Arthur Roberts wrote:
To Whom It May Concern:
I have checked the archives, but I have not found a
good solution for the following problem:
When I try to compile Gromacs 3.3.1, I get complaints
from the compiler that I have undefined symbols. The
symbols are present in the libraries, so I don't know
why ld can not seem to find them. I checked the
libraries with the following command.
nm library.a | grep undefined_symbol
the missing symbols are from FFTW2.
First you'll get slightly better performance from FFTW3
Second it may be necessary to link in the mpi version of the FFTW libs
as well, check which libs are in the fftw/lib directory
Third, with FFTW3 you only have one library to link to, which may make
it slightly simpler
Fourth, it seems that configure for gromacs doesn't add a -lfftw to the
link command line, but instead puts the library itself on the command
line, which is strange.
Perhaps, there is a flag that I need to see on the LD
command or something. There is a detailed description
of the problem at:
http://cetus.mchem.washington.edu/pub/supercomputer/Gromacs-compiling-problems.html
I appreciate input that any you could give. Perhaps,
you know someone that has installed Gromacs on a
computer system that runs AIX 5.2.
Appreciate your help...
Best wishes,
Art Roberts
Department of Medicinal Chemistry
University of Washington
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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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