Problems with TMD could not be solved with the CVS version

From: Robert Schulz (r.schulz_at_jacobs-university.de)
Date: Thu Aug 14 2008 - 10:06:44 CDT

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

-- 
Sincerely yours,
Robert Schulz
M.Sc. Computational Science
Supervisor: Prof. Kleinekathöfer
Computational Physics and Biophysics Group
Group homepage:
http://www.faculty.iu-bremen.de/ukleinekat/
Mailing Address:
Campus Ring 1
28759 Bremen
Germany
Telephone: 	   	+49 421 200-3222
Office: 	   	Research III, Room 49 b

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