Oakley

Boost

Boost is a set of C++ libraries that provide helpful data structures and numerous support functions in a wide range of aspects of programming, such as, image processing, gpu programming, concurrent programming, along with many algorithms.  Boost is portable and performs well on a wide variety of platforms.

Amber 14 now available

Date: 
Friday, September 12, 2014 - 3:45pm
Supercomputer: 

Amber 14 has been installed on Oakley and Glenn; usage is via the modules amber/14 on Oakley and amber14 on Glenn.  For information on available executables and installation details see the software page for Amber or the output of the respective module help command, e.g.: module help amber/14

Jobs requesting Lustre are rejected by qsub

Date: 
Friday, August 15, 2014 - 11:30pm
Supercomputer: 

On both production clusters, we have begun rejecting jobs that request the use of Lustre or $PFSDIR in order to reduce job failures caused by the triggering of a bug that crashes the filesystem. If you have a GPFS allocation, you may if appropriate want to move your data there in order to maintain productivity while the Lustre service is in a degraded state.

Molpro

Introduction

Molpro is a complete system of ab initio programs for molecular electronic structure calculations.  The emphasis is on highly accurate computations, with computationally efficient and extensive treatments of electron correlation. The Molpro program offers multiconfiguration SCF, multireference CI, coupled-cluster routines, local electron correlation methods, and a wide range of supporting features. Additional information can be found at the Molpro website.

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