Re: [QE-users] Error in reading wfc files in ph.x and projwfc.x

[Changpeng Lin]

Hi Prof. Giannozzi,

Thanks for your help. I have fixed this problem by changing the some lines in make.inc file as following

DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK -D__FFTW

LDFLAGS        = -shared-intel

FFT_LIBS       = -L/THL6/software/intel/compilers_and_libraries_2016.3.210/linux/mkl/interfaces/fftw3xf -lfftw3xf_intel

Then it works.

Changpeng

On 11/8/2018 16:57，Paolo Giannozzi<p.gianno...@gmail.com> wrote：

If you have access to Intel support, try the latest update, v.16.0.4. If you do not have access, or if it doesn't solve the problem, you have to figure out what is wrong in your data and where the error happens: typically there is a single routine that fails. Try to compile the problematic routine(s) without optimization first of all.

Paolo

On Thu, Nov 8, 2018 at 4:56 AM Changpeng Lin <cplin.p...@gmail.com> wrote:

Dear all,

Recently I compiled the latest qe v6.3 and found that pw.x worked well. But any program (e.g. ph.x, bands.x and projwfc.x) that need to read the wfcs generated by the scf calculation in pw.x would falied and report errors.

The error is:

forrtl: severe (24): end-of-file during read, unit 99, file /THL7/home/xlzhou/WORKSPACE/cplin/Bi2O2Se/band_soc/./tmp/Bi2O2Se.save/wfc1.dat

Image              PC                Routine            Line        Source             

projwfc.x          0000000000B7CC73  Unknown               Unknown  Unknown

projwfc.x          0000000000BAC6C4  Unknown               Unknown  Unknown

projwfc.x          0000000000814AAE  Unknown               Unknown  Unknown

projwfc.x          00000000005F944A  Unknown               Unknown  Unknown

projwfc.x          00000000004802E7  Unknown               Unknown  Unknown

projwfc.x          0000000000408D7B  Unknown               Unknown  Unknown

projwfc.x          000000000040885E  Unknown               Unknown  Unknown

libc.so.6          00002B905B111B15  Unknown               Unknown  Unknown

projwfc.x          0000000000408769  Unknown               Unknown  Unknown

and no crash file is generated. In the *.out file, it stops at:

     Reading data from directory:

     ./tmp/Bi2O2Se.save/

     IMPORTANT: XC functional enforced from input :

     Exchange-correlation      = PBESOL ( 1  4 10  8 0 0)

     Any further DFT definition will be discarded

     Please, verify this is what you really want

 

     G-vector sticks info

     --------------------

     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW

     Sum        1361    1361    385               118955   118955   18197

 

I guess it is due to the compilation problem because if I used the qe that was compiled by the supercomputer center and it can read my wfc files and performs calculations.

For the compilation, I used intel impi, icc and ifort version 16.0.3 to compile the qe v6.3. I configure it as:

./configure CC=icc CXX=icpc F90=ifort F77=ifort MPIF90=mpiifort  BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" FFT_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" 

Then make all.

Thanks,

Changpeng Lin

Tsinghua University   

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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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