[Pw_forum] error in find_mode_sym.f90
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Tue Jan 29 13:44:19 CET 2013
Dear Bramha,
as Andrea Dal Corso already pointed out, this may be due to
incompatibilities with the linking to the blas libraries. It appears
that you are using your system-provided blas and lapack libraries.
As Andrea said, try to reconfigure quantum espresso adding the
--with-internal-blas --with-internal-lapack
flags to the ./configure and then recompile everything to see if the
problem disappears.
In fact, there is a known incompatibility problem between the calling
convention for functions that return complex values: one is the one used
by g77/f2c, where in practice the compiler converts such functions to
subroutines with a further parameter for the return value; gfortran
instead produces a normal function returning a value (and maybe also
ifort?). If your system libraries were compiled using g77, and you
instead use gfortran (or possibly ifort?) your code may crash or produce
random results. This typically happens with zdotc, which is one the most
commonly used complex-returning functions in blas+lapack.
For further details see for instance this link:
http://www.macresearch.org/lapackblas-fortran-106#comment-17071
Otherwise, another trick that you can try if you use gfortran and you
confirm that this is the problem, is to add the -ff2c flag to all
compilations with gfortran. But the best probably is to use libraries
compiled with the same compiler, or at least libraries that are verified
to work with your compiler (in your case, since it appears that you use
ifort, you may want to link to the proper intel MKL libraries).
Best,
Giovanni Pizzi
On 01/29/2013 11:48 AM, Bramha Pandey wrote:
> Dear Sir,
> I am sending my make.sys file to you. Due to executable file i have
> change it name make only.
> Please find the attachment.
> I am very grateful for your kind help.
>
> On Tue, Jan 29, 2013 at 2:43 PM, Andrea Dal Corso <dalcorso at sissa.it
> <mailto:dalcorso at sissa.it>> wrote:
>
>
> On Tue, 2013-01-29 at 13:57 +0530, Bramha Pandey wrote:
> > Dear Prof. Paolo,
> > Thanks for your kind reply.
> > As per my search, i got the same error with svn espresso (version
> > PHONON v.5.0.2 (svn rev. 9881)) and by espresso-5.0.2 (PHONON
> v.5.0.2
> > (svn rev. 9392)) to run the examples01 and example02.
> > By seeing the out put of ph.x only prints
> > There are 3 irreducible representations
> >
> > Representation 1 2 modes - To be done
> >
> > Representation 2 2 modes - To be done
> >
> > Representation 3 2 modes - To be done
> >
> >
> >
> > Alpha used in Ewald sum = 0.7000
> > PHONON : 1.92s CPU 2.35s WALL
> >
> >
> >
> > Representation # 1 modes # 1 2
> >
> > Self-consistent Calculation
> >
> > after that at terminal the following error messages are appeared.
> >
> > running the scf calculation for Si... done
> > running the phonon calculation at Gamma for Si...forrtl: severe
> > (174): SIGSEGV, segmentation fault occurred
> > Image PC Routine Line
> > Source
> > ph.x 08076447 find_mode_sym_new 145
> > find_mode_sym.f90
> > ph.x 08151582 set_irr_new_ 158
> > set_irr.f90
> > ph.x 0813D510 find_irrep_ 32
> > find_irrep.f90
> > ph.x 0807AB66 init_representati 103
> > init_representations.f90
> > ph.x 0804E7FF check_initial_sta 161
> > check_initial_status.f90
> > ph.x 0804B531 MAIN__ 91 phonon.f90
> > ph.x 0804B484 Unknown Unknown Unknown
> > libc.so.6 B68374D3 Unknown Unknown Unknown
> > done
> > running the phonon calculation at X for Si...forrtl: severe (174):
> > SIGSEGV, segmentation fault occurred
> >
> > Stack trace terminated abnormally.
> > Error condition encountered during test: exit status = 174
> > Aborting
> >
> > As per my knowledge the error is coming at 145 lines in
> > 'find_mode_sym.f90 which is DO i=1,dim_rap(igroup).
> > Dear Sir now i am further helpless why this is occured as if i
> > compared with espresso-4.3.2(which runs without any problem)
> this line
> > is written as DO i=1,dim_rap.
> >
>
> Please provide your make.sys, or try to link with the internal
> blas and
> lapack libraries. I do not know if this apply to your case, but I have
> seen an error similar to the one that you report due to a problem with
> the blas library. find_mode_sym is just the first routine that uses
> zdotc.
>
> HTH,
>
> Andrea
>
>
>
>
>
> > As Prof. Dal has advised to add the patch given by you but it also
> > doen't help me may be i am not able to patach it correctly. As i
> > patched
> > bramha at bramha-Inspiron-1545:~/espresso-5.0.2$ patch -p1 <
> > "attachment.bin" . this attachment.bin is in my espresso-5.0.2
> > directory.
> >
> > P.S The pw.x calculation is done perfectly. for all the cases.
> >
> > Sorry for such long message.
> > I am looking forward for your kind comments and help.
> >
> > On Mon, Jan 28, 2013 at 2:13 AM, Paolo Giannozzi
> > <giannozz at democritos.it <mailto:giannozz at democritos.it>> wrote:
> > it works for me. If it doesn't work for you, please find out
> > why
> > and report
> >
> > P.
> >
> > On Jan 27, 2013, at 16:41 , Bramha Pandey wrote:
> >
> > > Dear all Developers and users,
> > > I was trying to run example01 in PHonon subdirectory in
> > > espresso-5.0.2 ( PHONON v.5.0.2 (svn rev. 9392))
> > > and got the following error,
> > > running the scf calculation for Si... done
> > > running the phonon calculation at Gamma for Si...forrtl:
> > severe
> > > (174): SIGSEGV, segmentation fault occurred
> > > Image PC Routine Line
> > Source
> > > ph.x 08076447 find_mode_sym_new 145
> > > find_mode_sym.f90
> > > ph.x 08151582 set_irr_new_ 158
> > > set_irr.f90
> > > ph.x 0813D510 find_irrep_ 32
> > > find_irrep.f90
> > > ph.x 0807AB66 init_representati 103
> > > init_representations.f90
> > > ph.x 0804E7FF check_initial_sta 161
> > > check_initial_status.f90
> > > ph.x 0804B531 MAIN__ 91
> > phonon.f90
> > > ph.x 0804B484 Unknown Unknown
> > Unknown
> > > libc.so.6 B68DE4D3 Unknown Unknown
> > Unknown
> > > done
> > > running the phonon calculation at X for Si...forrtl:
> > severe
> > > (174): SIGSEGV, segmentation fault occurred
> > > Error condition encountered during test: exit status = 174
> > > Aborting
> > > I have compiled espresso-5.0.2 with Intel compiler and
> > gfortran
> > > both and the same error was coming.
> > > Any type of help is appreciated.
> > >
> > > P.S. when i was tried to run with espresso-4.3.2 (with
> > gfortran),
> > > it was working without any error.
> > > --
> > > Thanks and Regards
> > > Bramha Prasad Pandey
> > > Indian School of Mines(ISM)
> > > Dhanbad, INDIA.
> >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > ---
> > Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso Tel. 0039-040-3787428
> SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
> <mailto:dalcorso at sissa.it>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
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