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

[Lance Kavalsky]

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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