Re: [AMBER-Developers] segfault with PBSA decomp

From: MengJuei Hsieh <mengjueh.uci.edu>
Date: Tue, 18 Jan 2011 18:00:52 -0800

Jason,

Thanks for reporting the issues, we will look into this and assign it to
proper person to fix it.

Having that being said, since I am not too familiar with the decomposition
code, I probably will go back to you later today...

Best,

-- 
Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine.
> From: Jason Swails <jason.swails.gmail.com>
> Reply-To: AMBER Developers Mailing List <amber-developers.ambermd.org>
> Date: Tue, 18 Jan 2011 20:49:48 -0500
> To: AMBER Developers Mailing List <AMBER-Developers.ambermd.org>
> Subject: [AMBER-Developers] segfault with PBSA decomp
> 
> Hello,
> 
> I'm running with Intel 11.1.069 on a 64-bit Linux platform, and the PBSA
> decomp simulations are dying with a segfault (MMPBSA.py tests as well
> as test/sander_pbsa_decpw).
> 
> idb narrowed the offending line down to
> 
> gcrg(5,iatm) = aa1*bb1cc ; gcrg(6,iatm) = aa *bb1cc
> 
> in pb_force.f
> 
> Can anybody else reproduce this?  I'm not having terribly much luck hunting
> this down (I'm quite unfamiliar with the code).
> 
> Thanks!
> Jason
> 
> -- 
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-4032
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Received on Tue Jan 18 2011 - 18:30:04 PST