ABF (NAMD 2.7x) speed ?

From: Ziemys, Arturas (Arturas.Ziemys_at_uth.tmc.edu)
Date: Tue May 25 2010 - 09:51:33 CDT


I'm testing NAMD 2.7x ABF job on Ranger (TACC) and was surprised by very slow performance of ABF calculation. The production run of the same system without ABF was 0.08 days/ns, while with ABF it is 0.47 days/ns (x6 time difference!). The older version of ABF was giving no noticeable difference on the speed. Is it known issue ?



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