[Pw_forum] error in find_mode_sym.f90
Bramha Pandey
pandey.bramha at gmail.com
Tue Jan 29 14:12:32 CET 2013
Dear Prof. Giovanni,
You have made my day. Really your first advice i.e ./configure
--with-internal-blas --with-internal-lapack is help me to get rid of from
above error.
I am heartily very much thankfull to you with Prof. Andrea.
On Tue, Jan 29, 2013 at 6:14 PM, Giovanni Pizzi <giovanni.pizzi at epfl.ch>wrote:
> 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>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> 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
>> > > 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
>> > 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
>> --
>> 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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> 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 listPw_forum at pwscf.orghttp://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
>
>
> _______________________________________________
> Pw_forum mailing list
> 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.
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