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

[mohnish pandey]

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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