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Add batched dgemm to CCSD(T) for openmp offload and openacc implementations #980

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Aug 7, 2024
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Add batched dgemm to CCSD(T) for openmp offload and openacc implementations #980

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f3b8996
Update with batched gemm for openmp offload ccsd(t) implementation
omarkahmed Dec 20, 2023
94ef449
Remove extra build options related to non-existing c sources
omarkahmed Jul 9, 2024
a30fcbc
Seperate out DEFINES and INCLUDES from FOPTIONS
omarkahmed Jul 9, 2024
e7a8e04
Remove default options for Intel Xe Max
omarkahmed Jul 14, 2024
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10 changes: 6 additions & 4 deletions src/ccsd/GNUmakefile
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Original file line number Diff line number Diff line change
Expand Up @@ -128,12 +128,11 @@ ifdef USE_IMAX_OPENMP_TRPDRV

OBJ_OPTIMIZE += ccsd_trpdrv_omp_reduce_f.o

FOPTIONS += -O3 -fiopenmp -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -switch offload_modvars -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -DMKL_ILP64 -I"${MKLROOT}/include" -I ${NWCHEM_TOP}/src/ccsd/module -mllvm -vpo-paropt-dispatch-codegen-version=1 -switch -use-host-usm-for-implicit-reduction-map
FOPTIONS += -O3 -fiopenmp -fopenmp-targets=spir64="-mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -switch offload_modvars -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl

COPTIONS:=$(filter-out -fopenmp,$(COPTIONS))
COPTIONS:=$(filter-out -O1,$(COPTIONS))
DEFINES += -DMKL_ILP64

COPTIONS += -O3 -fiopenmp -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -DMKL_ILP64 -I"${MKLROOT}/include" -mllvm -vpo-paropt-dispatch-codegen-version=1
INCLUDES += -I"${MKLROOT}/include" -I ${NWCHEM_TOP}/src/ccsd/module

endif

Expand All @@ -148,6 +147,9 @@ ifdef USE_OPENACC_TRPDRV
endif
endif

ifdef USE_BATCHDGEMM_TRPDRV
DEFINES += -DUSE_BATCHDGEMM_TRPDRV
endif

ifeq ($(ARMCI_NETWORK),MPI-PR)
LIB_DEFINES += -DACC_STRIPS
Expand Down
182 changes: 182 additions & 0 deletions src/ccsd/ccsd_trpdrv_openmp_imax.F
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Expand Up @@ -103,6 +103,30 @@ subroutine ccsd_trpdrv_offload_xe(t1,xeorb,
external nxtask
integer :: dgemm_flops, tengy_flops
double precision agg_flops

#ifdef USE_BATCHDGEMM_TRPDRV
integer, parameter :: batch_size=8
integer(KIND=C_SIZE_T) :: a_array1(batch_size)
integer(KIND=C_SIZE_T) :: b_array1(batch_size)
integer(KIND=C_SIZE_T) :: c_array1(batch_size)
integer(KIND=C_SIZE_T) :: a_array2(batch_size)
integer(KIND=C_SIZE_T) :: b_array2(batch_size)
integer(KIND=C_SIZE_T) :: c_array2(batch_size)

integer, parameter :: grp_count=2
integer :: group_size(grp_count)
character*1 :: transa_array(grp_count)
character*1 :: transb_array(grp_count)
integer :: m_array(grp_count)
integer :: n_array(grp_count)
integer :: k_array(grp_count)
integer :: lda_array(grp_count)
integer :: ldb_array(grp_count)
integer :: ldc_array(grp_count)
double precision :: alpha_array(grp_count)
double precision :: beta_array(grp_count)
integer :: group_count
#endif
!
! Dependencies (global array, local array, handle):
!
Expand Down Expand Up @@ -638,6 +662,163 @@ subroutine ccsd_trpdrv_offload_xe(t1,xeorb,
tc0 = util_wallsec()
t_dgemm0 = util_wallsec()

#ifdef USE_BATCHDGEMM_TRPDRV
! Update the arrays of pointers to arrays (a_array1, b_array1,
! c_array1, a_array2, b_array2, and c_array2) on the device.
!
!$omp target
a_array1(1) = LOC(Jia(1))
a_array1(2) = LOC(Kia(1))
a_array1(3) = LOC(Jka(1+(k-klo)*lnvv))
a_array1(4) = LOC(Kka(1+(k-klo)*lnvv))
a_array1(5) = LOC(Jia(1))
a_array1(6) = LOC(Kia(1))
a_array1(7) = LOC(Jka(1+(k-klo)*lnvv))
a_array1(8) = LOC(Kka(1+(k-klo)*lnvv))

