[DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies

[Benjamin Hourahine]

Following on from this, if you want to add this data to the md.out file so it is written at each geometry step:

The file src/dftbp/dftbplus/mainio.F90 contains subroutines writeMdOut2() and writeDetailedOut3() which writes data at each MD step and writes data including atomic energies respectively (look for tAtomicEnergy in the latter)

These are both called from src/dftbp/dftbplus/main.F90 so adding the flag for tAtomicEnergy to the MD code path in these places and the associated write statements should do what you want.

Regards,

Ben


Dr. B. Hourahine

Senior Lecturer and Director of Student Support

Department of Physics, SUPA

University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 (0)1415483366, benjamin.hourahine at strath.ac.uk<mailto:benjamin.hourahine at strath.ac.uk>

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________________________________
From: Benjamin Hourahine <benjamin.hourahine at strath.ac.uk>
Sent: 21 May 2025 10:01
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc: Laura Rita de Sousa Oliveira <Laura.deSousaOliveira at uwyo.edu>
Subject: Re: Compiling DFTB+ Request: MD Per-atom-energies

Hello Alison,

In the analysis block, add the following keyword:

Analysis {
  AtomResolvedEnergies = Yes
}

and look in detail.out for "Atom resolved total energies" (details in the manual).

Regards,

Ben


Dr. B. Hourahine

Senior Lecturer and Director of Student Support

Department of Physics, SUPA

University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 (0)1415483366, benjamin.hourahine at strath.ac.uk<mailto:benjamin.hourahine at strath.ac.uk>

____________________________________

[University of Strathclyde and Safe360 logo]

THE QUEEN’S ANNIVERSARY PRIZES
1996, 2019, 2021 & 2023
For Higher and Further Education

UNIVERSITY OF THE YEAR
2012 & 2019
Times Higher Education

UNIVERSITY OF THE YEAR
2024 RUNNER-UP
Daily Mail University of the Year Awards

SCOTTISH UNIVERSITY OF THE YEAR
2024
Daily Mail University of the Year Awards

EUROPEAN ENTREPRENEURIAL
UNIVERSITY OF THE YEAR 2023
Triple E Awards
____________________________________

The University of Strathclyde is a charitable body, registered in Scotland, number SC015263.
Please consider the environment before printing this e-mail.

________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Alison A. Jensen <ajense28 at uwyo.edu>
Sent: 03 May 2025 01:02
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc: Laura Rita de Sousa Oliveira <Laura.deSousaOliveira at uwyo.edu>
Subject: [DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies

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Hello,

I am working on a computational project involving the prediction of material thermodynamic properties, such as thermal conductivity, and for my calculations I need to be able to extract the per-atom-energies at each time step from my molecular dynamics calculations. How can I go about altering the DFTB+ source code to enable this? My group uses DFTB+ with OpenMPI and GFN-xTB.

Thank you,

Alison J.
University of Wyoming


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