TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: antti_karttunen on December 01, 2010, 01:24:07 PM

Title: SMP version of aoforce
Post by: antti_karttunen on December 01, 2010, 01:24:07 PM

Hello,

I suppose that this issue is of great interest to many users, so I'll post it on the forum. I noticed that prof. C. van Wüllen has just published an exciting paper on "Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD" in J. Comp. Chem. (http://dx.doi.org/10.1002/jcc.21692). The paper states that "Binary executables of the AOFORCE, ESCF, and EGRAD programs that result from this work will be available free of charge to licensed TURBOMOLE users from COSMOlogic". Does this mean that the binaries be available in TM 6.3? That would be truly good news.

Antti

Title: Re: SMP version of aoforce
Post by: christof.haettig on January 20, 2011, 02:29:05 PM

This is the current plan. But for details you ask the people at COSMOlogic...

Christof