[Pw_forum] U calculation error
Matteo Cococcioni
matteo at umn.edu
Sun Jul 29 17:27:16 CEST 2012
Dear Peng,
I'm not very expert of compiling codes. You have to make sure that all
the libraries are linked correctly for the code to work. I assume you
have QE installed on the same computer. You could give a look in the
make.sys to check what is the correct way to link them. If everything
is consistent, then you have to find out where the code is failing.
have you tried to run with n1 = n2 = n3 = 1? what did you get?
Matteo
On Sat, Jul 28, 2012 at 9:10 PM, Peng Chen <pchen at ion.chem.utk.edu> wrote:
> Dear Dr. Matteo,
>
> I used command listed below to compile resp_mat.f90. No error in compiling.
> I am not sure if I did right in choosing the libs.
> ifort -o r.x resp_mat.f90 -L"/data/apps/intel/11.1.072/mkl/lib/em64t"
> -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_mc3 -lmkl_sequential -lmkl_core
>
> The libs in mkl are shown below:
> libmkl_avx.so libmkl_intel_sp2dp.so
> libmkl_blacs_ilp64.a libmkl_intel_thread.a
> libmkl_blacs_intelmpi_ilp64.a libmkl_intel_thread.so
> libmkl_blacs_intelmpi_ilp64.so libmkl_lapack95_ilp64.a
> libmkl_blacs_intelmpi_lp64.a libmkl_lapack95_lp64.a
> libmkl_blacs_intelmpi_lp64.so libmkl_lapack.so
> libmkl_blacs_lp64.a libmkl_mc3.so
> libmkl_blacs_openmpi_ilp64.a libmkl_mc.so
> libmkl_blacs_openmpi_lp64.a libmkl_p4n.so
> libmkl_blacs_sgimpt_ilp64.a libmkl_pgi_thread.a
> libmkl_blacs_sgimpt_lp64.a libmkl_pgi_thread.so
> libmkl_blas95_ilp64.a libmkl_scalapack_ilp64.a
> libmkl_blas95_lp64.a libmkl_scalapack_ilp64.so
> libmkl_cdft_core.a libmkl_scalapack_lp64.a
> libmkl_core.a libmkl_scalapack_lp64.so
> libmkl_core.so libmkl_sequential.a
> libmkl_def.so libmkl_sequential.so
> libmkl_gf_ilp64.a libmkl_solver_ilp64.a
> libmkl_gf_ilp64.so libmkl_solver_ilp64_sequential.a
> libmkl_gf_lp64.a libmkl_solver_lp64.a
> libmkl_gf_lp64.so libmkl_solver_lp64_sequential.a
> libmkl_gnu_thread.a libmkl_vml_avx.so
> libmkl_gnu_thread.so libmkl_vml_def.so
> libmkl_intel_ilp64.a libmkl_vml_mc2.so
> libmkl_intel_ilp64.so libmkl_vml_mc3.so
> libmkl_intel_lp64.a libmkl_vml_mc.so
> libmkl_intel_lp64.so libmkl_vml_p4n.so
> libmkl_intel_sp2dp.a locale
>
>
> Some errors in output:
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> r.x 0000000000445659 Unknown Unknown Unknown
> r.x 000000000040A363 Unknown Unknown Unknown
> r.x 000000000040338C Unknown Unknown Unknown
> libc.so.6 00002B85B9495994 Unknown Unknown Unknown
> r.x 0000000000403289 Unknown Unknown Unknown
>
>
> On Sat, Jul 28, 2012 at 10:38 AM, Matteo Cococcioni <matteo at umn.edu> wrote:
>>
>> Dear Peng,
>>
>> nothing looks wrong in your input. have you tried with n1, n2, n3 all
>> equal to 1? are you sure you compiled correctly?
>>
>> Matteo
>>
>>
>>
>> On Fri, Jul 27, 2012 at 11:46 PM, Peng Chen <pchen at ion.chem.utk.edu>
>> wrote:
>> > Dear Dr. Matteo,
>> >
>> > The primitive cell has 26 atoms with 3 different types. The pos and
>> > resp_mat.in files are shown below:
>> >
>> > 5.6087 10.79 0.0
>> > 5.6087 -10.79 0.0
>> > 0.0 0.0 15.570873
>> > 0 0 0 1
>> > 0.5 0.5 0.5 -1
>> > 0.12286329 0.378190177 0.749934361 1
>> > 0.87713671 0.621809823 0.250065639 1
>> > 0.377137388 0.121809201 0.249932658 -1
>> > 0.622862612 0.878190799 0.750067342 -1
>> > 0.373618754 0.623612138 0.11586798 0
>> > 0.126381501 0.876388862 0.615868582 0
>> > 0.626381246 0.376387862 0.88413202 0
>> > 0.873618499 0.123611138 0.384131418 0
>> > 0.241839036 0.756304999 0.223613779 0
>> > 0.258160617 0.74369391 0.723611944 0
>> > 0.758160964 0.243695001 0.776386221 0
>> > 0.741839383 0.25630609 0.276388056 0
>> > -0.000998332 1.000227439 0.243205274 0
>> > 0.500997862 0.499772508 0.743208489 0
>> > 1.000998332 -0.000227439 0.756794726 0
>> > 0.499002138 0.500227492 0.256791511 0
>> > 0.381099639 0.150692971 0.006796703 0
>> > 0.118898786 0.349304325 0.506798051 0
>> > 0.149581603 0.378555571 0.991989919 0
>> > 0.350419534 0.121445697 0.491991443 0
>> > 0.618900361 0.849307029 0.993205297 0
>> > 0.881101214 0.650695675 0.493203949 0
>> > 0.850418397 0.621444429 0.008012081 0
>> > 0.649580466 0.878554303 0.508010557 0
>> >
>> > resp_mat.in :
>> > &input_mat
>> > ntyp = 3
>> > na(1) = 6
>> > na(2) = 4
>> > na(3) = 16
>> > nalfa = 5
>> > magn=.true.
