<html>
<head>
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
</head>
<body text="#000000" bgcolor="#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="moz-cite-prefix">On 11/12/18 23:42, Lance Kavalsky
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:YTXPR0101MB2285EDEB95407CE86164C8B4ACC10@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"><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="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>