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| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| Parent folder | |||
| diamond512_lapackfolded_0.3.log.00 | 2015-06-05 | 333.7 kB | |
| diamond512_lapackfolded_0.3 | 2015-06-05 | 26.3 kB | |
| diamond512_lapackfolded_0.3.rmsdv.png | 2015-06-05 | 7.4 kB | |
| README | 2015-06-05 | 1.3 kB | |
| Totals: 4 Items | 368.8 kB | 0 | |
Example of using the partitioned folded spectrum option to reduce the execution time for an initial quench of a 512 atom diamond cell. The base diagonalizer is lapack which the code uses for the first 6 steps. The improvement in execution time may be seen by looking at the per step times in the output file diamond512_lapackfolded_0.3.log.00. Excluding the first step we see that lapack steps take around 16-17 seconds per step while the lapack-pfsm steps take around 11-12 seconds. SCF STEP TIME = 35.40 SCF STEP TIME = 17.20 SCF STEP TIME = 17.89 SCF STEP TIME = 16.93 SCF STEP TIME = 16.77 SCF STEP TIME = 16.79 SCF STEP TIME = 16.69 SCF STEP TIME = 11.20 SCF STEP TIME = 11.48 SCF STEP TIME = 11.34 SCF STEP TIME = 11.41 SCF STEP TIME = 11.43 SCF STEP TIME = 11.34 SCF STEP TIME = 11.45 SCF STEP TIME = 11.40 SCF STEP TIME = 11.54 SCF STEP TIME = 11.30 SCF STEP TIME = 11.57 SCF STEP TIME = 11.33 SCF STEP TIME = 11.47 SCF STEP TIME = 11.39 SCF STEP TIME = 11.41 SCF STEP TIME = 11.49 SCF STEP TIME = 11.35 SCF STEP TIME = 11.42 SCF STEP TIME = 11.33 SCF STEP TIME = 11.54 SCF STEP TIME = 11.35 SCF STEP TIME = 11.61 SCF STEP TIME = 11.42