Question regarding regtests

[Jörg Saßmannshausen]

Dear all,

having just spent 1 week at excellent the cp2k tutorial in Zurich, I am 
feeling less intimidated now in actually using the program.
However, I have a question regarding the regtests. Whereas I am aware 
from the list that the regtests are mere for the developers, I think 
they also could be used to find some problems in the compilation. I am 
aware that simply comparison between the numbers does not make any sense 
and that the NMR tests are usually a bit more tricky than the other 
tests. Whereas I am happy to ignore relative errors in the region of 
E-08 to E-14 (depending on the actually calculated property), I stumbled 
over these errors here (for example):

$HOME/cp2k/rt/TEST-Linux-x86-64-intel-sopt-2009-02-16T14:37:17+0000/Fist/regtest-4/nh3-meta-walks_2.inp.out 
:
  POTENTIAL ENERGY : old = 0.364412001385E-02 new = 0.328588609073E-02
  relative error :   1.09022015e-01

$HOME/cp2k/rt/TEST-Linux-x86-64-intel-sopt-2009-02-16T14:37:17+0000/Fist/regtest-4/nh3-meta-walks_2r.inp.out 
:
  POTENTIAL ENERGY : old = 0.485712510073E-01 new = 0.533298507726E-02
  relative error :   8.10770428e+00

$HOME/cp2k/rt/TEST-Linux-x86-64-intel-sopt-2009-02-16T14:37:17+0000/QS/regtest-nonortho/graphite3.inp.out 
:
  POTENTIAL ENERGY : old = -0.144703327615E+02 new = -0.180353886104E+02
  relative error :   1.97670032e-01

[...]

Whereas I quite happily could ignore the FIST results as I right now 
don't think I need FIST, the QS is a bit more worrying for me.

As a newbie, I would appreciate some feedback here so I don't run into 
the problem of wasting my time with an obvious missbuild of my binary.

Incidently, some of the errors appear in g95 compiled binaries as well, 
but I only checked a few cases here.

System information are found at the bottom of the email.

Thanks for your help

Jörg


System Informations:

Linux-x86-64-intel.sopt:
INTEL_INC    = /users/sassy/build/intel/Compiler/10.1/021/include
ATLAS_PATH   = /users/sassy/build/lib/atlas3.8.2-ifort/lib
FFTW3_INCL   = /users/sassy/build/fftw3/ifc/include
FFTW3_PATH   = /users/sassy/build/fftw3/ifc/lib
LIBINT_WRAP  = /users/sassy/build/src/cp2k/rt/cp2k/libint_tools
LIBINT_INCL  = /users/sassy/build/fftw3/ifc/include
LIBINT_PATH  = /users/sassy/build/lib/libint-ifort/lib
MKL_PATH     = /users/sassy/build/intel/mkl/10.1.0.015/lib/em64t
MKL_INCL     = /users/sassy/build/intel/mkl/10.1.0.015/include/fftw

CC       = cc
CPP      =
FC       = ifort
LD       = ifort
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__FFTW3 -D__LIBINT
CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC) -I$(LIBINT_INCL)
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -I$(FFTW3_INCL) \
             -O2 -march=pentium3 -pc64 -fpp -free -unroll -mtune=core2

LDFLAGS  = $(FCFLAGS)
LIBS1     = $(ATLAS_PATH)/liblapack.a \
            $(ATLAS_PATH)/libcblas.a \
            $(ATLAS_PATH)/libf77blas.a \
            $(ATLAS_PATH)/libatlas.a
LIBS      = $(LIBS1) $(LIBINT_WRAP)/libint_cpp_wrapper.o \
            $(LIBINT_PATH)/libderiv.a \
            $(LIBINT_PATH)/libint.a \
            $(FFTW3_PATH)/libfftw3.a \
            -lstdc++

OBJECTS_ARCHITECTURE = machine_intel.o


fftw-3.2
ifort (IFORT) 10.1 20081024
atlas3.8.2
gcc (GCC) 4.1.0 (SUSE Linux)

CPU:
Dual-Core AMD Opteron(tm) Processor 2212

OS Linux Suse version?



-- 
*************************************************************
Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
Glasgow
G1 1XL

email: jorg.sassm... at strath.ac.uk
web: http://sassy.formativ.net

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