[CP2K:5274] "Illegal instruction"

Iain Bethune ibet... at epcc.ed.ac.uk
Tue May 13 07:55:54 UTC 2014

Hi David,

Most likely cause of the Illegal Instruction error is that you are compiling for a different architecture to the one you are running on - in any case the error occurs when the executed code contains an instruction which is not implemented on the processor you are running on.  Since you are using -march=native in your arch file, is it possible that you are running in a cluster environment where the machine you build on is different to the one you run on?

If this is not the case, the problem most likely comes from one of the libraries (fftw, atlas or libint) which might have been compiled for a different CPU architecture.


- Iain


Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
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On 13 May 2014, at 08:42, David Abergel <david.... at nordita.org> wrote:

> Hi all.
> I am having problems getting cp2k to compile and run so I'm hoping you can help. Starting with the basics: I want to get a serial version of cp2k 2.4.0 running. (I know there is a more recent version, but I am told that to successfully compile 2.5.1 one must use gcc-4.8 and I do not have access to that version on the server I am using.) 
> The compilation and linking finish without errors, but when I try and run the QS tests with the new executable, I get the following error "Illegal instruction (core dumped)" immediately after the ASCII art quickstep (make the atoms dance!) display.
> I have copied my arch file at the end of the post. Other pertinent information:
> gfortran version is 4.6.3;
> the same thing happens when I compile the popt version;
> I'm using the precompiled lapack/blas libraries that come with atlas;
> running ldd on the executable shows that the correct lapack/blas libraries are dynamically linked.
> If there's any other important information that I've forgotten, I'll try to provide it.
> Thanks for your help!
> David
> Arch file:
> CC       = cc
> CPP      =   
> FC       = gfortran
> LD       = gfortran
> AR       = ar -r
> ATLAS_INC  = /usr/include/atlas
> LOCAL_INC  = /home/dabergel/.local/include
> USR_LIB = /usr/lib
> ATLAS_LIB = /usr/lib/atlas-base
> LOCAL_LIB = /home/dabergel/.local/lib
> FCFLAGS  = -O3 -march=native -ffast-math -funroll-loops -g \
>         -ffree-form $(DFLAGS) -I$(ATLAS_INC) -I$(LOCAL_INC)
> LIBS     = -llapack -lcblas -latlas \
>              $(LOCAL_LIB)/libxc.a \
>              $(LOCAL_LIB)/libderiv.a \
>              $(LOCAL_LIB)/libint.a \
>              -lblas -lfftw3 -lfftw3_threads
> OBJECTS_ARCHITECTURE = machine_gfortran.o
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