NEB and Altix Machines
Posted: Thu Jul 10, 2008 6:14 pm
I am having problems running the NEB method on a SGI Altix 4700 machine, while it runs fine on a HP XC machine. The input files are exactly the same on both and the SGI Altix machine runs all other calculations perfectly except the NEB ones. In the NEB case the process simply freezes before any actual ionic/electronic minimization steps are actually done. It simply pauses after this step:
Maximum index for non-local projection operator 618
Maximum index for augmentation-charges 255 (set IRDMAX)
Has anyone experienced a similar problem?
Maximum index for non-local projection operator 618
Maximum index for augmentation-charges 255 (set IRDMAX)
Has anyone experienced a similar problem?