[EMAIL PROTECTED] wrote:
Dear gmx-users,
I just updated my operating system to Centos 5.1 and Gromacs to version
3.3.3 and faced some problems with test-set (gmxtest-3.3.2.tgz). I can
pass all the double precision tests (./gmxtest.pl -double all), but
number of single precision tests are failed (./gmxtest.pl all). I looked
at the files for these tests, and noticed that the corresponding tests
include Coulombic and LJ 1-4 interactions, for which the calculated
energies are all zero, whereas the reference energies are non-zero with
values even 1000-2000 kJ/mol. Does anyone know reason for such differences?
This actually points to possible compilation problems, and hence shows
the value of the test set. Please check every step in the compilation
process, and also which executable you are running (which mdrun) and
which libraries (ldd `which mdrun`).
Thanks for your help,
Janne
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Janne Hirvi, MSc(Physical Chemistry), Researcher
University of Joensuu, Department of Chemistry, P.O.Box 111 80101
Joensuu, FI
Tel: +358 13 2514544 & +358 50 3474223
E-mail: [EMAIL PROTECTED] & [EMAIL PROTECTED]
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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