[CP2K:2353] Re: NaN after cvs update !!!!
Jörg Saßmannshausen
jorg.sassm... at strath.ac.uk
Fri Oct 23 11:30:06 UTC 2009
Dear Salah,
I have not Axel's reply in front of me right now, but what you could try for
the time being is the latest gfortran compiler. Alternatively, try and reduce
the optimisation level from -O3 to -O2. Maybe that will help until a better
solution comes up.
Just some ideas.
All the best
Jörg
On Friday 23 October 2009 12:13:56 salah wrote:
> 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
>
>
--
*************************************************************
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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