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Fix illegal address on GPU in src/fleur/hybrid/wavefproducts_noinv.F90
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The nvhpc compiler was just confused. I assisted it by introducing an associate statement.
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@GregorMichalicek
GregorMichalicek committed Sep 11, 2024
1 parent 6eb7f29 commit 447eed3
Showing 1 changed file with 12 additions and 9 deletions.
21 changes: 12 additions & 9 deletions src/fleur/hybrid/wavefproducts_noinv.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -121,8 +121,10 @@ subroutine wavefproducts_noinv_MT(fi, ik, iq, bandoi, bandof, nococonv, mpdata,
! read in cmt coefficients from direct access file cmt
call calc_cmt(fi%atoms, fi%cell, fi%input, fi%noco, nococonv, fi%hybinp, hybdat, mpdata, fi%kpts, fi%sym, z_kqpt_p, jsp, ikqpt, c_phase_kqpt, cmt_ikqpt)

ASSOCIATE(radfun_per_l => mpdata%num_radfun_per_l)

call timestart("loop over l, l1, l2, n, n1, n2")
!$acc data copyin(mpdata, mpdata%num_radbasfn, mpdata%num_radfun_per_l, mpdata%l1, mpdata%l2, mpdata%n1, mpdata%n2,&
!$acc data copyin(mpdata, mpdata%num_radbasfn, radfun_per_l, mpdata%l1, mpdata%l2, mpdata%n1, mpdata%n2,&
!$acc hybdat, hybdat%prodm, hybdat%nbands, hybdat%nindxp1, hybdat%gauntarr, &
!$acc lmstart, cmt_nk, cmt_ikqpt)

Expand Down Expand Up @@ -160,7 +162,7 @@ subroutine wavefproducts_noinv_MT(fi, ik, iq, bandoi, bandof, nococonv, mpdata,
!$acc parallel loop default(none) collapse(2)&
!$acc present(lmstart, cmt_ikqpt, cmt_nk, cprod,&
!$acc l, iatm, iatm2, itype, lm_0, bandoi, bandof, psize, atom_phase, atom_phase1, atom_phase2, ioffset, ik, jsp, &
!$acc mpdata, mpdata%num_radbasfn, mpdata%num_radfun_per_l, mpdata%l1, mpdata%l2, mpdata%n1, mpdata%n2,&
!$acc mpdata, mpdata%num_radbasfn, radfun_per_l, mpdata%l1, mpdata%l2, mpdata%n1, mpdata%n2,&
!$acc hybdat, hybdat%prodm, hybdat%nbands, hybdat%nindxp1, hybdat%gauntarr)&
!$acc private(k,j,n,i,l1, l2, n1, n2, offdiag, lm1_0, lm2_0, lm, m, cscal, cscal2, add1, add2, ishift, lm1, m1, m2, lm2, lm1_cprod, lm2_cprod)
#else
Expand Down Expand Up @@ -204,7 +206,7 @@ subroutine wavefproducts_noinv_MT(fi, ik, iq, bandoi, bandof, nococonv, mpdata,
m2 = m1 + m ! Gaunt condition -m1+m2-m=0

IF (abs(m2) <= l2) THEN
lm2 = lm2_0 + n2 + (m2 + l2)*mpdata%num_radfun_per_l(l2, itype)
lm2 = lm2_0 + n2 + (m2 + l2)*radfun_per_l(l2, itype)
IF (abs(hybdat%gauntarr(1, l1, l2, l, m1, m)) > 1e-12) THEN
cscal = cscal + hybdat%gauntarr(1, l1, l2, l, m1, m) * REAL(cmt_ikqpt(j, lm2, iatm)) * REAL(conjg(cmt_nk(k, lm1, iatm))) + &
hybdat%gauntarr(1, l1, l2, l, m1, m) * REAL(cmt_ikqpt(j, lm2, iatm2)) * REAL(conjg(cmt_nk(k, lm1, iatm2)))
Expand All @@ -215,7 +217,7 @@ subroutine wavefproducts_noinv_MT(fi, ik, iq, bandoi, bandof, nococonv, mpdata,

