OwnactualbenzeneGaussian16C.01AVXHF/B3LYPForceenergy/gradientnumericdata. Fixed12atomgeometrygeneratedwithASE3.29moleculeC6H6;notoptimizedhere. TwoplatformsP100PCIe16G/V100SXM2NVLINK16G,onecard/job. Originalfullscientificlogs/checkpointsremainprivate. Onlyselectednumericarrays/tables/figuresandownrunnersarepublished. LicensedGaussianprograms/manualsandNVIDIAhelperbinariesarenotredistributed. RuntimehostreporteriscopiedfromalreadyinstalledNVIDIAHPCSDK25.3onlyinsideeachuser'sworkdirectory;itdoesnotchangeGaussiancompileridentityormathruntime.
Officialboundaries:https://gaussian.com/g16/g16_plat.pdf (2025-03-18) andhttps://gaussian.com/g16/gpus.pdf . C.01AVXsupportsP100/V100;A100needsC.02AVX2perofficialmatrix. GPUkernelenqueueeventsemantics:OpenACC2.6profilinginterface,https://www.openacc.org/sites/default/files/inline-files/OpenACC.2.6.final-changes.pdf .
