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Fix for dft-d3 stress with MPI (closes issue 344) - may be improved

This commit is contained in:
Paolo Giannozzi 2021-07-01 07:59:07 +02:00
parent 82f5906dda
commit 25b429b6c1
1 changed files with 7 additions and 1 deletions
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8
dft-d3/core.f90
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@ -3230,7 +3230,7 @@ contains
real(wp) a1,a2
real(wp) bj_dmp6,bj_dmp8
logical noabc,num,echo
! coversion factors
! conversion factors
integer iat,jat,i,j,kat,my,ny,a,b,idum,tau2
real(wp) R0,C6,alp,R42,disp,x1,y1,z1,x2,y2,z2,rr,e6abc,fdum
@ -3260,6 +3260,7 @@ contains
real(wp) vec(3),vec2(3),dummy
real(wp) dc6i(n)
real(wp) :: dc6_(n)
real(wp), allocatable,dimension(:,:,:,:) :: drij_
real(wp) dc6ij(n,n)
real(wp) dc6_rest_sum(n*(n+1)/2)
integer linij,linik,linjk
@ -3881,6 +3882,8 @@ contains
rep_v3 = rep_v(3)
dc6_(:)=dc6i(:) ; dc6i(:) = 0.d0
allocate(drij_,MOLD=drij); drij_=drij; drij = 0.d0
CALL block_distribute( n, me_image, nproc_image, na_s, na_e, mykey )
IF ( mykey == 0 ) THEN
na_smax = max(3,na_s)
@ -4656,6 +4659,8 @@ contains
end do
END IF
CALL mp_sum ( drij , intra_image_comm )
drij = drij + drij_
CALL mp_sum ( dc6i , intra_image_comm )
dc6i(:) = dc6i(:) + dc6_(:)
CALL mp_sum ( eabc , intra_image_comm )
@ -4772,6 +4777,7 @@ contains
deallocate(drij_)
deallocate(drij)