mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-08-16 18:38:28 +02:00
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
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# Enable GPU offloading
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# OpenMP offloading
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AC_ARG_ENABLE(openmp-offload, [AS_HELP_STRING([--openmp-offload],[Use OpenMP-offloaded functions])], HAVE_OPENMP_OFFLOAD=$enableval, HAVE_OPENMP_OFFLOAD=no)
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AS_IF([test "$HAVE_OPENMP_OFFLOAD" = "yes"], [
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AC_DEFINE([HAVE_OPENMP_OFFLOAD], [1], [If defined, activate OpenMP-offloaded routines])
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# OpenACC offloading
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AC_ARG_ENABLE(openacc-offload, [AS_HELP_STRING([--openacc-offload],[Use OpenACC-offloaded functions])], HAVE_OPENACC_OFFLOAD=$enableval, HAVE_OPENACC_OFFLOAD=no)
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AS_IF([test "$HAVE_OPENACC_OFFLOAD" = "yes"], [
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AC_DEFINE([HAVE_OPENACC_OFFLOAD], [1], [If defined, activate OpenACC-offloaded routines])
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CFLAGS="$OFFLOAD_FLAGS $OFFLOAD_CFLAGS $CFLAGS"
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FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENMP_OFFLOAD $FCFLAGS"
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FCFLAGS="$OFFLOAD_FLAGS $OFFLOAD_FCFLAGS -DHAVE_OPENACC_OFFLOAD $FCFLAGS"
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])
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AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
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@ -374,7 +374,7 @@ LDFLAGS:........: ${LDFLAGS}
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LIBS............: ${LIBS}
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USE CHAMELEON...: ${with_chameleon}
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HPC version.....: ${HAVE_HPC}
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OpenMP offload .: ${HAVE_OPENMP_OFFLOAD}
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OpenACC offload : ${HAVE_OPENACC_OFFLOAD}
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Package features:
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${ARGS}
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@ -330,7 +330,7 @@ kappa_inv = 1.0/kappa
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#+begin_src c :comments org :tangle (eval h_type)
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typedef enum qmckl_jastrow_offload_type{
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OFFLOAD_NONE,
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OFFLOAD_OPENMP
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OFFLOAD_OPENACC
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} qmckl_jastrow_offload_type;
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#+end_src
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@ -4851,7 +4851,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = (ctx->jastrow.cord_num) * (ctx->jastrow.cord_num + 1)
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* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double);
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,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walk_num * sizeof(double);
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double* dtmp_c = (double*) qmckl_malloc(context, mem_info);
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if (dtmp_c == NULL) {
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@ -4863,8 +4863,13 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
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ctx->jastrow.dtmp_c = dtmp_c;
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}
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qmckl_exit_code rc =
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qmckl_compute_dtmp_c(context,
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/* Choose the correct compute function (depending on offload type) */
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bool default_compute = true;
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#ifdef HAVE_OPENACC_OFFLOAD
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if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) {
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qmckl_exit_code rc =
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qmckl_compute_dtmp_c_acc_offload(context,
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ctx->jastrow.cord_num,
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ctx->electron.num,
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ctx->nucleus.num,
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@ -4872,8 +4877,26 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
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ctx->jastrow.een_rescaled_e_deriv_e,
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ctx->jastrow.een_rescaled_n,
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ctx->jastrow.dtmp_c);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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default_compute = false;
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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}
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#endif
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if(default_compute) {
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qmckl_exit_code rc =
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qmckl_compute_dtmp_c(context,
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ctx->jastrow.cord_num,
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ctx->electron.num,
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ctx->nucleus.num,
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ctx->electron.walk_num,
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ctx->jastrow.een_rescaled_e_deriv_e,
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ctx->jastrow.een_rescaled_n,
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ctx->jastrow.dtmp_c);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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}
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ctx->jastrow.dtmp_c_date = ctx->date;
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@ -5439,6 +5462,156 @@ end function qmckl_compute_dtmp_c_f
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end function qmckl_compute_dtmp_c
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#+end_src
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*** Compute dtmp_c (OpenACC offload)
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:PROPERTIES:
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:Name: qmckl_compute_dtmp_c_acc_offload
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_factor_dtmp_c_acc_offload_args
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| Variable | Type | In/Out | Description |
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|--------------------------+------------------------------------------------------------------+--------+-----------------------------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~cord_num~ | ~int64_t~ | in | Order of polynomials |
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| ~elec_num~ | ~int64_t~ | in | Number of electrons |
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| ~nucl_num~ | ~int64_t~ | in | Number of nucleii |
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| ~walk_num~ | ~int64_t~ | in | Number of walkers |
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| ~een_rescaled_e_deriv_e~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-electron rescaled factor derivatives |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_dtmp_c_acc_offload_f(context, cord_num, elec_num, nucl_num, &
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walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: cord_num
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integer*8 , intent(in) :: elec_num
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integer*8 , intent(in) :: nucl_num
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num)
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double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
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double precision , intent(out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
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double precision :: x, tmp
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integer*8 :: i, j, jj, k2, a, l, kk, p, lmax, nw, ii
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character :: TransA, TransB
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double precision :: alpha, beta
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integer*8 :: M, N, K, LDA, LDB, LDC
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TransA = 'N'
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TransB = 'N'
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alpha = 1.0d0
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beta = 0.0d0
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (cord_num <= 0) then
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info = QMCKL_INVALID_ARG_2
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return
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endif
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if (elec_num <= 0) then
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info = QMCKL_INVALID_ARG_3
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return
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endif
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if (nucl_num <= 0) then
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info = QMCKL_INVALID_ARG_4
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return
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endif
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M = 4*elec_num
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N = nucl_num*(cord_num + 1)
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K = elec_num
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LDA = 4*size(een_rescaled_e_deriv_e,1)
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LDB = size(een_rescaled_n,1)
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LDC = 4*size(dtmp_c,1)
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do nw=1, walk_num
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do i=0, cord_num-1
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! Single DGEMM
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do j=0,cord_num
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do jj=1,nucl_num
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do k2=1,4
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do kk=1,elec_num
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tmp = 0.0
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do l=1,K
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tmp = tmp + &
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een_rescaled_e_deriv_e(kk, k2, l, i, nw) * een_rescaled_n(l, jj, j, nw)
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enddo
