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David Mobley

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02/12/2009

06:00 PM GROMACS Bug #292: pme problem in 4.0.3 results in memory allocation crash
Well, the problem did go away when I recompiled with fftw3.
I *did* actually intend to use a box that large. I was ...

02/10/2009

01:23 PM GROMACS Bug #292: pme problem in 4.0.3 results in memory allocation crash
The B array should be allocated in all cases -- in all cases I have free_energy on and there is a different B state; ...

02/09/2009

12:21 AM GROMACS Bug #292: pme problem in 4.0.3 results in memory allocation crash
OK, but this is weird:
- It works fine with *exactly the same system* as long as the partial charges are turned off o...
11:37 PM GROMACS Bug #292: pme problem in 4.0.3 results in memory allocation crash
I didn't intentionally put that in my input file. See fullcoupling.mdp. Concerning PME, I just set:
fourierspacing ...
08:29 PM GROMACS Bug #292 (Closed): pme problem in 4.0.3 results in memory allocation crash
Created an attachment (id=350)
Tarball to reproduce problem
I have run into a bug evaluating energies of a single si...

01/03/2008

12:38 AM GROMACS Bug #183: system grompps fine in 3.3.1 but fails with a cryptic error in 3.3.2
Created an attachment (id=270)
tarball to reproduce
tarball to reproduce
12:36 AM GROMACS Bug #183 (Closed): system grompps fine in 3.3.1 but fails with a cryptic error in 3.3.2
I'm attaching a tarball of a peptide/TFE/water system that grompps fine in 3.3.1 for me, but fails with a cryptic err...

10/22/2007

06:28 PM GROMACS Bug #172: incorrect handling of angle bending leads to errors for obtuse angles and crashes for a...
David, committing this to CVS sounds like a good idea -- it sounds like your solution should do it.
As far as settin...

10/17/2007

07:38 PM GROMACS Bug #172: incorrect handling of angle bending leads to errors for obtuse angles and crashes for a...
Erik, I worried about that too. What I can say at this point is it seems more than a couple orders of magnitude bette...
04:40 PM GROMACS Bug #172: incorrect handling of angle bending leads to errors for obtuse angles and crashes for a...
I've been doing a little more testing, and, perhaps not surprisingly, this all works basically fine in double precisi...

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