Ooker Ooker - 2 months ago 23
C++ Question

GROMACS: Illegal instruction (core dumped)

I have an error: Illegal instruction (core dumped). What should I do?

I meet this error when using GROMACS, a package for my research. I don't think this is a GROMACS's error but an error of C because GROMACS is written from C++ (I know this after have been googling around). That's why I put this question in here. I know nothing about C. Is it impossible to solve?

Answer

This is my conversation to GROMACS team. In short:

  • Install fftw3 by ./configure --enable-float, make, make install
  • Install gromacs by cmake .. -DCMAKE_PREFIX_PATH=/usr/local, make and make install
  • If it says that GROMACS isn't installed, then use source /usr/local/gromacs/bin/GMXRC (you may need to add this line into your ~/.bashrc file so that it will auto activate anytime you open a new shell)

If you use an old machine, I think you should use old version. Hope this help :)