Table 4. Timings for the Different Parts of the Calculation of One Valence Excited State with Oscillator Strengths in l-Proline at the CC3 Level of Theory.
| contributions | wall time [min]a | efficiency [%] | ncallsb |
|---|---|---|---|
| ground state | 163 | 14.7 | 10 |
| prepare for multipliers | 169 | 14.2 | 1 |
| multipliers | 347 | 13.8 | 11 |
| prepare for Jacobian | 147 | 16.3 | 1 |
| right excited states | 281 | 17.1 | 26 |
| prepare for Jacobian | 160 | 15.0 | 1 |
| left excited states | 341 | 14.1 | 28 |
| D0,0 | 379 | 15.8 | 1 |
| Dm,0 | 382 | 15.7 | 1 |
| D̃0,m | 530 | 15.9 | 1 |
a
Timings have been averaged over the number of routine calls. The calculations were performed on one node with two Intel Xeon Gold 6152 processors with 22 cores each and using a total of 700 GB shared memory.
b
ncalls specifies the number of calls to the subroutines constructing the respective quantity.