mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
Start OpenACC implementation in Jastro, including compute_dtmp_c
This commit is contained in:
Aurelien Delval
parent
383c6ac78a
commit
99306473a4
12
configure.ac
12
configure.ac
@ -236,12 +236,12 @@ fi
|
||||
|
||||
# Enable GPU offloading
|
||||
|
||||
# OpenMP offloading
|
||||
AC_ARG_ENABLE(openmp-offload, [AS_HELP_STRING([--openmp-offload],[Use OpenMP-offloaded functions])], HAVE_OPENMP_OFFLOAD=$enableval, HAVE_OPENMP_OFFLOAD=no)
|
||||
AS_IF([test "$HAVE_OPENMP_OFFLOAD" = "yes"], [
|
||||
AC_DEFINE([HAVE_OPENMP_OFFLOAD], [1], [If defined, activate OpenMP-offloaded routines])
|
||||
# OpenACC offloading
|
||||
AC_ARG_ENABLE(openacc-offload, [AS_HELP_STRING([--openacc-offload],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no)
|
||||
AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [
|
||||
AC_DEFINE([HAVE_OPENACC_OFFLOAD], [1], [If defined, activate OpenACC-offloaded routines])
|
||||
CFLAGS="$OFFLOAD_FLAGS $OFFLOAD_CFLAGS $CFLAGS"
|
||||
FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENMP_OFFLOAD $FCFLAGS"
|
||||
FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENACC_OFFLOAD $FCFLAGS"
|
||||
])
|
||||
|
||||
AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
|
||||
@ -374,7 +374,7 @@ LDFLAGS:........: ${LDFLAGS}
|
||||
LIBS............: ${LIBS}
|
||||
USE CHAMELEON...: ${with_chameleon}
|
||||
HPC version.....: ${HAVE_HPC}
|
||||
OpenMP offload .: ${HAVE_OPENMP_OFFLOAD}
|
||||
OpenACC offload : ${HAVE_OPENACC_OFFLOAD}
|
||||
|
||||
Package features:
|
||||
${ARGS}
|
||||
|
||||
@ -330,7 +330,7 @@ kappa_inv = 1.0/kappa
|
||||
#+begin_src c :comments org :tangle (eval h_type)
|
||||
typedef enum qmckl_jastrow_offload_type{
|
||||
OFFLOAD_NONE,
|
||||
OFFLOAD_OPENMP
|
||||
OFFLOAD_OPENACC
|
||||
} qmckl_jastrow_offload_type;
|
||||
#+end_src
|
||||
|
||||
@ -4851,7 +4851,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1)
|
||||
* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double);
|
||||
,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double);
|
||||
double* dtmp_c = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (dtmp_c == NULL) {
|
||||
@ -4863,8 +4863,13 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
|
||||
ctx->jastrow.dtmp_c = dtmp_c;
|
||||
}
|
||||
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_dtmp_c(context,
|
||||
/* Choose the correct compute function (depending on offload type) */
|
||||
bool default_compute = true;
|
||||
|
||||
#ifdef HAVE_OPENACC_OFFLOAD
|
||||
if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) {
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_dtmp_c_acc_offload(context,
|
||||
ctx->jastrow.cord_num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
@ -4872,8 +4877,26 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
|
||||
ctx->jastrow.een_rescaled_e_deriv_e,
|
||||
ctx->jastrow.een_rescaled_n,
|
||||
ctx->jastrow.dtmp_c);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
default_compute = false;
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
}
|
||||
#endif
|
||||
|
||||
if(default_compute) {
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_dtmp_c(context,
|
||||
ctx->jastrow.cord_num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->electron.walk_num,
|
||||
ctx->jastrow.een_rescaled_e_deriv_e,
|
||||
ctx->jastrow.een_rescaled_n,
|
||||
ctx->jastrow.dtmp_c);
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
}
|
||||
|
||||
ctx->jastrow.dtmp_c_date = ctx->date;
|
||||
@ -5439,6 +5462,156 @@ end function qmckl_compute_dtmp_c_f
|
||||
end function qmckl_compute_dtmp_c
|
||||
#+end_src
|
||||
|
||||
*** Compute dtmp_c (OpenACC offload)
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_dtmp_c_acc_offload
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_factor_dtmp_c_acc_offload_args
|
||||
| Variable | Type | In/Out | Description |
|
||||
|--------------------------+------------------------------------------------------------------+--------+-----------------------------------------------|
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives |
|
||||
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
|
||||
| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_dtmp_c_acc_offload_f(context, cord_num, elec_num, nucl_num, &
|
||||
walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: cord_num
