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vkb NOT updated every time init_us_2 is called

This commit is contained in:
Ivan Carnimeo 2021-09-01 18:55:30 +02:00
parent 26a4632ff6
commit 26a2393060
4 changed files with 34 additions and 20 deletions
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5
PW/src/c_bands.f90
View File

@ -354,6 +354,8 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
FORALL( ig = 1 : npw )
h_diag(ig, 1) = g2kin(ig) + v_of_0
END FORALL
!
!$acc update self(vkb)
CALL usnldiag( npw, h_diag, s_diag )
END IF
!
@ -693,6 +695,7 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
!
CALL allocate_bec_type( nkb, nbnd, bec_evcel )
!
!$acc update self(vkb)
CALL calbec( npw, vkb, evcel, bec_evcel )
!
ENDIF
@ -719,6 +722,8 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
FORALL( ig = 1 : npwx )
h_diag(ig, :) = g2kin(ig) + v_of_0
END FORALL
!
!$acc update self(vkb)
CALL usnldiag( npw, h_diag, s_diag )
ENDIF
!

11
PW/src/force_hub_gpu.f90
View File

@ -153,14 +153,17 @@ SUBROUTINE force_hub_gpu( forceh )
CALL using_evc_d(0)
!
CALL init_us_2( npw, igk_k(1,ik), xk(1,ik), vkb, .true. )
!$acc update self(vkb)
!
! Compute spsi = S * psi
CALL allocate_bec_type ( nkb, nbnd, becp)
CALL using_becp_auto(2) ; CALL using_becp_d_auto(2)
!$acc data present(vkb(:,:))
!$acc host_data use_device(vkb)
!
!$acc data present(vkb(:,:))
!$acc host_data use_device(vkb)
CALL calbec_gpu( npw, vkb, evc_d, becp_d )
!$acc end host_data
!$acc end data
!$acc end host_data
!$acc end data
!
CALL s_psi_gpu( npwx, npw, nbnd, evc_d, spsi_d )
CALL deallocate_bec_type (becp)

25
PW/src/force_us_gpu.f90
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@ -50,7 +50,7 @@ SUBROUTINE force_us_gpu( forcenl )
! ... local variables
!
COMPLEX(DP), ALLOCATABLE :: vkb1(:,:) ! contains g*|beta>
!$acc declare device_resident(vkb1)
!$acc declare device_resident(vkb1)
!
COMPLEX(DP), ALLOCATABLE :: deff_nc(:,:,:,:)
REAL(DP), ALLOCATABLE :: deff(:,:,:)
@ -93,26 +93,31 @@ SUBROUTINE force_us_gpu( forcenl )
!
CALL using_evc_d(0)
CALL using_becp_d_auto(2)
!$acc data present(vkb(:,:))
!$acc host_data use_device(vkb)
!
!$acc data present(vkb(:,:))
!$acc host_data use_device(vkb)
CALL calbec_gpu ( npw, vkb, evc_d, becp_d )
!$acc end host_data
!$acc end data
!$acc end host_data
!$acc end data
!
CALL using_evc_d(0)
DO ipol = 1, 3
!$acc data present(vkb(:,:), vkb1(npwx,nkb)) deviceptr(g_d(:,:)) copyin(igk_k(:,:))
!$acc host_data use_device(vkb, vkb1, igk_k)
!$acc parallel loop collapse(2)
!
!$acc data present(vkb(:,:), vkb1(npwx,nkb)) copyin(igk_k(:,:))
!$acc parallel loop collapse(2)
DO jkb = 1, nkb
DO ig = 1, npw
vkb1(ig,jkb) = vkb(ig,jkb) * (0.D0,-1.D0) * g_d(ipol,igk_k(ig,ik))
ENDDO
ENDDO
!$acc end data
!
!$acc data present(vkb1(npwx,nkb))
!$acc host_data use_device(vkb1)
CALL calbec_gpu ( npw, vkb1, evc_d, dbecp_d )
!$acc end host_data
!$acc end data
!$acc end host_data
!$acc end data
!
CALL synchronize_bec_type_gpu(dbecp_d, dbecp, 'h')
!
IF ( gamma_only ) THEN

13
PW/src/init_us_2.f90
View File

@ -36,15 +36,16 @@ SUBROUTINE init_us_2( npw_, igk_, q_, vkb_, run_on_gpu)
!
CALL start_clock( 'init_us_2' )
!
if(use_gpu.and.run_on_gpu) then
!$acc data copyin(igk_(npw_), eigts1(:,:), eigts2(:,:), eigts3(:,:), mill(:,:), g(:,:)) present(vkb_(npwx,nkb))
!$acc host_data use_device(eigts1, eigts2, eigts3, mill, g, igk_, vkb_)
if(use_gpu.and.run_on_gpu) then
!
!$acc data copyin(igk_(npw_), eigts1(:,:), eigts2(:,:), eigts3(:,:), mill(:,:), g(:,:)) present(vkb_(npwx,nkb))
!$acc host_data use_device(eigts1, eigts2, eigts3, mill, g, igk_, vkb_)
CALL init_us_2_base_gpu(npw_, npwx, igk_, q_, nat, tau, ityp, tpiba, omega,&
dfftp%nr1, dfftp%nr2, dfftp%nr3, eigts1, eigts2, eigts3, mill, g,&
vkb_ )
!$acc end host_data
!$acc update self(vkb_)
!$acc end data
!$acc end host_data
!$acc end data
!
else
CALL init_us_2_base(npw_, npwx, igk_, q_, nat, tau, ityp, tpiba, omega, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, eigts1, eigts2, eigts3, mill, g,&