b_array1(1) = LOC(Tkj(1+(k-klo)*lnvv))
b_array1(2) = LOC(Tkj(1+(k-klo)*lnvv))
b_array1(3) = LOC(Tij(1))
b_array1(4) = LOC(Tij(1))
b_array1(5) = LOC(Tkj(1+(k-klo)*lnvv))
b_array1(6) = LOC(Tkj(1+(k-klo)*lnvv))
b_array1(7) = LOC(Tij(1))
b_array1(8) = LOC(Tij(1))

c_array1(1) = LOC(f1n(1,1))
c_array1(2) = LOC(f2n(1,1))
c_array1(3) = LOC(f1t(1,1))
c_array1(4) = LOC(f2t(1,1))
c_array1(5) = LOC(f3n(1,1))
c_array1(6) = LOC(f4n(1,1))
c_array1(7) = LOC(f3t(1,1))
c_array1(8) = LOC(f4t(1,1))

a_array2(1) = LOC(Tia(1))
a_array2(2) = LOC(Xia(1))
a_array2(3) = LOC(Tia(1))
a_array2(4) = LOC(Xia(1))
a_array2(5) = LOC(Tka(1+(k-klo)*lnov))
a_array2(6) = LOC(Xka(1+(k-klo)*lnov))
a_array2(7) = LOC(Tka(1+(k-klo)*lnov))
a_array2(8) = LOC(Xka(1+(k-klo)*lnov))

b_array2(1) = LOC(Kkj(1+(k-klo)*lnov))
b_array2(2) = LOC(Kkj(1+(k-klo)*lnov))
b_array2(3) = LOC(Jkj(1+(k-klo)*lnov))
b_array2(4) = LOC(Jkj(1+(k-klo)*lnov))
b_array2(5) = LOC(Kij(1))
b_array2(6) = LOC(Kij(1))
b_array2(7) = LOC(Jij(1))
b_array2(8) = LOC(Jij(1))

c_array2(1) = LOC(f1n(1,1))
c_array2(2) = LOC(f2n(1,1))
c_array2(3) = LOC(f3n(1,1))
c_array2(4) = LOC(f4n(1,1))
c_array2(5) = LOC(f1t(1,1))
c_array2(6) = LOC(f2t(1,1))
c_array2(7) = LOC(f3t(1,1))
c_array2(8) = LOC(f4t(1,1))
!$omp end target

!
! First call to dgemm_batch (2 groups, each of size 4)
!

! First group in first batch call.
! 4 matrix multiplications. So group size is 4.
group_count = 2
group_size(1) = 4

transa_array(1) = 'n'
transb_array(1) = 't'

m_array(1) = nvir
n_array(1) = nvir
k_array(1) = nvir

lda_array(1) = nvir
ldb_array(1) = nvir
ldc_array(1) = nvir

alpha_array(1) = 1.0d0
beta_array(1) = 0.0d0

! Second group in first batch call.
! 4 matrix multiplications. So group size is 4.
group_size(2) = 4

transa_array(2) = 'n'
transb_array(2) = 'n'

m_array(2) = nvir
n_array(2) = nvir
k_array(2) = nvir

lda_array(2) = nvir
ldb_array(2) = nvir
ldc_array(2) = nvir

alpha_array(2) = 1.0d0
beta_array(2) = 0.0d0

!$omp dispatch
call dgemm_batch(transa_array,
& transb_array,
& m_array,
& n_array,
& k_array,
& alpha_array,
& a_array1,
& lda_array,
& b_array1,
& ldb_array,
& beta_array,
& c_array1,
& ldc_array,
& group_count,
& group_size)

!
! Second call to dgemm_batch (1 group of size 8)
!

! 8 matrix multiplications. So group size is 8.
group_count = 1
group_size(1) = 8

transa_array(1) = 'n'
transb_array(1) = 'n'

m_array(1) = nvir
n_array(1) = nvir
k_array(1) = nocc

lda_array(1) = nvir
ldb_array(1) = nocc
ldc_array(1) = nvir

alpha_array(1) = -1.0d0
beta_array(1) = 1.0d0

!$omp dispatch
call dgemm_batch(transa_array,
& transb_array,
& m_array,
& n_array,
& k_array,
& alpha_array,
& a_array2,
& lda_array,
& b_array2,
& ldb_array,
& beta_array,
& c_array2,
& ldc_array,
& group_count,
& group_size)
#else
!$omp parallel sections num_threads(8)

!$omp section
Expand Down Expand Up @@ -744,6 +925,7 @@ subroutine ccsd_trpdrv_offload_xe(t1,xeorb,
1 Xka(1+(k-klo)*lnov),nvir,Jij,nocc,1.0d0,
2 f4t,nvir)
!$omp end parallel sections
#endif

#if 0
!$omp interop use(obj0)
Expand Down
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