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fleur
fleur
Commits
d43721e4
Commit
d43721e4
authored
Oct 08, 2018
by
Uliana Alekseeva
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GPU version of hsmt_ab updated
parent
a7d71000
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1
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52 additions
and
35 deletions
+52
-35
eigen/hsmt_ab.F90
eigen/hsmt_ab.F90
+52
-35
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eigen/hsmt_ab.F90
View file @
d43721e4
...
...
@@ -9,7 +9,7 @@ MODULE m_hsmt_ab
INTERFACE
hsmt_ab
module
procedure
hsmt_ab_cpu
#ifdef
CPP_GPU
#ifdef
_CUDA
module
procedure
hsmt_ab_gpu
#endif
END
INTERFACE
...
...
@@ -17,10 +17,46 @@ MODULE m_hsmt_ab
CONTAINS
#ifdef CPP_GPU
#ifdef _CUDA
ATTRIBUTES
(
global
)
SUBROUTINE
synth_ab
(
grid
,
block
,
n
,
lmax
,
iintsp
,
ab_size
,
gkrot_dev
,
fj
,
gj
,
c_ph
,
ab
)
USE
m_ylm
INTEGER
,
VALUE
,
INTENT
(
IN
)
::
grid
,
block
,
n
,
lmax
,
iintsp
,
ab_size
REAL
,
DEVICE
,
INTENT
(
IN
)
::
gkrot_dev
(:,:),
fj
(:,:,:),
gj
(:,:,:)
COMPLEX
,
DEVICE
,
INTENT
(
IN
)
::
c_ph
(:,:)
COMPLEX
,
DEVICE
,
INTENT
(
OUT
)
::
ab
(:,:)
COMPLEX
,
ALLOCATABLE
::
ylm
(:)
INTEGER
::
k
,
l
,
ll1
,
m
INTEGER
::
loop_start
,
loop_end
,
i
,
loop_size
ALLOCATE
(
ylm
((
lmax
+1
)
**
2
))
k
=
(
blockidx
%
x
-1
)
*
blockdim
%
x
+
threadidx
%
x
loop_size
=
max
(
n
/(
grid
*
block
),
1
)
if
(
loop_size
*
grid
*
block
<
n
)
loop_size
=
loop_size
+
1
loop_start
=
(
k
-1
)
*
loop_size
+
1
loop_end
=
loop_start
+
loop_size
-
1
if
(
loop_end
>
n
)
loop_end
=
n
DO
i
=
loop_start
,
loop_end
!--> generate spherical harmonics
CALL
ylm4_dev
(
lmax
,
gkrot_dev
(:,
i
),
ylm
(:))
DO
l
=
0
,
lmax
ll1
=
l
*
(
l
+1
)
DO
m
=
-
l
,
l
ab
(
i
,
ll1
+
m
+1
)
=
CONJG
(
fj
(
i
,
l
+1
,
iintsp
)
*
c_ph
(
i
,
iintsp
)
*
ylm
(
ll1
+
m
+1
))
ab
(
i
,
ll1
+
m
+1
+
ab_size
)
=
CONJG
(
gj
(
i
,
l
+1
,
iintsp
)
*
c_ph
(
i
,
iintsp
)
*
ylm
(
ll1
+
m
+1
))
END
DO
END
DO
ENDDO
DEALLOCATE
(
ylm
)
END
SUBROUTINE
synth_ab
SUBROUTINE
hsmt_ab_gpu
(
sym
,
atoms
,
noco
,
ispin
,
iintsp
,
n
,
na
,
cell
,
lapw
,
fj
,
gj
,
ab
,
ab_size
,
l_nonsph
,
abclo
,
alo1
,
blo1
,
clo1
)
!Calculate overlap matrix
!Calculate overlap matrix
, GPU version
USE
m_constants
,
ONLY
:
fpi_const
,
tpi_const
USE
m_types
USE
m_ylm
...
...
