mirror of https://gitlab.com/QEF/q-e.git
MPI parallelization of dft-d3 without additional arrays
This commit is contained in:
Paolo Giannozzi
parent
8c4271e712
commit
ddc391a453
234
dft-d3/core.f90
234
dft-d3/core.f90
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@ -13,6 +13,9 @@
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!
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! Copyright (C) 2016, Bálint Aradi
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!
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! MPI parallelization added by Paolo Giannozzi, June 2021
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! OpenACC acceleration added by Ivan Carnimeo, June 2021
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!
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! This program is free software; you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation; either version 1, or (at your option)
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@ -3259,8 +3262,6 @@ contains
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real(wp) :: dc6_rest
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real(wp) vec(3),vec2(3),dummy
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real(wp) dc6i(n)
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real(wp) :: dc6_(n)
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real(wp), allocatable,dimension(:,:,:,:) :: drij_
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real(wp) dc6ij(n,n)
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real(wp) dc6_rest_sum(n*(n+1)/2)
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integer linij,linik,linjk
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@ -3475,6 +3476,8 @@ contains
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goto 999
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end if
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CALL block_distribute( n, me_image, nproc_image, na_s, na_e, mykey )
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if ((version.eq.3).or.(version.eq.5)) then
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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!
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@ -3502,8 +3505,9 @@ contains
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kat=0
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dc6i=0.0d0
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IF ( mykey == 0 ) THEN
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do iat=1,n
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do iat=na_s, na_e
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call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)),&
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& mxc(iz(iat)),cn(iat),cn(iat),iz(iat),iz(iat),iat,iat,&
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& c6,dc6iji,dc6ijj)
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@ -3685,6 +3689,7 @@ contains
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end do
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end do
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END IF
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elseif ((version.eq.4).or.(version.eq.6)) then
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@ -3711,7 +3716,9 @@ contains
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dc6i(:) = 0.0d0
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kat=0
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do iat=1,n
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IF ( mykey == 0 ) THEN
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do iat=na_s, na_e
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call get_dC6_dCNij(maxc,max_elem,c6ab,mxc(iz(iat)),&
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& mxc(iz(iat)),cn(iat),cn(iat),iz(iat),iz(iat),iat,iat,&
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& c6,dc6iji,dc6ijj)
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@ -3855,14 +3862,14 @@ contains
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end do
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end do
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END IF
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end if
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!
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!!!!!!!!!!!!!!!!!!!!!!!
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!! BEGIN Threebody gradient
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!!!!!!!!!!!!!!!!!!!!!!!
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if (.not.noabc) then
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! write(*,*)'!!!!!!!!!! THREEBODY GRADIENT !!!!!!!!!!'
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@ -3881,10 +3888,8 @@ contains
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rep_v2 = rep_v(2)
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rep_v3 = rep_v(3)
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dc6_(:)=dc6i(:) ; dc6i(:) = 0.d0
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allocate(drij_,MOLD=drij); drij_=drij; drij = 0.d0
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CALL block_distribute( n, me_image, nproc_image, na_s, na_e, mykey )
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CALL mp_sum ( c6save , intra_image_comm )
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CALL mp_sum ( dc6ij , intra_image_comm )
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IF ( mykey == 0 ) THEN
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na_smax = max(3,na_s)
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@ -4454,215 +4459,10 @@ contains
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end do
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!jtaux
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end do
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!should exclude tabst
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!get type of string, 0=numb
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!special case: end of line
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!cast string on real and get er
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!handle exceptions
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!check for integer/real
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!if integer, add .0 to string; otherwi
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! Selective dynamics
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! Cartesian or direct
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!first line must contain Element Info
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!second line contains global scaling f
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!the Ang->au conversion is included in
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! reading the lattice constants
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! write(*,'(3F6.2)')lattice(1,i),lattice(2,i),lattice(3,i)
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!Ether here are the numbers of each el
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! CONTCAR files have additional Element lin
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!tauz
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!tauy
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!taux
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!iat
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!i
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! Selective dynamics
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! Cartesian or direct
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!first line must contain Element Info
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!second line contains global scaling f
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! reading the lattice constants
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! write(*,'(3F6.2)')lattice(1,i),lattice(2,i),lattice(3,i)
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!Ether here are the numbers of each el
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! CONTCAR files have additional Element lin
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!,r2r4(*)
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!,crit_vdw,crit_cn
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!BJ-parameter
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!taux
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!tauy
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!tauz
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!iat
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!tauz
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!tauy
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!taux
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!jat
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!iat
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!tauz
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!tauy
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!taux
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!iat
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!tauz
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!tauy
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!taux
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!jat
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!tauz
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!tauy
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!taux
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!iat
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!version
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!reciprocal radii scaling paramete
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!alpha saved with "-" sign
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!alp9 is already s
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!ktauz
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!ktauy
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!ktaux
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!jtauz
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!jtauy
