[CP2K:2351] NaN after cvs update !!!!

[Teodoro Laino]

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
>
>
> >
>