Owens

Incorrect MPI launcher and compiler wrappers with Conda environments python/2.7-conda5.2 and python/3.6-conda5.2

Users may encounter under-performing MPI jobs or failures of compiling MPI applications if you are using Conda from system. We found pre-installed mpich2 package in some Conda environments overrides default MPI path. The affected Conda packages are python/2.7-conda5.2 and python/3.6-conda5.2. If users experience these issues, please re-load MPI module, e.g. module load mvapich2/2.3.2 after setting up your Conda environment.

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.

Segmentation fault from openmpi/1.10-hpcx and 2.0-hpcx on Owens

We have found that recent MPI jobs using openmpi/1.10-hpcx and openmpi/2.0-hpcx on Owens may complete or hang until the job is killed, but receive segmentation fault. Some applications might be affected (if you run these applications with openmpi mentioned above): orca, openfoam and lammps. OSC users can use other compatible versions, e.g. openmpi/1.10.7-hpcx and openmpi/2.1.6-hpcx. Please check available version from the software page.

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.

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