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

[Paolo Giannozzi]

On Thu, Nov 8, 2018 at 4:27 PM Changpeng Lin <cplin.phys at gmail.com> wrote:

DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK -D__FFTW
>

I am surprised it works: -D__DFTI and -D__FFTW are mutually exclusive

Paolo

>
> 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.giannozzi at gmail.com>
> <p.giannozzi at 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.phys at 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
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> 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
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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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