From b6b0ed5d22a9af6c6c2b27e47f6c8a154587bd7d Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Thu, 1 Aug 2024 10:05:47 +0200 Subject: [PATCH] WORKING ON DEBUG CUDA-INTEG --- .../local/non_h_ints_mu/total_tc_int.irp.f | 2 +- plugins/local/tc_int/LIB | 1 + plugins/local/tc_int/compute_tc_int.irp.f | 72 +-- plugins/local/tc_int/compute_tc_int_gpu.irp.f | 237 ++++++++-- plugins/local/tc_int/deb_tc_int_cuda.irp.f | 446 ++++++++++++++++++ plugins/local/tc_int/gpu.c | 2 - plugins/local/tc_int/gpu_module.F90 | 113 ++++- plugins/local/tc_int/write_tc_int_cuda.irp.f | 194 ++++++++ 8 files changed, 959 insertions(+), 108 deletions(-) create mode 100644 plugins/local/tc_int/LIB create mode 100644 plugins/local/tc_int/deb_tc_int_cuda.irp.f delete mode 100644 plugins/local/tc_int/gpu.c create mode 100644 plugins/local/tc_int/write_tc_int_cuda.irp.f diff --git a/plugins/local/non_h_ints_mu/total_tc_int.irp.f b/plugins/local/non_h_ints_mu/total_tc_int.irp.f index fb09168e..634d7e87 100644 --- a/plugins/local/non_h_ints_mu/total_tc_int.irp.f +++ b/plugins/local/non_h_ints_mu/total_tc_int.irp.f @@ -118,7 +118,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n !$OMP END PARALLEL call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & , int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & - , 0.d0, ao_two_e_tc_tot, ao_num*ao_num) + , 0.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num) deallocate(c_mat) endif diff --git a/plugins/local/tc_int/LIB b/plugins/local/tc_int/LIB new file mode 100644 index 00000000..c41ceb9d --- /dev/null +++ b/plugins/local/tc_int/LIB @@ -0,0 +1 @@ +-ltc_int_cu diff --git a/plugins/local/tc_int/compute_tc_int.irp.f b/plugins/local/tc_int/compute_tc_int.irp.f index 92c90d03..35034454 100644 --- a/plugins/local/tc_int/compute_tc_int.irp.f +++ b/plugins/local/tc_int/compute_tc_int.irp.f @@ -2,7 +2,7 @@ ! --- subroutine provide_int2_grad1_u12_ao() - use gpu + BEGIN_DOC ! ! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2) @@ -35,8 +35,8 @@ subroutine provide_int2_grad1_u12_ao() double precision :: weight1, ao_k_r, ao_i_r double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq double precision :: time0, time1, time2, tc1, tc2, tc - type(gpu_double4) :: int2_grad1_u12_ao - type(gpu_double3) :: tmp_grad1_u12, tmp_grad1_u12p, tmp + double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:) + double precision, allocatable :: tmp_grad1_u12(:,:,:), tmp(:,:,:) double precision, allocatable :: c_mat(:,:,:), tc_int_2e_ao(:,:,:,:) double precision, external :: get_ao_two_e_integral @@ -52,7 +52,6 @@ subroutine provide_int2_grad1_u12_ao() call total_memory(mem) mem = max(1.d0, qp_max_mem - mem) - mem = 6 n_double = mem * 1.d8 n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid)) n_rest = int(mod(n_points_final_grid, n_blocks)) @@ -66,9 +65,9 @@ subroutine provide_int2_grad1_u12_ao() ! --- ! --- - call gpu_allocate(int2_grad1_u12_ao, ao_num,ao_num,n_points_final_grid,4) + allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4)) - call gpu_allocate(tmp,n_points_extra_final_grid,ao_num,ao_num) + allocate(tmp(n_points_extra_final_grid,ao_num,ao_num)) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (j, i, jpoint) & @@ -77,23 +76,17 @@ subroutine provide_int2_grad1_u12_ao() do j = 1, ao_num do i = 1, ao_num do jpoint = 1, n_points_extra_final_grid - tmp%f(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j) + tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL - call gpu_allocate(tmp_grad1_u12,n_points_extra_final_grid,n_blocks,4) - call gpu_allocate(tmp_grad1_u12p,n_points_extra_final_grid,n_blocks,4) + allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,4)) tc = 0.d0 - type(gpu_stream) :: stream(4) - do i=1,4 - call gpu_stream_create(stream(i)) - enddo - do i_pass = 1, n_pass ii = (i_pass-1)*n_blocks + 1 @@ -102,25 +95,22 @@ subroutine provide_int2_grad1_u12_ao() !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i_blocks, ipoint) & - !$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12) + !$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, tmp_grad1_u12) !$OMP DO do i_blocks = 1, n_blocks ipoint = ii - 1 + i_blocks ! r1 - call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12%f(1,i_blocks,1), tmp_grad1_u12%f(1,i_blocks,2), & - tmp_grad1_u12%f(1,i_blocks,3), tmp_grad1_u12%f(1,i_blocks,4)) + call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), & + tmp_grad1_u12(1,i_blocks,3), tmp_grad1_u12(1,i_blocks,4)) enddo !$OMP END DO !$OMP END PARALLEL call wall_time(tc2) tc = tc + tc2 - tc1 - call gpu_synchronize() - call gpu_copy(tmp_grad1_u12,tmp_grad1_u12p) do m = 1, 4 - call gpu_set_stream(blas_handle, stream(m)) - call gpu_dgemm(blas_handle, "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 & - , tmp%f(1,1,1), n_points_extra_final_grid, tmp_grad1_u12p%f(1,1,m), n_points_extra_final_grid & - , 0.d0, int2_grad1_u12_ao%f(1,1,ii,m), ao_num*ao_num) + call dgemm("T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 & + , tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid & + , 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num) enddo enddo @@ -132,12 +122,12 @@ subroutine provide_int2_grad1_u12_ao() !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i_rest, ipoint) & - !