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<p style="margin-top:0;margin-bottom:0">Dear Francesco,</p>
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<p style="margin-top:0;margin-bottom:0">Thank you very much for your response.</p>
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<p style="margin-top:0;margin-bottom:0">I commented out those lines and ran 'make pw neb', but unfortunately I'm still receiving the error.</p>
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<p style="margin-top:0;margin-bottom:0">Are there any additional steps I need to do to properly recompile other than the make command?</p>
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<p style="margin-top:0;margin-bottom:0">Best,</p>
<p style="margin-top:0;margin-bottom:0">Lance Kavalsky</p>
<p style="margin-top:0;margin-bottom:0">University of Toronto</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Francesco Nattino <francesco.nattino@epfl.ch><br>
<b>Sent:</b> Wednesday, November 14, 2018 5:49:25 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] Environ NEB trying to destroy a non allocated object</font>
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<p>Dear Lance,</p>
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</p>
<p> 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):<br>
</p>
<p><br>
</p>
<p> DO i = 1, n<br>
IF ( .NOT. ASSOCIATED( f(i)%pos ) ) &<br>
& CALL errore(sub_name,'Trying to destroy a non allocated object',1)<br>
NULLIFY( f(i)%pos )<br>
ENDDO<br>
</p>
<p><br>
</p>
<p>in the following way:</p>
<p><br>
</p>
<p> DO i = 1, n<br>
! IF ( .NOT. ASSOCIATED( f(i)%pos ) ) &<br>
! & CALL errore(sub_name,'Trying to destroy a non allocated object',1)<br>
IF ( ASSOCIATED( f(i)%pos ) ) NULLIFY( f(i)%pos )<br>
ENDDO<br>
<br>
</p>
<p>Then recompile pw.x and neb.x (make pw neb). <br>
</p>
<p><br>
</p>
<p>Best,<br>
</p>
<p><br>
</p>
<p>Francesco Nattino,</p>
<p>EPFL</p>
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<div class="x_moz-cite-prefix">On 11/12/18 23:42, Lance Kavalsky wrote:<br>
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<p style="margin-top:0; margin-bottom:0"><span style="font-family:Tahoma; font-size:13.3333px">Hello all, </span></p>
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<div style="font-family:Tahoma; font-size:13.3333px"><font face="Segoe UI,Helvetica,Arial,sans-serif">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):</font></div>
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<div><font face="Segoe UI,Helvetica,Arial,sans-serif">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div><font face="Segoe UI,Helvetica,Arial,sans-serif"> task # 7</font></div>
<div><font face="Segoe UI,Helvetica,Arial,sans-serif"> from destroy_environ_functions : error # 1</font></div>
<div><font face="Segoe UI,Helvetica,Arial,sans-serif"> Trying to destroy a non allocated object</font></div>
<div><font face="Segoe UI,Helvetica,Arial,sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
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<div><font face="Segoe UI,Helvetica,Arial,sans-serif">Any idea as to how to resolve this issue? I am using the Soft-sphere Continuum Solvation approach.</font></div>
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<div><font face="Segoe UI,Helvetica,Arial,sans-serif">Thanks,</font></div>
<div><font face="Segoe UI,Helvetica,Arial,sans-serif">Lance Kavalsky</font></div>
<div><font face="Segoe UI,Helvetica,Arial,sans-serif"><font size="2"><span style="font-size:10pt">University of Toronto</span></font></font></div>
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