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! affect tmp
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dtmp_c(kk, k2, jj, j, i, nw ) = tmp
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enddo
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enddo
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enddo
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enddo
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!info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
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! een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, &
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! een_rescaled_n(1,1,0,nw),LDB*1_8, &
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! beta, &
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! dtmp_c(1,1,1,0,i,nw),LDC)
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end do
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end do
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end function qmckl_compute_dtmp_c_acc_offload_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_dtmp_c_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_dtmp_c_acc_offload (
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const qmckl_context context,
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const int64_t cord_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t walk_num,
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const double* een_rescaled_e_deriv_e,
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const double* een_rescaled_n,
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double* const dtmp_c );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_dtmp_c_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_dtmp_c_acc_offload &
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(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: cord_num
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integer (c_int64_t) , intent(in) , value :: elec_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) , value :: walk_num
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real (c_double ) , intent(in) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
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real (c_double ) , intent(out) :: dtmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num)
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integer(c_int32_t), external :: qmckl_compute_dtmp_c_f
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info = qmckl_compute_dtmp_c_f &
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(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c)
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end function qmckl_compute_dtmp_c_acc_offload
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#+end_src
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*** Test
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#+name: helper_funcs
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@ -6140,10 +6313,10 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
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/* Choose the correct compute function (depending on offload type) */
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bool default_compute = true;
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#ifdef HAVE_OPENMP_OFFLOAD
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if(ctx->jastrow.offload_type == OFFLOAD_OPENMP) {
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#ifdef HAVE_OPENACC_OFFLOAD
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if(ctx->jastrow.offload_type == OFFLOAD_OPENACC) {
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qmckl_exit_code rc =
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qmckl_compute_factor_een_deriv_e_omp_offload(context,
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qmckl_compute_factor_een_deriv_e_acc_offload(context,
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ctx->electron.walk_num,
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ctx->electron.num,
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ctx->nucleus.num,
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@ -6157,8 +6330,11 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
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ctx->jastrow.een_rescaled_n_deriv_e,
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ctx->jastrow.factor_een_deriv_e);
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default_compute = false;
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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}
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#endif
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#endif
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if(default_compute) {
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qmckl_exit_code rc =
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@ -6175,10 +6351,9 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
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ctx->jastrow.een_rescaled_n,
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ctx->jastrow.een_rescaled_n_deriv_e,
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ctx->jastrow.factor_een_deriv_e);
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}
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if (rc != QMCKL_SUCCESS) {
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return rc;
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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}
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ctx->jastrow.factor_een_deriv_e_date = ctx->date;
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@ -6577,14 +6752,14 @@ end function qmckl_compute_factor_een_deriv_e_f
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end function qmckl_compute_factor_een_deriv_e
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#+end_src
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*** Compute (OpenMP offload)...
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*** Compute (OpenACC offload)
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:PROPERTIES:
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:Name: qmckl_compute_factor_een_deriv_e
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_factor_een_deriv_e_omp_offload_args
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#+NAME: qmckl_factor_een_deriv_e_acc_offload_args
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| Variable | Type | In/Out | Description |
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|--------------------------+---------------------------------------------------------------------+--------+------------------------------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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@ -6603,9 +6778,8 @@ end function qmckl_compute_factor_een_deriv_e_f
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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#ifdef HAVE_OPENMP_OFFLOAD
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! TODO Add some offload statements
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integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
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#ifdef HAVE_OPENACC_OFFLOAD
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integer function qmckl_compute_factor_een_deriv_e_acc_offload_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
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cord_vect_full, lkpm_combined_index, &
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tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e) &
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result(info)
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@ -6653,8 +6827,8 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu
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factor_een_deriv_e = 0.0d0
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!$acc parallel
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do nw =1, walk_num
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!$omp target
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do n = 1, dim_cord_vect
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l = lkpm_combined_index(n, 1)
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k = lkpm_combined_index(n, 2)
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@ -6665,6 +6839,7 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu
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cn = cord_vect_full(a, n)
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if(cn == 0.d0) cycle
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!$acc loop collapse(2)
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do ii = 1, 4
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do j = 1, elec_num
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factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (&
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@ -6677,6 +6852,8 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu
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end do
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cn = cn + cn
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!$acc loop
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do j = 1, elec_num
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factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) + (&
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(dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw) + &
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@ -6689,19 +6866,18 @@ integer function qmckl_compute_factor_een_deriv_e_omp_offload_f(context, walk_nu
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end do
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end do
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end do
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!$omp end target
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end do
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end function qmckl_compute_factor_een_deriv_e_omp_offload_f
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!$acc end parallel
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end function qmckl_compute_factor_een_deriv_e_acc_offload_f
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#endif
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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_omp_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_header(table=qmckl_factor_een_deriv_e_acc_offload_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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#ifdef HAVE_OPENMP_OFFLOAD
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qmckl_exit_code qmckl_compute_factor_een_deriv_e_omp_offload (
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#ifdef HAVE_OPENACC_OFFLOAD
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qmckl_exit_code qmckl_compute_factor_een_deriv_e_acc_offload (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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@ -6718,12 +6894,12 @@ end function qmckl_compute_factor_een_deriv_e_omp_offload_f
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#endif
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#+end_src
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#+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