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

[Francesco Nattino]

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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> users at lists.quantum-espresso.org
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