scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

DFT-D3 MPI bug 

DFT-D3 with dftd3_version=4 or 6 could produce NaN's in parallel runs, due to
missing zero initialization of some work arrays. Small documentation updates.
This commit is contained in:
Paolo Giannozzi 2021-08-12 11:26:38 +02:00
parent d48f8b1a6d
commit d413fa2451
3 changed files with 20 additions and 15 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
Doc/release-notes
View File

@ -1,3 +1,9 @@
Fixed in development version:
* Some build problems occurring under special circumstances
* Some PP files were not correctly read since v.6.7
* DFT-D3 with dftd3_version=4 or 6 could produce NaN's in parallel runs
due to missing zero initialization of some work arrays
Known problems in 6.8 version:
* electron-phonon calculation in the non-colinear/spinorbit case is broken
* some obscure problem still affects variable-cell with hybrid functionals

25
PW/src/forces.f90
View File

@ -6,25 +6,22 @@
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
! TB
! included gate related forces
!----------------------------------------------------------------------------
!
!----------------------------------------------------------------------------
SUBROUTINE forces()
!----------------------------------------------------------------------------
!! This routine is a driver routine which computes the forces
!! acting on the atoms. The complete expression of the forces
!! contains four parts which are computed by different routines:
!! contains many parts which are computed by different routines:
!
!! a) force_lc: local contribution to the forces;
!! b) force_cc: contribution due to NLCC;
!! c) force_ew: contribution due to the electrostatic ewald term;
!! d) force_us: contribution due to the non-local potential;
!! e) force_corr: correction term for incomplete self-consistency;
!! f) force_hub: contribution due to the Hubbard term;
!! g) force_london: semi-empirical correction for dispersion forces;
!! h) force_d3: Grimme-D3 (DFT-D3) correction to dispersion forces.
!! - force_lc: local potential contribution
!! - force_us: non-local potential contribution
!! - (esm_)force_ew: (ESM) electrostatic ewald term
!! - force_cc: nonlinear core correction contribution
!! - force_corr: correction term for incomplete self-consistency
!! - force_hub: contribution due to the Hubbard term;
!! - force_london: Grimme DFT+D dispersion forces
!! - force_d3: Grimme-D3 (DFT-D3) dispersion forces
!! - force_xdm: XDM dispersion forces
!! - more terms from external electric fields, Martyna-Tuckerman, etc.
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout

4
dft-d3/core.f90
View File

@ -3714,8 +3714,10 @@ contains
drij=0.0d0
dc6_rest=0.0d0
dc6_rest_sum=0.0d0
dc6i(:) = 0.0d0
c6save=0.0d0
kat=0
dc6i=0.0d0
dc6ij=0.0d0
IF ( mykey == 0 ) THEN