====== Gaussian 09 Benchmarks ======

==== VSC-2: benchmarks for test445.com (B3LYP) =====

Test calculations to compare the performance of the PGI and the Intel Compiler have been performed using a modification of a test case (/opt/sw/g09_RevC.01/g09/tests/com/test445.com) included in the Gaussian 09 distribution. The input file can be downloaded here: {{:doku:test445.com|test445.com}}

The benchmark has been executed on one node on VSC-2, varying the number of cores used from 1 to 16. A node on VSC-2 has the following specifications: 2 AMD Opteron 6132HE processors with 8 cores each, running at 2.2GHz with 32GB Memory. Four benchmark runs have been performed:
  - G09 Rev. C.01 (pgi compiler)
  - G09 Rev. A (pgi compiler)
  - G09 Rev. C.01 (Intel compiler)
  - G09 Rev. D.01 (Intel compiler)

The graphics below show absolut runtimes and speedup with respect to the runtime on a single core:

{{:doku:gaussian-benchmark-ACD.png?800|}}
{{:doku:gaussian-scaling-ACD.png?600|}}

^ ^ runtime [s] ^^^^
^ Cores ^ Rev C.01 (pgi) ^ Rev A (pgi) ^ Rev C.01 (intel) ^ Rev D.01 (intel) ^
| 1 | 2601.69 |	2231.61 |	1737.40 |	2610.67 |
| 2 | 1392.94 |	1207.94 |	941.93 |	1352.55 |
| 3 | 993.51 |	879.27 |	694.98 |	924.40 |
| 4 | 803.45 |	716.00 |	555.60 |	709.20 |
| 5 | 688.86 |	619.39 |	485.60 |	586.53 |
| 6 | 615.51 |	561.91 |	433.74 |	505.58 |
| 7 | 555.29 |	518.25 |	396.03 |	445.79 |
| 8 | 511.18 |	468.08 |	366.20 |	398.77 |
| 9 | 483.10 |	454.94 |	349.34 |	368.17 |
| 10 | 459.21 |	429.43 |	333.09 |	340.96 |
| 11 | 449.58 |	420.08 |	325.67 |	331.00 |
| 12 | 427.84 |	398.71 |	321.51 |	308.05 |
| 13 | 407.58 |	388.91 |	312.60 |	303.42 |
| 14 | 398.24 |	385.33 |	313.37 |	299.57 |
| 15 | 391.89 |	378.16 |	320.99 |	300.93 |
| 16 | 380.98 |	363.51 |	327.75 |	307.51 |