On Tue, Mar 30, 2010, Jason Swails wrote:
> >
> > I don't know either mmpbsa script, nor have time to learn right now. So, if
> > anyone can pitch in with changes, I would appreciate it. FWIW, I get very
> > similar errors running the python mmpbsa test case: sander tries to malloc
> > about 1.2 Gbytes of memory and fails on my laptop.
>
> In the test directory for mmpsba_py, edit the mmpbsa.in (printed
> within Run) to say istrng=0 instead of istrng=0.1. This will
> certainly make the numbers different, but do you still get the
> outrageous memory requirements?
No. I have 4 Gb of memory on my MacBook Pro, but it's at 10.5.8, not 10.6.
Not sure why the malloc is failing, but I probably won't be the only one
to experience this....
....dac
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Received on Wed Mar 31 2010 - 05:00:04 PDT