m2 = m1 - m ! switch role of b1 and b2
IF (abs(m2) <= l2 .and. offdiag) THEN
lm2 = lm2_0 + n2 + (m2 + l2)*mpdata%num_radfun_per_l(l2, itype)
lm2 = lm2_0 + n2 + (m2 + l2)*radfun_per_l(l2, itype)
IF (abs(hybdat%gauntarr(2, l1, l2, l, m1, m)) > 1e-12) THEN
cscal = cscal + hybdat%gauntarr(2, l1, l2, l, m1, m) * REAL(cmt_ikqpt(j, lm1, iatm)) * REAL(conjg(cmt_nk(k, lm2, iatm))) + &
hybdat%gauntarr(2, l1, l2, l, m1, m) * REAL(cmt_ikqpt(j, lm1, iatm2)) * REAL(conjg(cmt_nk(k, lm2, iatm2)))
Expand All @@ -224,7 +226,7 @@ subroutine wavefproducts_noinv_MT(fi, ik, iq, bandoi, bandof, nococonv, mpdata,
END IF
END IF

lm1 = lm1 + mpdata%num_radfun_per_l(l1, itype) ! go to lm start index for next m1-quantum number
lm1 = lm1 + radfun_per_l(l1, itype) ! go to lm start index for next m1-quantum number

END DO !m1

Expand Down Expand Up @@ -262,7 +264,7 @@ subroutine wavefproducts_noinv_MT(fi, ik, iq, bandoi, bandof, nococonv, mpdata,
!$acc parallel loop default(none) collapse(2)&
!$acc present(lmstart, cmt_ikqpt, cmt_nk, cprod,&
!$acc l, iatm, itype, lm_0, bandoi, bandof, psize, atom_phase, ik, jsp, &
!$acc mpdata, mpdata%num_radbasfn, mpdata%num_radfun_per_l, mpdata%l1, mpdata%l2, mpdata%n1, mpdata%n2,&
!$acc mpdata, mpdata%num_radbasfn, radfun_per_l, mpdata%l1, mpdata%l2, mpdata%n1, mpdata%n2,&
!$acc hybdat, hybdat%prodm, hybdat%nbands, hybdat%nindxp1, hybdat%gauntarr)&
!$acc private(k,j,n,i,l1, l2, n1, n2, offdiag, lm1_0, lm2_0, lm, m, cscal, lm1, m1, m2, lm2)
#else
Expand Down Expand Up @@ -299,21 +301,21 @@ subroutine wavefproducts_noinv_MT(fi, ik, iq, bandoi, bandof, nococonv, mpdata,
m2 = m1 + m ! Gaunt condition -m1+m2-m=0

IF (abs(m2) <= l2) THEN
lm2 = lm2_0 + n2 + (m2 + l2)*mpdata%num_radfun_per_l(l2, itype)
lm2 = lm2_0 + n2 + (m2 + l2)*radfun_per_l(l2, itype)
IF (abs(hybdat%gauntarr(1, l1, l2, l, m1, m)) > 1e-12) THEN
cscal = cscal + hybdat%gauntarr(1, l1, l2, l, m1, m) * cmt_ikqpt(j, lm2, iatm) * conjg(cmt_nk(k, lm1, iatm))
END IF
END IF

m2 = m1 - m ! switch role of b1 and b2
IF (abs(m2) <= l2 .and. offdiag) THEN
lm2 = lm2_0 + n2 + (m2 + l2)*mpdata%num_radfun_per_l(l2, itype)
lm2 = lm2_0 + n2 + (m2 + l2)*radfun_per_l(l2, itype)
IF (abs(hybdat%gauntarr(2, l1, l2, l, m1, m)) > 1e-12) THEN
cscal = cscal + hybdat%gauntarr(2, l1, l2, l, m1, m) * cmt_ikqpt(j, lm1, iatm) * conjg(cmt_nk(k, lm2, iatm))
END IF
END IF

lm1 = lm1 + mpdata%num_radfun_per_l(l1, itype) ! go to lm start index for next m1-quantum number
lm1 = lm1 + radfun_per_l(l1, itype) ! go to lm start index for next m1-quantum number

END DO !m1

Expand All @@ -339,6 +341,7 @@ subroutine wavefproducts_noinv_MT(fi, ik, iq, bandoi, bandof, nococonv, mpdata,
END IF
END DO
!$acc end data
END ASSOCIATE
deallocate(cmt_ikqpt)

call timestop("loop over l, l1, l2, n, n1, n2")
Expand Down

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