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https://github.com/TREX-CoE/qmckl.git
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Implement computation of tmp_c and dtmp_c in OpenACC
These 2 kernels seem to give good speedup compared to the CPU BLAS versions. However, the current GPU implementation of factor_een_deriv seems to be slightly slower (on the tested machine). TODO: - Try to improve factor_een_deriv GPU implem - Try out a cuBLAS implementation of tmp_c and dtmp_c
This commit is contained in:
Aurélien Delval
parent
99306473a4
commit
9428eaa19e
@ -4809,19 +4809,41 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context)
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}
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ctx->jastrow.tmp_c = tmp_c;
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}
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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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qmckl_exit_code rc =
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qmckl_compute_tmp_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,
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ctx->jastrow.een_rescaled_n,
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ctx->jastrow.tmp_c);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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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_tmp_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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ctx->electron.walk_num,
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ctx->jastrow.een_rescaled_e,
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ctx->jastrow.een_rescaled_n,
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ctx->jastrow.tmp_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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#endif
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if(default_compute) {
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qmckl_exit_code rc =
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qmckl_compute_tmp_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,
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ctx->jastrow.een_rescaled_n,
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ctx->jastrow.tmp_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.tmp_c_date = ctx->date;
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}
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@ -5332,6 +5354,134 @@ end function qmckl_compute_tmp_c_f
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end function qmckl_compute_tmp_c
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#+end_src
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*** Compute tmp_c (OpenACC offload)
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:PROPERTIES:
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:Name: qmckl_compute_tmp_c
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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_tmp_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~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor |
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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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| ~tmp_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_tmp_c_acc_offload_f(context, cord_num, elec_num, nucl_num, &
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walk_num, een_rescaled_e, een_rescaled_n, tmp_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(elec_num, 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) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
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double precision :: tmp
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integer*8 :: i, j, jj, k, l, p, lmax, nw
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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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!$acc parallel
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!$acc loop independent gang worker vector collapse(5)
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do nw=1, walk_num
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do i=0, cord_num-1
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do j=0,cord_num
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do jj=1,nucl_num
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do k=1,elec_num
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tmp = 0.0
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do l=1,elec_num
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tmp = tmp + &
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een_rescaled_e(k, l, i, nw) * een_rescaled_n(l, jj, j, nw)
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end do
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tmp_c(k, jj, j, i, nw) = tmp
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end do
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end do
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end do
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end do
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end do
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!$acc end parallel
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end function qmckl_compute_tmp_c_acc_offload_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_tmp_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_tmp_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,
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const double* een_rescaled_n,
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double* const tmp_c );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_tmp_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_tmp_c_acc_offload &
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(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_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(elec_num,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) :: tmp_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_tmp_c_acc_offload_f
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info = qmckl_compute_tmp_c_acc_offload_f &
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(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c)
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end function qmckl_compute_tmp_c_acc_offload
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#+end_src
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*** Compute dtmp_c
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:PROPERTIES:
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@ -5495,19 +5645,10 @@ integer function qmckl_compute_dtmp_c_acc_offload_f(context, cord_num, elec_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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double precision :: tmp
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integer*8 :: nw, i, j, jj, k, kk, l
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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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@ -5528,44 +5669,32 @@ integer function qmckl_compute_dtmp_c_acc_offload_f(context, cord_num, elec_num,
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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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!$acc parallel
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!$acc loop independent gang worker vector collapse(6)
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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 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 k=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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do l=1,elec_num
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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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een_rescaled_e_deriv_e(kk, k, l, i, nw) * een_rescaled_n(l, jj, j, nw)
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end do
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dtmp_c(kk, k, 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 do
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end do
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end do
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end do
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!$acc end parallel
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end function qmckl_compute_dtmp_c_acc_offload_f
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#+end_src
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@ -5605,8 +5734,8 @@ end function qmckl_compute_dtmp_c_acc_offload_f
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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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integer(c_int32_t), external :: qmckl_compute_dtmp_c_acc_offload_f
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info = qmckl_compute_dtmp_c_acc_offload_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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@ -6316,7 +6445,11 @@ qmckl_exit_code qmckl_provide_factor_een_deriv_e(qmckl_context context)
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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_acc_offload(context,
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// CPU version
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qmckl_compute_factor_een_deriv_e(context,
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// GPU version : No speedup on this kernel yet
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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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