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num)
|
||||
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
|
||||
double precision , intent(out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
|
||||
double precision :: x, tmp
|
||||
integer*8 :: i, j, jj, k2, a, l, kk, p, lmax, nw, ii
|
||||
character :: TransA, TransB
|
||||
double precision :: alpha, beta
|
||||
integer*8 :: M, N, K, LDA, LDB, LDC
|
||||
|
||||
TransA = 'N'
|
||||
TransB = 'N'
|
||||
alpha = 1.0d0
|
||||
beta = 0.0d0
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
if (cord_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_2
|
||||
return
|
||||
endif
|
||||
|
||||
if (elec_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_3
|
||||
return
|
||||
endif
|
||||
|
||||
if (nucl_num <= 0) then
|
||||
info = QMCKL_INVALID_ARG_4
|
||||
return
|
||||
endif
|
||||
|
||||
M = 4*elec_num
|
||||
N = nucl_num*(cord_num + 1)
|
||||
K = elec_num
|
||||
LDA = 4*size(een_rescaled_e_deriv_e,1)
|
||||
LDB = size(een_rescaled_n,1)
|
||||
LDC = 4*size(dtmp_c,1)
|
||||
|
||||
do nw=1, walk_num
|
||||
do i=0, cord_num-1
|
||||
|
||||
! Single DGEMM
|
||||
do j=0,cord_num
|
||||
do jj=1,nucl_num
|
||||
do k2=1,4
|
||||
do kk=1,elec_num
|
||||
|
||||
tmp = 0.0
|
||||
do l=1,K
|
||||
tmp = tmp + &
|
||||
een_rescaled_e_deriv_e(kk, k2, l, i, nw) * een_rescaled_n(l, jj, j, nw)
|
||||
enddo
|
||||
! affect tmp
|
||||
dtmp_c(kk, k2, jj, j, i, nw ) = tmp
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
!info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
! een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, &
|
||||
! een_rescaled_n(1,1,0,nw),LDB*1_8, &
|
||||
! beta, &
|
||||
! dtmp_c(1,1,1,0,i,nw),LDC)
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_dtmp_c_acc_offload_f
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_factor_dtmp_c_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
qmckl_exit_code qmckl_compute_dtmp_c_acc_offload (
|
||||
const qmckl_context context,
|
||||
const int64_t cord_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* een_rescaled_e_deriv_e,
|
||||
const double* een_rescaled_n,
|
||||
double* const dtmp_c );
|
||||
#+end_src
|
||||
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_dtmp_c_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_dtmp_c_acc_offload &
|
||||
(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
implicit none
|
||||
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: cord_num
|
||||
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: nucl_num
|
||||
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||
real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
|
||||
real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
|
||||
real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_dtmp_c_f
|
||||
info = qmckl_compute_dtmp_c_f &
|
||||
(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c)
|
||||
|
||||
end function qmckl_compute_dtmp_c_acc_offload
|
||||
#+end_src
|
||||
|
||||
*** Test
|
||||
|
||||
#+name: helper_funcs
|
||||
@ -6140,10 +6313,10 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
|
||||
/* Choose the correct compute function (depending on offload type) */
|
||||
bool default_compute = true;
|
||||
|
||||
#ifdef HAVE_OPENMP_OFFLOAD
|
||||
if(ctx->jastrow.offload_type == OFFLOAD_OPENMP) {
|
||||
#ifdef HAVE_OPENACC_OFFLOAD
|
||||
if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) {
|
||||
qmckl_exit_code rc =
|
||||
qmckl_compute_factor_een_deriv_e_omp_offload(context,
|
||||
qmckl_compute_factor_een_deriv_e_acc_offload(context,
|
||||
ctx->electron.walk_num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
@ -6157,8 +6330,11 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
|
||||
ctx->jastrow.een_rescaled_n_deriv_e,
|
||||
ctx->jastrow.factor_een_deriv_e);
|
||||
default_compute = false;
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
}
|
||||
#endif
|
||||
#endif
|
||||
|
||||
if(default_compute) {
|
||||
qmckl_exit_code rc =
|
||||
@ -6175,10 +6351,9 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
|
||||
ctx->jastrow.een_rescaled_n,
|
||||
ctx->jastrow.een_rescaled_n_deriv_e,
|
||||
ctx->jastrow.factor_een_deriv_e);
|
||||
}
|
||||
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
if (rc != QMCKL_SUCCESS) {
|
||||
return rc;
|
||||
}
|
||||
}
|
||||
|
||||
ctx->jastrow.factor_een_deriv_e_date = ctx->date;
