Re: Problems with TMD could not be solved with the CVS version

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Thu Aug 14 2008 - 11:41:26 CDT

Hi Robert,
it's difficult to offer any useful suggestions without knowing what
error message you received. However, I would point out that if you're
building the recent cvs versions of namd you should be building against
charm 6.0, not 5.9.

Best,
Peter

Robert Schulz wrote:
> Hello everybody,
> I have been trying to get TMD running for quite some time. But the
> problem is, as already discussed in former threads, the rmsd increases.
> Interestingly, this appears to be only a problem for computations
> running on multiple CPU cores. For example, the unfolding of an helix
> works properly, as long as I run the TMD on one CPU core, but
> virtually breaks apart when using multiple processes.
> Unfortunately, I cannot use TMD with my system of interest in a
> single-core run due to the system size.
>
> Are there any updates considering this problem, for example in the CVS
> version? In one thread, it was believed to be so, which appears
>
> Currently, I was trying to compile this version on our Linux cluster,
> but got some strange syntax error messages, with both gnu compiler and
> pathscale. I was following the instructions from
> http://www.ks.uiuc.edu/Research/namd/wiki/index.cgi?NamdCompile
> using tcl8.4.19, fftw-2.1.5, charm 5.9 and the net-linux-amd64 option.
>
> Any suggestions are pretty welcome.
> Thanks in advance.
>
> Regards,
>
> Robert Schulz
>

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