INSTALLATION

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1

I read it, I changed L to I and I can compile LAMMPS, lmp_linux was built but some examples such as peptide that they have kspace style can not run, they run with segmentation fault.
Crack example can run successfully.

Also I remove the FFT_PATH.

would you please help me to remove the segmentation fault?

Thanks alot

Elena

2

I read it, I changed L to I and I can compile LAMMPS, lmp_linux was built
but some examples such as peptide that they have kspace style can not run,
they run with segmentation fault.
Crack example can run successfully.

Also I remove the FFT_PATH.

would you please help me to remove the segmentation fault?

if the kspace example segfaults, that means, you have compiled
fftw wrong. have you compiled it for double precision or single precision?

axel.

3

I used the following script to configuration fftw

‫– ‪ ./configure –prefix=/home/elena/fftw-2.1.5/prefix --enable-float‬‬
‫‪enable-debug‬‬

4

I used the following script to configuration fftw

         ‫– ‪ \./configure –prefix=/home/elena/fftw\-2\.1\.5/prefix

--enable-float‬‬
‫‪enable-debug‬‬

--enable-float is wrong. this compiles for single precision, but LAMMPS
doesn't support that. use --enable-double instead and recompile/reinstall
fftw with that setting.

axel.