Marius Retegan wrote:
Hello
I have a problem with Gromacs v3.3.1 installed in my $HOME on a SGI
Altix 350 with 10 Itanium 2 64 bits processors runing SuSE Linux. I've
tried to run a QMMM optimization (with CPMD for the QM part) but even
before CPMD is called the memory start to go crazy (I saw the memory
usage arriving at 4GB) and in the end I get "Segmentation fault".
For the compilation of Gromacs I've used different setups: gcc version
3.3.3 with fftw2 (instaled in my $HOME directory), gcc version 3.3.3
with fftw2 already compiled on the machine, icc (Intel Compiler) with
fftw2 and icc with mkl. Nothing worked.
Than I thought that my input is messed up and I recompiled Gromacs on my
Linux box, a Intel Core 2 Duo with Fedora Core 6 with the gcc version
4.1.1 20070105 and fftw2. The same *tpr file runs excelent on my
machine. So I guess that excludes the possibility that my input is bad.
Could this be a compiler related error?
I would appreciate very much any kind of help that you can give me.
it could be. but before you do complicated things like QMMD please
verify that gromacs runs with normal systems and that CPMD runs
normally. For gromacs you may want to upgrade the fftw library to 3.1.x
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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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