[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

[Nisha Agrawal]

Hi Prasenjit..

Thanks . I have been checked but its not the issues.




"Apologizing does not mean that you are wrong and the other one is right...
It simply means that you value the relationship much more than your ego.."


On Wed, Mar 6, 2013 at 1:29 PM, Prasenjit Ghosh <prasenjit.jnc at gmail.com> wrote:
> Dear Nisha,
>
> The following may be the case: I am not sure but you can have a look.
> http://www.democritos.it/pipermail/pw_forum/2009-October/014548.html
>
> In 5.0.2, for hexagonal unit cell, the a vector should be aligned parallel
> to the x-axis.
>
> Prasenjit
>
>
> On 6 March 2013 13:03, mohnish pandey <mohnish.iitk at gmail.com> wrote:
>>
>> It seems you are messing up with the symmetry by the way you are defining
>> the cell. I ran your input file wit nosym = .true and it works. Though your
>> original input file is giving me a symmetry error, so I tried without
>> symmetry, may be you can do the same.
>>
>> On Wed, Mar 6, 2013 at 6:48 AM, Nisha Agrawal <itlinkstonisha at gmail.com>
>> wrote:
>>>
>>> Hi
>>>
>>> I am using the below configuration while installing the Parallel
>>> version of Quantum Espresso-5.0.2
>>>
>>> 1. Intel MPI
>>> 2. Intel compose xe_2013 ( Intel MKL-11.0, ifort 13.0, Intel MKL LAPACK &
>>> FFTW3)
>>>
>>> I) Below are the steps I am using to configure and install quantum
>>> espresso-5.0.2 ( attached make.sys file)
>>>
>>> Step 1: below is the configure command
>>>
>>> ./configure --prefix=~/espresso_5.0.2 MPIF90=mpiifort FC=ifort
>>> F77=ifort F90=ifort CXX=icpc CC=icc
>>> BLAS_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
>>> -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
>>> LAPACK_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/"
>>>
>>> FFT_LIBS="/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/libfftw3x_cdft_ilp64.a"
>>> SCALAPACK_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/
>>> -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64"
>>>
>>> Step 2: make all
>>>
>>> II) Command for execution
>>>
>>>     mpirun -np 2 ./bin/pw.x -in BN.in
>>>
>>>  III) While running I am getting the following error message (
>>> attached input file)
>>>
>>>
>>>
>>> ---------------------------------------------------------------------------------------------------
>>>  Program PWSCF v.5.0.2 (svn rev. 9392) starts on  4Mar2013 at 16:50:15
>>>
>>>      This program is part of the open-source Quantum ESPRESSO suite
>>>      for quantum simulation of materials; please cite
>>>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>>>           URL http://www.quantum-espresso.org",
>>>      in publications or presentations arising from this work. More
>>> details at
>>>      http://www.quantum-espresso.org/quote.php
>>>
>>>      Parallel version (MPI), running on     2 processors
>>>      R & G space division:  proc/nbgrp/npool/nimage =       2
>>>
>>>      Current dimensions of program PWSCF are:
>>>      Max number of different atomic species (ntypx) = 10
>>>      Max number of k-points (npk) =  40000
>>>      Max angular momentum in pseudopotentials (lmaxx) =  3
>>>      Reading input from ./only-BN.in
>>> Warning: card &IONS ignored
>>> Warning: card / ignored
>>> [eval_infix.c] A parsing error occurred
>>> helper string:
>>> -
>>> error code:
>>> Error: missing operand
>>>
>>> [eval_infix.c] A parsing error occurred
>>> helper string:
>>> -
>>>
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>      Error in routine card_atomic_positions (1):
>>>      Error while parsing atomic position card.
>>> error code:
>>> Error: missing operand
>>>
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>>      stopping ...
>>>
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>      Error in routine card_atomic_positions (1):
>>>      Error while parsing atomic position card.
>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>>      stopping ...
>>>
>>> ------------------------------------------------------------------------------------------------------------
>>>
>>>
>>> Kindly help to resolve this issue.
>>>
>>>
>>>
>>> With Thanks & Regards
>>> Nis
>>>
>>>
>>>
>>>
>>> "Apologizing does not mean that you are wrong and the other one is
>>> right...
>>> It simply means that you value the relationship much more than your
>>> ego.."
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>>
>> --
>> Regards,
>> MOHNISH,
>> -----------------------------------------------------------------
>> Mohnish Pandey,
>> PhD Student,
>> Center for Atomic Scale Materials Design,
>> Department of Physics,
>> Technical University of Denmark
>> -----------------------------------------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> --
> PRASENJIT GHOSH,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
>
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