[CP2K:2628] Re: Weird forces

Toon Verstraelen Toon.Ver... at UGent.be
Wed Mar 17 19:10:04 UTC 2010

Hi Kyle,

I'd suggest to start from the most basic compilation one can think of: 
serial, blas and lapack from netlib.org, gfortran or g95, fftsg. 
Increase the complexity of your compilation step by step and check which 
step causes the failure by repeating the regtests. The script 
do_regtests in the tools directory is worth reading. That will at least 
point out the guilty. Then we can start thinking of a solution.

This is an arch file I give to students to compile a serial cp2k on a 
regular ubuntu system. It should be pretty generic.

CC       = cc
CPP      =

FC       = gfortran
LD       = gfortran

AR       = ar -r

FCFLAGS  = -O2 -ffast-math -funroll-loops -ftree-vectorize -march=native 
-ffree-form -ffree-line-length-none $(DFLAGS)
LIBS     = -lblas-3 -llapack-3

OBJECTS_ARCHITECTURE = machine_gfortran.o

This won't break speed records, but it doesn't have all the fancy 
glitter that tends to make compilations more difficult and unreliable. 
This should give the same result as Teo had.



Kyle wrote:
> Dear experts,
> Just following up the previous post.  It might be hard to find out the
> problem from the architecture information, but if possible, could you
> provide examples that worked well so that we can try to change the
> libraries and do tests?
> Thanks,
> Best regards,
> Kyle

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