Software

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: 

module load gaussian/g16a03

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.

Libraries not compatible with cxx17

Libraries for intel/18.0.3 and intel/17.0.7 are not compatible with cxx17.

Intel compilers need gnu library to support 2017 ISO C++ standard, and cxx17 is the module to load the gnu environment for the intel compilers.

You could have errors when you try to compile with the libraries with the default intel environment.

=== update ===

We fixed the issue on Sep 19, 2018. Please contact OSC Help if you have any questions. 

abaqus with UMAT

On Owens, usage of user-defined material (UMAT) script for abaqus is limited as following:

abaqus 2017: correctly running on single and multi-nodes

abaqus 6.14 and 2016: correctly running only on a single node

 

Resolved: We confirmed that this is an issue on the old versions only. The software page indicates this issue. 

libibumad.so.2 missing on Oakley

Update:  We think this is fixed.  Please submit a ticket if you encounter further problems.

 

As a result of updates made during yesterday's downtime, software built with mvapich2/1.7 is failing with the error:

libibumad.so.2: cannot open shared object file: No such file or directory

We're working on fixing the problem.

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