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

[Prasenjit Ghosh]

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.."
>>
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>>
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey,
> PhD Student,
> Center for Atomic Scale Materials Design,
> Department of Physics,
> Technical University of Denmark
> -----------------------------------------------------------------
>
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>



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