[QE-users] Environ NEB trying to destroy a non allocated object

[Francesco Nattino]

Dear Lance,


  No, that should be it. After implementing the changes below are you 
getting the same error?

By commenting out the lines below I am able to run a NEB calculation 
with soft-spheres without errors (I have tested qe 6.2.1 with Environ 
1.0, using NEB inputs from example01). Can you provide the input files 
for which you are receiving the error?


Best,


Francesco Nattino,

EPFL


On 11/14/18 20:39, Lance Kavalsky wrote:
>
> Dear Francesco,
>
>
> Thank you very much for your response.
>
>
> I commented out those lines and ran 'make pw neb', but unfortunately 
> I'm still receiving the error.
>
>
> Are there any additional steps I need to do to properly recompile 
> other than the make command?
>
>
> Best,
>
> Lance Kavalsky
>
> University of Toronto
>
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of 
> Francesco Nattino <francesco.nattino at epfl.ch>
> *Sent:* Wednesday, November 14, 2018 5:49:25 AM
> *To:* users at lists.quantum-espresso.org
> *Subject:* Re: [QE-users] Environ NEB trying to destroy a non 
> allocated object
>
> Dear Lance,
>
>
>  Indeed, there seem to be a problem with the soft-spheres and NEB. A 
> quick workaround involves  modifying the following lines in the 
> 'destroy_environ_functions' subroutine in the environ source file 
> utils_functions.f90 (line 173):
>
>
>     DO i = 1, n
>        IF ( .NOT. ASSOCIATED( f(i)%pos ) ) &
>             & CALL errore(sub_name,'Trying to destroy a non allocated 
> object',1)
>        NULLIFY( f(i)%pos )
>     ENDDO
>
>
> in the following way:
>
>
>     DO i = 1, n
> !       IF ( .NOT. ASSOCIATED( f(i)%pos ) ) &
> !            & CALL errore(sub_name,'Trying to destroy a non allocated 
> object',1)
>        IF ( ASSOCIATED( f(i)%pos ) ) NULLIFY( f(i)%pos )
>     ENDDO
>
> Then recompile pw.x and neb.x (make pw neb).
>
>
> Best,
>
>
> Francesco Nattino,
>
> EPFL
>
>
> On 11/12/18 23:42, Lance Kavalsky wrote:
>>
>> Hello all,
>>
>>
>> I am finding difficulty in using neb.x with Environ1.0 and QE 6.2.1. 
>> The following error arises near the beginning of the simulation 
>> (before it reaches scf):
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>  task #         7
>>  from destroy_environ_functions                                 : 
>> error #         1
>>  Trying to destroy a non allocated object
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> Any idea as to how to resolve this issue? I am using the Soft-sphere 
>> Continuum Solvation approach.
>>
>> Thanks,
>> Lance Kavalsky
>> University of Toronto
>>
>>
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