>> > filepos = 'pos'
>> > back = 'no'
>> > filednda = 'file_afm'
>> > n1 = 2
>> > n2 = 2
>> > n3 = 2
>> > &end
>> >
>> >
>> >
>> > On Fri, Jul 27, 2012 at 3:02 PM, Matteo Cococcioni <matteo at umn.edu>
>> > wrote:
>> >>
>> >> Dear Peng,
>> >>
>> >> can you provide info about your system? maybe it is larger than the
>> >> maximum size allowed by r.x?
>> >>
>> >> Matteo
>> >>
>> >> On Fri, Jul 27, 2012 at 12:41 PM, Peng Chen <pchen at ion.chem.utk.edu>
>> >> wrote:
>> >> > Dear All,
>> >> >
>> >> > There are some errors when I run r.x to calculate the U. I used
>> >> > Espresso-5.0
>> >> > and follow the steps in LSDA+U example. I am not sure what could be
>> >> > wrong.
>> >> > And if you need other input/output, please let me know.
>> >> >
>> >> > Image PC Routine Line Source
>> >> > r.x 0822DACC Unknown Unknown Unknown
>> >> > r.x 0822C265 Unknown Unknown Unknown
>> >> > r.x 082071FA Unknown Unknown Unknown
>> >> > r.x 081DDFDA Unknown Unknown Unknown
>> >> > r.x 081FA33B Unknown Unknown Unknown
>> >> > r.x 081F9C5C Unknown Unknown Unknown
>> >> > r.x 0804E38F Unknown Unknown Unknown
>> >> > r.x 0804824A Unknown Unknown Unknown
>> >> > r.x 0823805D Unknown Unknown Unknown
>> >> > r.x 08048131 Unknown Unknown Unknown
>> >> > forrtl: severe (8): internal consistency check failure, file
>> >> > ./src/libfor/for_wseq_lis.c, line 635
>> >> > Image PC Routine Line Source
>> >> > r.x 0822DACC Unknown Unknown Unknown
>> >> > r.x 0822C265 Unknown Unknown Unknown
>> >> > r.x 082071FA Unknown Unknown Unknown
>> >> > r.x 081DD664 Unknown Unknown Unknown
>> >> > r.x 081F9AF7 Unknown Unknown Unknown
>> >> > r.x 0804E38F Unknown Unknown Unknown
>> >> > r.x 0804824A Unknown Unknown Unknown
>> >> > r.x 0823805D Unknown Unknown Unknown
>> >> > r.x 08048131 Unknown Unknown Unknown
>> >> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> >> > Image PC Routine Line Source
>> >> > r.x 0804DAED Unknown Unknown Unknown
>> >> > r.x 0804824A Unknown Unknown Unknown
>> >> > r.x 0823805D Unknown Unknown Unknown
>> >> > r.x 08048131 Unknown Unknown Unknown
>> >> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> >> > Image PC Routine Line Source
>> >> > r.x 08253657 Unknown Unknown Unknown
>> >> > r.x 081F4087 Unknown Unknown Unknown
>> >> > r.x 081DCDB7 Unknown Unknown Unknown
>> >> > r.x 081DF354 Unknown Unknown Unknown
>> >> > r.x 081DD672 Unknown Unknown Unknown
>> >> > r.x 081DF5E8 Unknown Unknown Unknown
>> >> > Unknown FFFFE600 Unknown Unknown Unknown
>> >> > r.x 0804824A Unknown Unknown Unknown
>> >> > r.x 0823805D Unknown Unknown Unknown
>> >> > r.x 08048131 Unknown Unknown Unknown
>> >> >
>> >> >
>> >> > --
>> >> > Best Regards.
>> >> > Peng
>> >> >
>> >> > _______________________________________________
>> >> > Pw_forum mailing list
>> >> > Pw_forum at pwscf.org
>> >> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> Matteo Cococcioni
>> >> Department of Chemical Engineering and Materials Science,
>> >> University of Minnesota
>> >> 421 Washington Av. SE
>> >> Minneapolis, MN 55455
>> >> Tel. +1 612 624 9056 Fax +1 612 626 7246
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> >
>> > --
>> > Best Regards.
>> > Peng
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> --
>> Matteo Cococcioni
>> Department of Chemical Engineering and Materials Science,
>> University of Minnesota
>> 421 Washington Av. SE
>> Minneapolis, MN 55455
>> Tel. +1 612 624 9056 Fax +1 612 626 7246
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> --
> Best Regards.
> Peng
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
--
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056 Fax +1 612 626 7246
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