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

[Lance Kavalsky]

Hello everyone,


For future reference, the issue was able to be resolved by recompiling everything from scratch after commenting out the lines.


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: Thursday, November 15, 2018 3:52:52 AM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Environ NEB trying to destroy a non allocated object


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><mailto:users-bounces at lists.quantum-espresso.org> on behalf of Francesco Nattino <francesco.nattino at epfl.ch><mailto:francesco.nattino at epfl.ch>
Sent: Wednesday, November 14, 2018 5:49:25 AM
To: users at lists.quantum-espresso.org<mailto: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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