This version (2024/10/24 10:28) is a draft.
Approvals: 0/1The Previously approved version (2013/06/26 07:57) is available.Diff

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: 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:

  1. G09 Rev. C.01 (pgi compiler)
  2. G09 Rev. A (pgi compiler)
  3. G09 Rev. C.01 (Intel compiler)
  4. G09 Rev. D.01 (Intel compiler)

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

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
  • doku/g09_benchmarks.txt
  • Last modified: 2024/10/24 10:28
  • by 127.0.0.1