NaN after cvs update !!!!

salah boulf... at googlemail.com
Fri Oct 23 13:13:56 CEST 2009


Teo,
thanks for the answer. I've seen Axel's comment on the problem but I
was hoping that somebody worked something out during the last two
weeks. The reason why I'm struggling with Intel compiler on my quad is
another more complicated problem on Altix.
The good news is that cp2k compiles and runs well on PC-Farm of AMD-
Opterons with Intel compilers.

Thanks again,

Salah

On 23 oct, 12:54, Teodoro Laino <teodor... at gmail.com> wrote:
> Salah,
>
> there is a serious problem with Intel compiler (as far as I know there
> is no version which is compiling cleanly cp2k after the introduction of
> the new sparse matrix type). The problem is located on several
> architectures (included quad-core opteron).
> I'm aware of a couple of guys that are trying to see if it is possible
> to find a workaround for this issue but no news at the moment.
> The hope is that either Intel will come out with a bug fix or somebody
> will patch the problem.
>
> In the meanwhile, I would recommend you to follow what Axel suggested
> (see his old (a couple of weeks ago) posts).
> Teo
>
> salah wrote:
> > Hi everybody,
> > I keep a copy of cp2k on a local machine with a quad proc. for small
> > jobs and testing.
> > This week, I've cvs-updated cp2k and recompiled it and suddenly the
> > code gives NaNs. The arch file and the environment is the same though.
> > 1-2 months ago, both compilation and testing were fine.
> > Updating Intel compiler to the actual version (11.1.056) is more
> > messy.
> > Any comment or help is acknowledged in advance.
>
> > Salah
>
> > (Details: Intel quad Q9550 / Intel compiler 10.1.022 / acml 4.2.0 /
> > balcs, and scalapack are self compiled)
>
> > her comes the arch file:
> > #################
> > INC      = /usr/local/include
> > MyLIBS   = /home/salah/calc/libs/LIBS
> > ACML     = /opt/acml4.2.0/ifort64/lib
> > CC       = cc
> > CPP      =
> > FC       = mpif90
> > LD       = mpif90
> > AR       = ar -r
> > DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -
> > D__FFTW3
> > CPPFLAGS =
> > FCFLAGS  = $(DFLAGS) -I$(INC) -O3 -xT -heap-arrays 64 -funroll-loops -
> > fpp -free
> > FCFLAGS2 = $(DFLAGS) -I$(INC) -O1 -xT -heap-arrays 64 -fpp -free
> > LDFLAGS  = $(FCFLAGS) -I$(INC)
> > LIBS     = $(MyLIBS)/libscalapack.a \
> >            $(MyLIBS)/libblacs.a \
> >            $(MyLIBS)/libblacsCinit.a \
> >            $(MyLIBS)/libblacsF77init.a \
> >            $(MyLIBS)/libblacs.a \
> >            $(ACML)/libacml.a\
> >            $(ACML)/libacml_mv.a \
> >            -lfftw3
>
> > OBJECTS_ARCHITECTURE = machine_intel.o
>
> > graphcon.o: graphcon.F
> >         $(FC) -c $(FCFLAGS2) $<
>
> > and the error: (simple test with cp2k/tests/DFTB/regtest-nonscc/
> > MoS.inp)
> > ###################
> > SCF WAVEFUNCTION OPTIMIZATION
>
> >   Step     Update method      Time    Convergence         Total
> > energy    Change
>
> > ------------------------------------------------------------------------------
> >      1 P_Mix/Diag. 0.10E+01    0.0            NaN
> > 1.1387065762  1.14E+00
> >      2 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >      3 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >      4 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >      5 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >      6 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >      7 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >      8 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >      9 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     10 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     11 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     12 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     13 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     14 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     15 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     16 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     17 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     18 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     19 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     20 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     21 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     22 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     23 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     24 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     25 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     26 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     27 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     28 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     29 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     30 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     31 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     32 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     33 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     34 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     35 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     36 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     37 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     38 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     39 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     40 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     41 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     42 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     43 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     44 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     45 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     46 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     47 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     48 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     49 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
> >     50 P_Mix/Diag. 0.10E+01    0.0            NaN
> > NaN  NaN
>
> >   *** SCF run NOT converged ***
>
> >   Core Hamiltonian
> > energy:                                                   NaN
> >   Repulsive potential energy:
> > 1.12349657382487
> >   Electronic energy:
> > 0.00000000000000
> >   Dispersion energy:
> > 0.01521000233886
>
> >   Total
> > energy:
> > NaN
>
> >  ENERGY| Total FORCE_EVAL ( QS ) energy
> > (a.u.):                              NaN


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