|
||||
@ -6577,14 +6752,14 @@ end function qmckl_compute_factor_een_deriv_e_f
|
||||
end function qmckl_compute_factor_een_deriv_e
|
||||
#+end_src
|
||||
|
||||
*** Compute (OpenMP offload)...
|
||||
*** Compute (OpenACC offload)
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_compute_factor_een_deriv_e
|
||||
:CRetType: qmckl_exit_code
|
||||
:FRetType: qmckl_exit_code
|
||||
:END:
|
||||
|
||||
#+NAME: qmckl_factor_een_deriv_e_omp_offload_args
|
||||
#+NAME: qmckl_factor_een_deriv_e_acc_offload_args
|
||||
| Variable | Type | In/Out | Description |
|
||||
|--------------------------+---------------------------------------------------------------------+--------+------------------------------------------------|
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
@ -6603,9 +6778,8 @@ end function qmckl_compute_factor_een_deriv_e_f
|
||||
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
#ifdef HAVE_OPENMP_OFFLOAD
|
||||
! TODO Add some offload statements
|
||||
integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
|
||||
#ifdef HAVE_OPENACC_OFFLOAD
|
||||
integer function qmckl_compute_factor_een_deriv_e_acc_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
|
||||
cord_vect_full, lkpm_combined_index, &
|
||||
tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) &
|
||||
result(info)
|
||||
@ -6653,8 +6827,8 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu
|
||||
|
||||
factor_een_deriv_e = 0.0d0
|
||||
|
||||
!$acc parallel
|
||||
do nw =1, walk_num
|
||||
!$omp target
|
||||
do n = 1, dim_cord_vect
|
||||
l = lkpm_combined_index(n, 1)
|
||||
k = lkpm_combined_index(n, 2)
|
||||
@ -6665,6 +6839,7 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu
|
||||
cn = cord_vect_full(a, n)
|
||||
if(cn == 0.d0) cycle
|
||||
|
||||
!$acc loop collapse(2)
|
||||
do ii = 1, 4
|
||||
do j = 1, elec_num
|
||||
factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (&
|
||||
@ -6677,6 +6852,8 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu
|
||||
end do
|
||||
|
||||
cn = cn + cn
|
||||
|
||||
!$acc loop
|
||||
do j = 1, elec_num
|
||||
factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) + (&
|
||||
(dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw) + &
|
||||
@ -6689,19 +6866,18 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
!$omp end target
|
||||
end do
|
||||
|
||||
end function qmckl_compute_factor_een_deriv_e_omp_offload_f
|
||||
!$acc end parallel
|
||||
end function qmckl_compute_factor_een_deriv_e_acc_offload_f
|
||||
#endif
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src c :tangle (eval h_func) :comments org
|
||||
#ifdef HAVE_OPENMP_OFFLOAD
|
||||
qmckl_exit_code qmckl_compute_factor_een_deriv_e_omp_offload (
|
||||
#ifdef HAVE_OPENACC_OFFLOAD
|
||||
qmckl_exit_code qmckl_compute_factor_een_deriv_e_acc_offload (
|
||||
const qmckl_context context,
|
||||
const int64_t walk_num,
|
||||
const int64_t elec_num,
|
||||
@ -6718,12 +6894,12 @@ end function qmckl_compute_factor_een_deriv_e_omp_offload_f
|
||||
#endif
|
||||
#+end_src
|
||||
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
#+CALL: generate_c_interface(table=qmckl_factor_een_deriv_e_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
#ifdef HAVE_OPENMP_OFFLOAD
|
||||
integer(c_int32_t) function qmckl_compute_factor_een_deriv_e_omp_offload &
|
||||
#ifdef HAVE_OPENACC_OFFLOAD
|
||||
integer(c_int32_t) function qmckl_compute_factor_een_deriv_e_acc_offload &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
@ -6756,8 +6932,8 @@ end function qmckl_compute_factor_een_deriv_e_omp_offload_f
|
||||
real (c_double ) , intent(in) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
|
||||
real (c_double ) , intent(out) :: factor_een_deriv_e(elec_num,4,walk_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_omp_offload_f
|
||||
info = qmckl_compute_factor_een_deriv_e_omp_offload_f &
|
||||
integer(c_int32_t), external :: qmckl_compute_factor_een_deriv_e_acc_offload_f
|
||||
info = qmckl_compute_factor_een_deriv_e_acc_offload_f &
|
||||
(context, &
|
||||
walk_num, &
|
||||
elec_num, &
|
||||
@ -6772,7 +6948,7 @@ end function qmckl_compute_factor_een_deriv_e_omp_offload_f
|
||||
een_rescaled_n_deriv_e, &
|
||||
factor_een_deriv_e)
|
||||
|
||||
end function qmckl_compute_factor_een_deriv_e_omp_offload
|
||||
end function qmckl_compute_factor_een_deriv_e_acc_offload
|
||||
#endif
|
||||
#+end_src
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user