[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,

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: scott.kajihara.ctr at us.af.mil

From: Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Wednesday, October 14, 2020 2:29 PM
To: KAJIHARA, SCOTT A CTR USAF AFMC AFRL/RCM <scott.kajihara.ctr at us.af.mil>; General discussion list for Quantum ESPRESSO developers <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: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