Pitzer

Error when downloading SRA data on computing nodes

NCBI blocks any connection from computing nodes because they are behind firewalls. Thus OSC users cannot use SRA tools to download data "on-the-fly" at runtime on computing nodes, e.g. 'fastq-dump -X 5 SRR390728'.  OSC users must download SRA data on login using the command 'prefetch' before any sequence analysis. Please see the section 'Download SRA Data'  in the SRA Toolkit software page for more detail.

Gaussian g16b01 G4 problem

Gaussian-4 (G4) theory calculations in Gaussian 16 Rev. B.01 can produce erratic results.  A workaround is to use Gaussian 16 Rev. A.03 or Rev. C.01, e.g.: 

module load gaussian/g16c01

Gaussian 16 Rev. A.03 has been made the default module on all clusters.  A typical symtom is energy blow up in step 8 resulting in an unusually large, erroneous HF/GFHFB2 energy and consequently an incorrect G4 total energy.