Oakley

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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