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!jtaux
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!kat
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!jat
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!iat
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!ktauz
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!ktauy
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!ktaux
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!jtauz
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!jtauy
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!jtaux
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!kat
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!iat
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! And now kat=jat, but cycling throug all imagecells without jtau=
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! But this counts only 1/2
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!ktauz
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!ktauy
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!ktaux
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!jtauz
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!jtauy
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!jtaux
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!kat
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!iat
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!If kat and jat are th
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!ktauz
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!ktauy
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!ktaux
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!jtauz
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!jtauy
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!jtaux
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!iat
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!tauz
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!tauy
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!taux
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!j
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!i
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!BJ-parameters
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! precalculated dampingterms
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!d(C6ij)/d(r_ij)
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!d(E)/d(r_ij) der
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!dCN(iat)/d(r_ij)
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!dCN(jat)/d(r_ij)
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!dC6i(iat) saves dE_dsp/dCN(iat)
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!dC6(iat,jat)/cCN(iat) in dc6ij(i,j) for ABC-
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!threebody gradient
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!inverse of 4/3
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!jat
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!iat
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!call edisp...dum1
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!call edisp...dum2
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!j
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!i
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!b
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!a
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!num
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!my
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!ny
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!tauz
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!tauy
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!taux
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!jat
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!iat
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!my
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!ny
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!tauz
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!tauy
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!taux
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!iat
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!b
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!a
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!version==2
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! d(r^(-6))/d(tau)
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!d(f_dmp)/d(tau)
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! calculate E_disp for sanity check
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!r2 < 0.1>rthr
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!tauz
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!tauy
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!taux
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! d(r^(-6))/d(r_ij)
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!d(f_dmp)/d(r_ij)
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! calculate E_disp for sanity check
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!tauz
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!tauy
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!taux
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!jat
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!iat
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! d(1/(r^(6)+R0^6)/d(r)
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! calculate E_disp for sanity check
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!r2 < 0.1>rthr
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!tauz
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!tauy
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!taux
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! calculate E_disp for sanity check
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!tauz
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!tauy
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!taux
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!jat
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!iat
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! version=3 or 4
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!alp9 is already sa
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!ktauz
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!ktauy
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!ktauz
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!jtauz
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!jtauy
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!jtaux
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!kat
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!jat
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!iat
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!alp9 is already saved
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!factor 1/2 for doublecounting
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!ktauz
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!ktauy
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!ktaux
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!jtauz
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!jtauy
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!jtaux
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!kat
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!iat
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! And now kat=jat, but cycling throug all imagecells without jtau=
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! But this counts only 1/2
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!alp9 is already save
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!factor 1/2 for doublecounting
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!ktauz
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!ktauy
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!ktaux
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!jtauz
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!jtauy
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!jtaux
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!kat
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!iat
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!if
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!If kat and jat are th
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!alp9 is already saved
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!ktauz
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!ktauy
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!ktaux
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!jtauz
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!jtauy
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end do
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END IF
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CALL mp_sum ( drij , intra_image_comm )
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drij = drij + drij_
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CALL mp_sum ( dc6i , intra_image_comm )
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dc6i(:) = dc6i(:) + dc6_(:)
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CALL mp_sum ( eabc , intra_image_comm )
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call cpu_time(time2)
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@ -4673,7 +4473,8 @@ contains
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! write(*,*)'gdisp:',disp
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end if
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451 continue
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CALL mp_sum ( drij , intra_image_comm )
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CALL mp_sum ( dc6i , intra_image_comm )
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sigma_abc=0.0d0
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sigma=0.0d0
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@ -4777,7 +4578,6 @@ contains
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deallocate(drij_)
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deallocate(drij)
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