[QE-developers] [Non-DoD Source] Re: QE 6.6 bug in CPV/src/plugin_ext_forces.f90

[KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM]

Hello, Paolo,

I am not a user of Quantum Espresso, but rather support staff that manages it for our users. I cannot remember
if Plumed within QE was necessary, and I made the change that I mentioned in my note already, so its introduction
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
on.

Thanks,
Scott Kajihara

Scott Kajihara
AFRL DSRC Technology Services (SAIC contractor)
E-mail: scott.kajihara.ctr at us.af.mil

From: Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Wednesday, October 14, 2020 4:14 PM
To: KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <scott.kajihara.ctr at us.af.mil>
Cc: General discussion list for Quantum ESPRESSO developers <developers at lists.quantum-espresso.org>
Subject: Re: [Non-DoD Source] Re: [QE-developers] QE 6.6 bug in CPV/src/plugin_ext_forces.f90

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

Paolo

On Wed, Oct 14, 2020 at 9:45 PM KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <mailto:scott.kajihara.ctr at us.af.mil> wrote:
Hello, Paolo,

Thanks for your reply. I assume that I am applying the Plumed plug-in as I have tried to make the target plumed.

Thanks,
Scott Kajihara

Scott Kajihara
AFRL DSRC Technology Services (SAIC contractor)
E-mail: mailto:scott.kajihara.ctr at us.af.mil

From: Paolo Giannozzi <mailto:p.giannozzi at gmail.com>
Sent: Wednesday, October 14, 2020 2:29 PM
To: KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <mailto:scott.kajihara.ctr at us.af.mil>; General discussion list for Quantum ESPRESSO developers <mailto:developers at lists.quantum-espresso.org>
Subject: [Non-DoD Source] Re: [QE-developers] QE 6.6 bug in CPV/src/plugin_ext_forces.f90

Hi, are you applying the Environ plugin? or the Plumed plugin? File CPV/src/plugin_ext_forces.f90 is empty unless you patch it.

Paolo


On Wed, Oct 14, 2020 at 8:06 PM Scott A. Kajihara <mailto:mailto:kajihasa at afrl.hpc.mil> wrote:

To Whom Is Empowered:

In the released version QE 6.6, I get the following error when compiling
file CPV/src/plugin_ext_forces.f90:

===
plugin_ext_forces.f90(39): error #6285: There is no matching specific subroutine for this generic subroutine call.   [S_TO_R]
       call s_to_r(taus,tau_meta,na,nsp,h)
------------^
compilation aborted for plugin_ext_forces.f90 (code 1)
==

In looking at the objects taus, tau_meta [both (3,nat)] as well
as the subroutine s_to_r3 in Modules/cell_base.f90:

===
        SUBROUTINE s_to_r3 ( S, R, nat, h )
===

I opine that this call should read:

===
       call s_to_r(taus,tau_meta,nat,h)
===

Please advise.

Thank you,

Scott Kajihara
US Air Force Research Laboratory DoD Supercomputing Resource Center
Wright-Patterson Air Force Base, Ohio

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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222