<div dir="ltr"><div>I see. Thank you for reporting this. Unless you have explicit requests for the Plumed plugin, do not install it.</div><div><br></div><div>Paolo<br></div><div><br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 14, 2020 at 10:20 PM KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <<a href="mailto:scott.kajihara.ctr@us.af.mil">scott.kajihara.ctr@us.af.mil</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello, Paolo,<br>
<br>
I am not a user of Quantum Espresso, but rather support staff that manages it for our users. I cannot remember<br>
if Plumed within QE was necessary, and I made the change that I mentioned in my note already, so its introduction<br>
in the sources is not a need for me. It is the first error that I had encountered in the QE builds, and wanted to pass it<br>
on.<br>
<br>
Thanks,<br>
Scott Kajihara<br>
<br>
Scott Kajihara<br>
AFRL DSRC Technology Services (SAIC contractor)<br>
E-mail: <a href="mailto:scott.kajihara.ctr@us.af.mil" target="_blank">scott.kajihara.ctr@us.af.mil</a><br>
<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
Sent: Wednesday, October 14, 2020 4:14 PM<br>
To: KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <<a href="mailto:scott.kajihara.ctr@us.af.mil" target="_blank">scott.kajihara.ctr@us.af.mil</a>><br>
Cc: General discussion list for Quantum ESPRESSO developers <<a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-espresso.org</a>><br>
Subject: Re: [Non-DoD Source] Re: [QE-developers] QE 6.6 bug in CPV/src/plugin_ext_forces.f90<br>
<br>
Do you plan to use it or are you just playing with the various options? Plumed 1.3 is an old version. In addition, the CP plugin was broken by some recent reorganization of some variables and nobody noticed (I did only recently). If you need it, it shouldn't be difficult to fix it, or at least its compilation errors<br>
<br>
Paolo<br>
<br>
On Wed, Oct 14, 2020 at 9:45 PM KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <mailto:<a href="mailto:scott.kajihara.ctr@us.af.mil" target="_blank">scott.kajihara.ctr@us.af.mil</a>> wrote:<br>
Hello, Paolo,<br>
<br>
Thanks for your reply. I assume that I am applying the Plumed plug-in as I have tried to make the target plumed.<br>
<br>
Thanks,<br>
Scott Kajihara<br>
<br>
Scott Kajihara<br>
AFRL DSRC Technology Services (SAIC contractor)<br>
E-mail: mailto:<a href="mailto:scott.kajihara.ctr@us.af.mil" target="_blank">scott.kajihara.ctr@us.af.mil</a><br>
<br>
From: Paolo Giannozzi <mailto:<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
Sent: Wednesday, October 14, 2020 2:29 PM<br>
To: KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <mailto:<a href="mailto:scott.kajihara.ctr@us.af.mil" target="_blank">scott.kajihara.ctr@us.af.mil</a>>; General discussion list for Quantum ESPRESSO developers <mailto:<a href="mailto:developers@lists.quantum-espresso.org" target="_blank">developers@lists.quantum-espresso.org</a>><br>
Subject: [Non-DoD Source] Re: [QE-developers] QE 6.6 bug in CPV/src/plugin_ext_forces.f90<br>
<br>
Hi, are you applying the Environ plugin? or the Plumed plugin? File CPV/src/plugin_ext_forces.f90 is empty unless you patch it.<br>
<br>
Paolo<br>
<br>
<br>
On Wed, Oct 14, 2020 at 8:06 PM Scott A. Kajihara <mailto:<a href="mailto:mailto" target="_blank">mailto</a>:<a href="mailto:kajihasa@afrl.hpc.mil" target="_blank">kajihasa@afrl.hpc.mil</a>> wrote:<br>
<br>
To Whom Is Empowered:<br>
<br>
In the released version QE 6.6, I get the following error when compiling<br>
file CPV/src/plugin_ext_forces.f90:<br>
<br>
===<br>
plugin_ext_forces.f90(39): error #6285: There is no matching specific subroutine for this generic subroutine call. [S_TO_R]<br>
call s_to_r(taus,tau_meta,na,nsp,h)<br>
------------^<br>
compilation aborted for plugin_ext_forces.f90 (code 1)<br>
==<br>
<br>
In looking at the objects taus, tau_meta [both (3,nat)] as well<br>
as the subroutine s_to_r3 in Modules/cell_base.f90:<br>
<br>
===<br>
SUBROUTINE s_to_r3 ( S, R, nat, h )<br>
===<br>
<br>
I opine that this call should read:<br>
<br>
===<br>
call s_to_r(taus,tau_meta,nat,h)<br>
===<br>
<br>
Please advise.<br>
<br>
Thank you,<br>
<br>
Scott Kajihara<br>
US Air Force Research Laboratory DoD Supercomputing Resource Center<br>
Wright-Patterson Air Force Base, Ohio<br>
<br>
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<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>