<html>
<head>
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>Dear Lance, <br>
</p>
<p><br>
</p>
<p> No, that should be it. After implementing the changes below are
you getting the same error? <br>
</p>
<p>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?</p>
<p><br>
</p>
<p>Best,</p>
<p><br>
</p>
<p>Francesco Nattino,</p>
<p>EPFL<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 11/14/18 20:39, Lance Kavalsky
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:YTXPR0101MB2285BF7D8E9216FF30498EB3ACC30@YTXPR0101MB2285.CANPRD01.PROD.OUTLOOK.COM">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper"
style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;"
dir="ltr">
<p style="margin-top:0;margin-bottom:0">Dear Francesco,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Thank you very much for
your response.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<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>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<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>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<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>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf of
Francesco Nattino <a class="moz-txt-link-rfc2396E" href="mailto:francesco.nattino@epfl.ch"><francesco.nattino@epfl.ch></a><br>
<b>Sent:</b> Wednesday, November 14, 2018 5:49:25 AM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> Re: [QE-users] Environ NEB trying to destroy a
non allocated object</font>
<div> </div>
</div>
<div style="background-color:#FFFFFF">
<p>Dear Lance,</p>
<p><br>
</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>
<p><br>
</p>
<div class="x_moz-cite-prefix">On 11/12/18 23:42, Lance Kavalsky
wrote:<br>
</div>
<blockquote type="cite">
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div id="x_divtagdefaultwrapper" dir="ltr"
style="font-size:12pt; color:#000000;
font-family:Calibri,Helvetica,sans-serif">
<p style="margin-top:0; margin-bottom:0"><span
style="font-family:Tahoma; font-size:13.3333px">Hello
all, </span></p>
<div style="font-family:Tahoma; font-size:13.3333px"><br>
</div>
<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>
<div style="font-family:Tahoma; font-size:13.3333px"><font
face="Segoe UI,Helvetica,Arial,sans-serif"><br>
</font></div>
<div style="font-family:Tahoma; font-size:13.3333px">
<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>
<div><br>
</div>
<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>
<div><font face="Segoe UI,Helvetica,Arial,sans-serif"><br>
</font></div>
<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>
</div>
<br>
</div>
<br>
<fieldset class="x_mimeAttachmentHeader"></fieldset>
<pre class="x_moz-quote-pre">_______________________________________________
users mailing list
<a class="x_moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org" moz-do-not-send="true">users@lists.quantum-espresso.org</a>
<a class="x_moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>