In this report, I will expose results I have obtained optimising some routines of DL POLY. Firstly, I compiled DL POLY with gnu compiler and submitted job for a different number of processors for the TEST8, on both XT4 and XE6. XT4 was quad-core, while XE6 is the actual phase2b, ie, 24-cores with Gemini interconnect.

Valène Pellissier 2011-08-24