HPC Changelog

HPC Changelog

ORCA 4.1.2 available

Date: 
Thursday, April 18, 2019 - 1:15pm
System(s): 

ORCA 4.1.2 has been installed on Owens and Pitzer clusters. Two major issues are fixed:

  • Calculations running on multiple nodes using a shared filesystem (GPFS, Lustre)
  • Construction of the DLPNO MP2 gradient when run across multiple nodes

Q-Chem 4.4.1 now available on Pitzer

Date: 
Tuesday, April 2, 2019 - 4:15pm
System(s): 

An old version of Q-Chem has been installed on Pitzer by request.  Usage is via the module qchem/4.4.1-openmp.  For details on other installations, see the output of the module spider command:  "module spider qchem".

ORCA 4.1.1 available

Date: 
Friday, February 1, 2019 - 12:30pm
System(s): 

ORCA 4.1.1 has been installed on Owens and Pitzer clusters.  For information on available executables and installation details see the software page for ORCA.

CP2K 6.1 available on Pitzer

Date: 
Monday, January 28, 2019 - 11:00am
System(s): 

CP2K 6.1 has been installed on Pitzer cluster.  For information on available executables and installation details see the software page for CP2K.

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