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Allow image when writing dvscf files

This commit is contained in:
Jae-Mo Lihm 2020-07-02 19:49:55 +09:00
parent 36a072d55b
commit d77331b1f8
2 changed files with 144 additions and 68 deletions
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209
PHonon/PH/check_initial_status.f90
View File

@ -76,7 +76,7 @@ SUBROUTINE check_initial_status(auxdyn)
done_iq, lgamma_iq
USE qpoint, ONLY : xq
USE control_lr, ONLY : lgamma
USE output, ONLY : fildyn
USE output, ONLY : fildyn, fildvscf
USE control_ph, ONLY : ldisp, recover, where_rec, rec_code, &
start_q, last_q, current_iq, tmp_dir_ph, &
ext_recover, ext_restart, tmp_dir_phq, lqdir, &
@ -109,6 +109,7 @@ SUBROUTINE check_initial_status(auxdyn)
CHARACTER (LEN=256), EXTERNAL :: trimcheck
CHARACTER (LEN=6 ), EXTERNAL :: int_to_char
LOGICAL :: exst
LOGICAL :: distribute_irrep
INTEGER :: iq, iq_start, ierr
!
tmp_dir=tmp_dir_ph
@ -191,7 +192,18 @@ SUBROUTINE check_initial_status(auxdyn)
!
! If there are more than one image, divide the work among the images
!
IF (nimage > 1 .AND. .NOT. with_ext_images) CALL image_q_irr()
! If writing dvscf file, distribute only q points to images.
! Otherwise, distribute both q points and irreps to images.
!
distribute_irrep = .TRUE.
IF (fildvscf /= ' ') THEN
WRITE(stdout, '(5x,a)')
WRITE(stdout, '(5x,a)') 'Saving dvscf to file. Distribute only q points, &
&not irreducible represetations.'
distribute_irrep = .FALSE.
ENDIF
!
IF (nimage > 1 .AND. .NOT. with_ext_images) CALL image_q_irr(distribute_irrep)
!
IF (recover) THEN
!
@ -337,7 +349,7 @@ SUBROUTINE check_initial_status(auxdyn)
RETURN
END SUBROUTINE check_initial_status
SUBROUTINE image_q_irr()
SUBROUTINE image_q_irr(distribute_irrep)
!
! This routine is an example of the load balancing among images.
! It decides which image makes which q and which irreducible representation
@ -359,10 +371,16 @@ SUBROUTINE check_initial_status(auxdyn)
USE io_global, ONLY : stdout
USE mp_images, ONLY : nimage, my_image_id
USE symm_base, ONLY : nsym
USE modes, ONLY : nmodes
IMPLICIT NONE
LOGICAL, INTENT(IN) :: distribute_irrep
!! If true, distribute both irreps and q-points (default behavior).
!! If false, distribute only q-points. Used when writing dvscf file.
!
INTEGER :: total_work, & ! total amount of work to do
total_nrapp, & ! total number of representations
total_nq, & ! total number of q points
work_per_image ! approximate minimum work per image
INTEGER, ALLOCATABLE :: image_iq(:,:), work(:)
@ -373,74 +391,135 @@ SUBROUTINE check_initial_status(auxdyn)
ALLOCATE (image_iq(0:3*nat,nqs))
ALLOCATE (work(0:nimage-1))
total_work=0
total_nrapp=0
DO iq = start_q, last_q
DO irr = 1, irr_iq(iq)
IF (distribute_irrep) THEN
total_work=0
total_nrapp=0
DO iq = start_q, last_q
DO irr = 1, irr_iq(iq)
IF (comp_irr_iq(irr,iq)) THEN
total_work = total_work + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq)
IF (irr==1) total_work = total_work + nsym / nsymq_iq(iq)
total_nrapp = total_nrapp + 1
ENDIF
END DO
END DO
IF (nimage > total_nrapp) &
CALL errore('image_q_irr','some images have no rapp', 1)
work_per_image = total_work / nimage
!
! If nimage=total_nrapp we put one representation per image
! No load balancing is possible. Otherwise we try to minimize the number of
! different q per image doing all representations of a given q until
! the work becomes too large.
! The initialization is done by the image with the first representation of
! each q point.
!
image=0
work=0
work_so_far=0
DO iq = start_q, last_q
DO irr = 1, irr_iq(iq)
IF (comp_irr_iq(irr,iq)) THEN
total_work = total_work + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq)
IF (irr==1) total_work = total_work + nsym / nsymq_iq(iq)
total_nrapp = total_nrapp + 1
ENDIF
END DO
END DO
IF (nimage > total_nrapp) &
CALL errore('image_q_irr','some images have no rapp', 1)
image_iq(irr,iq) = image
work(image)=work(image) + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq)
work_so_far=work_so_far + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq)
IF (irr==1) THEN
image_iq(0,iq)=image
work(image)=work(image) + nsym / nsymq_iq(iq)
work_so_far=work_so_far + nsym / nsymq_iq(iq)
ENDIF
work_per_image = total_work / nimage
!
! If nimage=total_nrapp we put one representation per image
! No load balancing is possible. Otherwise we try to minimize the number of
! different q per image doing all representations of a given q until
! the work becomes too large.
! The initialization is done by the image with the first representation of
! each q point.
!
image=0
work=0
work_so_far=0
DO iq = start_q, last_q
DO irr = 1, irr_iq(iq)