@@ -53,18 +89,14 @@ CONTAINS
REAL
,
ALLOCATABLE
::
gkrot
(:,:)
COMPLEX
::
term
REAL
,
ALLOCATABLE
,
DEVICE
::
fj_dev
(:,:,:),
gj_dev
(:,:,:)
COMPLEX
,
ALLOCATABLE
,
DEVICE
::
c_ph_dev
(:,:)
COMPLEX
,
ALLOCATABLE
,
DEVICE
::
ylm_dev
(:,:)
REAL
,
ALLOCATABLE
,
DEVICE
::
gkrot_dev
(:,:)
INTEGER
::
istat
INTEGER
::
istat
,
grid
,
block
call
nvtxStartRange
(
"hsmt_ab"
,
2
)
!
call nvtxStartRange("hsmt_ab",2)
lmax
=
MERGE
(
atoms
%
lnonsph
(
n
),
atoms
%
lmax
(
n
),
l_nonsph
)
ALLOCATE
(
c_ph_dev
(
lapw
%
nv
(
1
),
MERGE
(
2
,
1
,
noco
%
l_ss
)))
ALLOCATE
(
ylm_dev
((
lmax
+1
)
**
2
,
lapw
%
nv
(
1
)))
ALLOCATE
(
gkrot_dev
(
3
,
lapw
%
nv
(
1
)))
ALLOCATE
(
ylm
((
lmax
+1
)
**
2
,
lapw
%
nv
(
1
)))
...
...
@@ -97,33 +129,16 @@ CONTAINS
!--> synthesize the complex conjugates of a and b
!call nvtxStartRange("hsmt_synthAB",5)
istat
=
cudaDeviceSynchronize
()
!!$cuf kernel do <<<*,256>>>
!DO k = 1,lapw%nv(1)
! !--> generate spherical harmonics
! CALL ylm4_dev(lmax,gkrot_dev(:,k),ylm_dev(:,k))
!ENDDO
! pretty ugly solution
block
=
256
grid
=
lapw
%
nv
(
1
)/(
block
*
4
)
+
1
CALL
synth_ab
<<<
grid
,
block
>>>
(
grid
,
block
,
lapw
%
nv
(
1
),
lmax
,
iintsp
,
ab_size
,
gkrot_dev
,
fj
,
gj
,
c_ph_dev
,
ab
)
DO
k
=
1
,
lapw
%
nv
(
1
)
call
ylm4
(
lmax
,
gkrot
(:,
k
),
ylm
(:,
k
))
ENDDO
ylm_dev
=
ylm
call
nvtxStartRange
(
"hsmt_cuf"
,
5
)
!$cuf kernel do <<<*,256>>>
DO
k
=
1
,
lapw
%
nv
(
1
)
!--> generate spherical harmonics
!CALL ylm4_dev(lmax,gkrot_dev(:,k),ylm_dev(:,k))
DO
l
=
0
,
lmax
ll1
=
l
*
(
l
+1
)
DO
m
=
-
l
,
l
ab
(
k
,
ll1
+
m
+1
)
=
CONJG
(
fj
(
k
,
l
+1
,
iintsp
)
*
c_ph_dev
(
k
,
iintsp
)
*
ylm_dev
(
ll1
+
m
+1
,
k
))
ab
(
k
,
ll1
+
m
+1
+
ab_size
)
=
CONJG
(
gj
(
k
,
l
+1
,
iintsp
)
*
c_ph_dev
(
k
,
iintsp
)
*
ylm_dev
(
ll1
+
m
+1
,
k
))
END
DO
END
DO
ENDDO
!k-loop
istat
=
cudaDeviceSynchronize
()
call
nvtxEndRange
!
call nvtxEndRange
IF
(
PRESENT
(
abclo
))
THEN
print
*
,
"Ooooops, TODO in hsmt_ab"
...
...
@@ -150,12 +165,14 @@ CONTAINS
ab_size
=
ab_size
*
2
call
nvtxEndRange
DEALLOCATE
(
c_ph_dev
)
DEALLOCATE
(
gkrot_dev
)
END
SUBROUTINE
hsmt_ab_gpu
#endif
SUBROUTINE
hsmt_ab_cpu
(
sym
,
atoms
,
noco
,
ispin
,
iintsp
,
n
,
na
,
cell
,
lapw
,
fj
,
gj
,
ab
,
ab_size
,
l_nonsph
,
abclo
,
alo1
,
blo1
,
clo1
)
!Calculate overlap matrix
!Calculate overlap matrix
, CPU vesion
USE
m_constants
,
ONLY
:
fpi_const
,
tpi_const
USE
m_types
USE
m_ylm
...
...
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