[Wannier] Issues with pw2wannier90

[a3almuta at uwaterloo.ca]

So with the QE6.1, I fixed the memory issue, however, the dmn  
calculation still gives this error:

   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine gather_grid (1):
      do not use in serial execution
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

which is clearly from scatter_mod tool. and It is triggered by the  
command on line 1705 in pw2wannier90:

CALL gather_grid(dffts, psic, temppsic_all)


not sure how to fix this problem. May you please help me.

thank you again and sorry for the inconvenience.

AbdulAziz AlMutairi

Quoting a3almuta at uwaterloo.ca:

> pw.x works fine and everything before I changed to wannier90 (2.1.0)  
> was fine.
>
> sorry for the inconvenience
>
> Quoting Giovanni Pizzi <giovanni.pizzi at epfl.ch>:
>
>> Does pw.x work without problems?
>>
>> I would check a few things:
>> 1. That the code is not requiring too much memory
>> 2.  
>> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node21.html#SECTION00060090000000000000 and in particular try to recompile with the suggestions of sec 5.0.0.9 and possibly of other sections to see if the error happens e.g. also with  
>> -O0
>> 3. Check also if you are properly linking the libraries (lapack,  
>> bias) - e.g. if you have an issue similar to 2.7.6.1 here  
>> http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node14.html (I would suggest that you try at least another set of libraries, e.g. the internal ones with QE and the ones provided by Mac on the Accelerate  
>> framework).
>>
>> If the error is instead reproducible, doesn’t depend on memory and  
>> independent of the libraries, you can try to debug the code to see  
>> in which point the code crashes, and we can further investigate if  
>> there is a bug.
>>
>> Let us know the results of what you discover
>>
>> Thanks,
>> Giovanni
>>
>>
>> On 28 Feb 2017, at 22:26,  
>> a3almuta at uwaterloo.ca<mailto:a3almuta at uwaterloo.ca> wrote:
>>
>> Quantum espresso 6.0.
>>
>> thanks,
>>
>> Quoting Giovanni Pizzi  
>> <giovanni.pizzi at epfl.ch<mailto:giovanni.pizzi at epfl.ch>>:
>>
>> Hi,
>> Which version of Quantum Espresso are you using?
>>
>> Giovanni
>>
>> --
>> Giovanni Pizzi
>> Theory and Simulation of Materials and MARVEL, EPFL
>> http://people.epfl.ch/giovanni.pizzi
>> http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
>>
>> On 27 Feb 2017, at 16:46,  
>> a3almuta at uwaterloo.ca<mailto:a3almuta at uwaterloo.ca> wrote:
>>
>> Hello wannier90 developers and users
>>
>> First thanks for the recent update to Wannier90 and introducing the  
>> symmetry adoptive feature. However, since I have updated my  
>> Wannier90 (including updating the pw2wannier90.x in my QE). I have  
>> been having an issue with the software. To try the new version I  
>> tried to do the MoS2 wannierization again this time with the  
>> symmetry adaptive option on. This is the input file to the  
>> pw2wannier90:
>>
>> &inputpp
>>  outdir='./'
>>  prefix='MoS2',
>>  seedname = 'MoS2'
>>  write_unk = .true.
>>  reduce_unk = .true.
>>  write_amn = .true.
>>  write_mmn = .true.
>>  write_unkg = .false.
>>  write_dmn = .true.
>> /
>>
>> While it was working before the update, now I am getting this error:
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>   Error in routine pw2wannier90 (1):
>>   reading inputpp namelist
>> STOP 1
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> so I decided to test the software with the examples provided. I  
>> chose the example21 with As_sp. When I ran the pw2wannier90, I got  
>> this error during computing DMN:
>>
>>
>>
>> ----------------
>> *** Compute DMN
>> ----------------
>>
>> Number of symmetry operators =    24
>>    1-th symmetry operators is
>>    1.0000000      0.0000000      0.0000000
>>    0.0000000      1.0000000      0.0000000
>>
>> .
>> .
>> .
>>
>> DMN(d_matrix_wann): nir =       10
>>     1       2       3       4       5       6       7       8        
>> 9      10
>> DMN(d_matrix_wann) calculated
>>
>>
>> DMN(d_matrix_band): nir =       10
>>     1
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>   Error in routine gather_grid (1):
>>   do not use in serial execution
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>   stopping ...
>> STOP 1
>>
>>
>> so I decided to comment the dmn calculation but I got another error  
>> when computing A:
>>
>> ---------------
>> *** Compute  A
>> ---------------
>>
>> AMN: iknum =       64
>>     1
>> Program received signal SIGSEGV: Segmentation fault - invalid  
>> memory reference.
>>
>> Backtrace for this error:
>> #0  0x100f9aa69
>> #1  0x100f99e35
>> #2  0x7fff92aa6529
>> #3  0x7fff95a89b06
>> #4  0x10096d4f6
>> #5  0x10096dd6f
>> #6  0x10098478d
>> #7  0x100cb841e
>>
>>
>> I tried the Cu example but I still got the same two errors.
>>
>> I am running it on macbook pro machine (v.10.6)
>>
>> May you please help me fixing this issues, mainly the MoS2 one.
>>
>> thanks,
>>
>> AbdulAziz AlMutairi
>> The University of Waterloo
>>
>>
>>
>>
>>
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