IF (comp_irr_iq(irr,iq)) THEN
image_iq(irr,iq) = image
work(image)=work(image) + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq)
work_so_far=work_so_far + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq)
IF (irr==1) THEN
image_iq(0,iq)=image
work(image)=work(image) + nsym / nsymq_iq(iq)
work_so_far=work_so_far + nsym / nsymq_iq(iq)
ENDIF
!
! The logic is the following. We know how much work the current image
! has already accumulated and we calculate how far it is from the target.
! Note that actual_diff is a positive number in the usual case in which
! we are below the target. Then we calculate the work that the current
! image would do if we would give it the next representation. If the work is
! still below the target, diff_for_next is negative and we give the
! representation to the current image. If the work is above the target,
! we give it to the current image only if its distance from the target
! is less than actual_diff.
!
actual_diff=-work(image)+work_per_image
IF (irr<irr_iq(iq)) THEN
diff_for_next= work(image)+npert_irr_iq(irr+1, iq)*nsym/nsymq_iq(iq) &
- work_per_image
ELSEIF (irr==irr_iq(iq).and.iq<last_q) THEN
diff_for_next= work(image)+npert_irr_iq(1, iq+1)* &
nsym/nsymq_iq(iq+1) + nsym/nsymq_iq(iq+1)-work_per_image
ELSE
diff_for_next=0
ENDIF
!
! The logic is the following. We know how much work the current image
! has already accumulated and we calculate how far it is from the target.
! Note that actual_diff is a positive number in the usual case in which
! we are below the target. Then we calculate the work that the current
! image would do if we would give it the next representation. If the work is
! still below the target, diff_for_next is negative and we give the
! representation to the current image. If the work is above the target,
! we give it to the current image only if its distance from the target
! is less than actual_diff.
!
actual_diff=-work(image)+work_per_image
IF (irr<irr_iq(iq)) THEN
diff_for_next= work(image)+npert_irr_iq(irr+1, iq)*nsym/nsymq_iq(iq) &
- work_per_image
ELSEIF (irr==irr_iq(iq).and.iq<last_q) THEN
diff_for_next= work(image)+npert_irr_iq(1, iq+1)* &
nsym/nsymq_iq(iq+1) + nsym/nsymq_iq(iq+1)-work_per_image
ELSE
diff_for_next=0
IF ((nimage==total_nrapp.OR.diff_for_next>actual_diff).AND. &
(image < nimage-1)) THEN
work_per_image= (total_work-work_so_far) / (nimage-image-1)
image=image+1
ENDIF
ENDIF
ENDDO
ENDDO
!
ELSE ! .NOT. distribute_irrep
!
! We distribute only q-points.
! The work for each q-point is (nmodes + 1) * nsym / nsymq_iq(iq).
!
total_work = 0
total_nq = 0
DO iq = start_q, last_q
total_work = total_work + (nmodes + 1) * nsym / nsymq_iq(iq)
total_nq = total_nq + 1
ENDDO
IF (nimage > total_nq) &
CALL errore('image_q_irr','some images have no rapp', 1)
IF ((nimage==total_nrapp.OR.diff_for_next>actual_diff).AND. &
(image < nimage-1)) THEN
work_per_image= (total_work-work_so_far) / (nimage-image-1)
image=image+1
work_per_image = total_work / nimage
!
! If nimage=total_nq we put one representation per image
! No load balancing is possible. Otherwise we try to minimize the number of
! different q per image doing all representations of a given q until
! the work becomes too large.
! The initialization is done by the image with the first representation of
! each q point.
!
image = 0
work = 0
work_so_far =0
DO iq = start_q, last_q
!
! Assign iq to this image
work(image) = work(image) + (nmodes + 1) * nsym / nsymq_iq(iq)
work_so_far = work_so_far + (nmodes + 1) * nsym / nsymq_iq(iq)
!
! Assign all irrs of iq to this image
DO irr = 1, irr_iq(iq)
IF (comp_irr_iq(irr, iq)) THEN
image_iq(irr, iq) = image
ENDIF
ENDIF
ENDDO
ENDDO
ENDDO
image_iq(0, iq) = image
!
! See the comment above for an explanation of the logic.
!
actual_diff = work_per_image - work(image)
IF (iq < last_q) THEN
diff_for_next = work(image) + (nmodes + 1) * nsym / nsymq_iq(iq + 1) &
- work_per_image
ELSE
diff_for_next = 0
ENDIF
IF ((nimage == total_nq .OR. diff_for_next > actual_diff) &
.AND. (image < nimage - 1)) THEN
work_per_image = (total_work - work_so_far) / (nimage - image - 1)
image = image + 1
ENDIF
ENDDO ! iq
!
ENDIF ! distribute_irrep
!
! Here we actually distribute the work. This image makes only
! the representations calculated before.

3
PHonon/PH/phq_readin.f90
View File

@ -832,9 +832,6 @@ SUBROUTINE phq_readin()
IF(elph.and.nimage>1) call errore('phq_readin',&
'el-ph with images not implemented',1)
IF( fildvscf /= ' ' .and. nimage > 1 ) call errore('phq_readin',&
'saving dvscf to file images not implemented',1)
IF (elph.OR.fildvscf /= ' ') lqdir=.TRUE.
IF(dvscf_star%open.and.nimage>1) CALL errore('phq_readin',&