Hello<br><br>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".
<br>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.
<br>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.
<br><br>I would appreciate very much any kind of help that you can give me.<br>Marius<br>