AW: time per step during GPU-accelerated Implicit Solvent calculations

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Nov 16 2015 - 01:52:00 CST

Most likely the NAMD load balancer fails on your side. To verify please add "ldbperiod 100000000" to your namd config and see if this stops the behavior.

Good luck

Norman Geist

> -----Urspr√ľngliche Nachricht-----
> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> Auftrag von Thomas Albers
> Gesendet: Montag, 16. November 2015 02:11
> An: Namd Mailing List <namd-l_at_ks.uiuc.edu>
> Betreff: namd-l: time per step during GPU-accelerated Implicit Solvent
> calculations
>
> Hello!
>
> I am looking at a 200-residue protein using implicit solvent. With 4
> cores (Xeon E5504) and GPU acceleration (GTX 660), time per step is
> initially 0.01 s, but after a few 100000 steps climbs to 0.025 steps
> and more. No other program is taking up CPU cycles, and there's no
> screensaver or anything that might tax the graphics card. What would
> cause this strange behaviour, and what should be done?
>
> Regards,
> Thomas

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