Z |
| publishDate | 2023-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Atoms |
| spelling | doaj.art-69af1da6aee2444990e8c29cd29a43a72023-11-30T21:10:53ZengMDPI AGAtoms2218-20042023-01-011111210.3390/atoms11010012Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif>Yanting Li0Jinqing Li1Changxian Song2Chunyu Zhang3Ran Si4Kai Wang5Michel Godefroid6Gediminas Gaigalas7Per Jönsson8Chongyang Chen9Shanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-Beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, ChinaShanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-Beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, ChinaShanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-Beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, ChinaShanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-Beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, ChinaShanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-Beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, ChinaDepartment of Physics and Anhui Key Laboratory of Optoelectric Materials Science and Technology, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University, Wuhu 241000, ChinaSpectroscopy, Quantum Chemistry and Atmospheric Remote Sensing, Université libre de Bruxelles, B-1050 Brussels, BelgiumInstitute of Theoretical Physics and Astronomy, Vilnius University, Saulėtekio av. 3, LT-10222 Vilnius, LithuaniaDepartment of Materials Science and Applied Mathematics, Malmö University, SE-20506 Malmö, SwedenShanghai EBIT Lab, Key Laboratory of Nuclear Physics and Ion-Beam Application, Institute of Modern Physics, Department of Nuclear Science and Technology, Fudan University, Shanghai 200433, ChinaThe latest published version of GRASP (General-purpose Relativistic Atomic Structure Package), i.e., GRASP2018, retains a few suboptimal subroutines/algorithms, which reflect the limited memory and file storage of computers available in the 1980s. Here we show how the efficiency of the relativistic self-consistent-field (SCF) procedure of the multiconfiguration-Dirac–Hartree–Fock (MCDHF) method and the relativistic configuration-interaction (RCI) calculations can be improved significantly. Compared with the original GRASP codes, the present modified version reduces the CPU times by factors of a few tens or more. The MPI performances for all the original and modified codes are carefully analyzed. Except for diagonalization, all computational processes show good MPI scaling.https://www.mdpi.com/2218-2004/11/1/12relativistic self-consistent-field (SCF) procedurerelativistic configuration interactionconfiguration state function generatorsperformance testscode improvements |
| spellingShingle | Yanting Li Jinqing Li Changxian Song Chunyu Zhang Ran Si Kai Wang Michel Godefroid Gediminas Gaigalas Per Jönsson Chongyang Chen Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif> Atoms relativistic self-consistent-field (SCF) procedure relativistic configuration interaction configuration state function generators performance tests code improvements |
| title | Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif> |
| title_full | Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif> |
| title_fullStr | Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif> |
| title_full_unstemmed | Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif> |
| title_short | Performance Tests and Improvements on the <tt>rmcdhf</tt> and <tt>rci</tt> Programs of <sans-serif>GRASP</sans-serif> |
| title_sort | performance tests and improvements on the tt rmcdhf tt and tt rci tt programs of sans serif grasp sans serif |
| topic | relativistic self-consistent-field (SCF) procedure relativistic configuration interaction configuration state function generators performance tests code improvements |
| url | https://www.mdpi.com/2218-2004/11/1/12 |
| work_keys_str_mv | AT yantingli performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT jinqingli performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT changxiansong performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT chunyuzhang performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT ransi performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT kaiwang performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT michelgodefroid performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT gediminasgaigalas performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT perjonsson performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif AT chongyangchen performancetestsandimprovementsonthettrmcdhfttandttrcittprogramsofsansserifgraspsansserif |