$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12) + !$OMP SHARED (n_rest, n_points_extra_final_grid, ii, tmp_grad1_u12) !$OMP DO do i_rest = 1, n_rest ipoint = ii - 1 + i_rest ! r1 - call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12%f(1,i_rest,1), tmp_grad1_u12%f(1,i_rest,2), & - tmp_grad1_u12%f(1,i_rest,3), tmp_grad1_u12%f(1,i_rest,4)) + call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), & + tmp_grad1_u12(1,i_rest,3), tmp_grad1_u12(1,i_rest,4)) enddo !$OMP END DO !$OMP END PARALLEL @@ -145,23 +135,15 @@ subroutine provide_int2_grad1_u12_ao() tc = tc + tc2 - tc1 do m = 1, 4 - call gpu_set_stream(blas_handle, stream(m)) - call gpu_dgemm(blas_handle, "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 & - , tmp%f(1,1,1), n_points_extra_final_grid, tmp_grad1_u12%f(1,1,m), n_points_extra_final_grid & - , 0.d0, int2_grad1_u12_ao%f(1,1,ii,m), ao_num*ao_num) + call dgemm("T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 & + , tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid & + , 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num) enddo endif - call gpu_synchronize() - call gpu_deallocate(tmp_grad1_u12) - call gpu_deallocate(tmp_grad1_u12p) + deallocate(tmp_grad1_u12) - do i=1,4 - call gpu_stream_destroy(stream(i)) - enddo - - - call gpu_deallocate(tmp) + deallocate(tmp) call wall_time(time1) @@ -169,8 +151,6 @@ subroutine provide_int2_grad1_u12_ao() print*, ' wall time Jastrow derivatives (min) = ', tc / 60.d0 call print_memory_usage() -!TODO -stop ! --- ! --- ! --- @@ -196,7 +176,7 @@ stop !$OMP END DO !$OMP END PARALLEL call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & - , int2_grad1_u12_ao%f(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & + , int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & , 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num) deallocate(c_mat) @@ -232,7 +212,7 @@ stop !$OMP END PARALLEL call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 & - , int2_grad1_u12_ao%f(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & + , int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & , 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num) enddo deallocate(c_mat) @@ -281,9 +261,10 @@ stop print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao' open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write") - call ezfio_set_work_empty(.False.) - write(11) int2_grad1_u12_ao%f(:,:,:,1:3) + call ezfio_set_work_empty(.False.) + write(11) int2_grad1_u12_ao(:,:,:,1:3) close(11) + deallocate(int2_grad1_u12_ao) print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot' open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write") @@ -295,7 +276,6 @@ stop ! ---- - call gpu_deallocate(int2_grad1_u12_ao) deallocate(tc_int_2e_ao) call wall_time(time2) diff --git a/plugins/local/tc_int/compute_tc_int_gpu.irp.f b/plugins/local/tc_int/compute_tc_int_gpu.irp.f index 146574a6..5db07dd6 100644 --- a/plugins/local/tc_int/compute_tc_int_gpu.irp.f +++ b/plugins/local/tc_int/compute_tc_int_gpu.irp.f @@ -3,24 +3,24 @@ subroutine provide_int2_grad1_u12_ao_gpu() - use gpu_module + use gpu BEGIN_DOC ! - ! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2) - ! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2) - ! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2) - ! int2_grad1_u12_ao(i,j,ipoint,4) = \int dr2 [-(1/2) [\grad1 u(r1,r2)]^2] \chi_i(r2) \chi_j(r2) + ! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2) + ! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2) + ! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2) + ! int2_grad1_u12_ao(i,j,ipoint,4) = \int dr2 [-(1/2) [\grad1 u(r1,r2)]^2] \chi_i(r2) \chi_j(r2) ! ! - ! tc_int_2e_ao(k,i,l,j) = (ki|V^TC(r_12)|lj) - ! = where V^TC(r_12) is the total TC operator + ! tc_int_2e_ao(k,i,l,j) = (ki|V^TC(r_12)|lj) + ! = where V^TC(r_12) is the total TC operator ! = tc_grad_and_lapl_ao(k,i,l,j) + tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j) ! where: ! ! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij > - ! = -1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2) - ! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 (-1) \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2) + ! = -1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2) + ! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 (-1) \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2) ! ! tc_grad_square_ao(k,i,l,j) = -1/2 ! @@ -37,8 +37,9 @@ subroutine provide_int2_grad1_u12_ao_gpu() double precision :: weight1, ao_k_r, ao_i_r double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq double precision :: time0, time1, time2, tc1, tc2, tc - double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:), tc_int_2e_ao(:,:,:,:) - double precision, allocatable :: tmp(:,:,:), c_mat(:,:,:), tmp_grad1_u12(:,:,:) + type(gpu_double4) :: int2_grad1_u12_ao + type(gpu_double3) :: tmp_grad1_u12, tmp_grad1_u12p, tmp + double precision, allocatable :: c_mat(:,:,:), tc_int_2e_ao(:,:,:,:) double precision, external :: get_ao_two_e_integral @@ -48,11 +49,12 @@ subroutine provide_int2_grad1_u12_ao_gpu() - print*, ' start provide_int2_grad1_u12_ao_gpu ...' + print*, ' start provide_int2_grad1_u12_ao ...' call wall_time(time0) call total_memory(mem) mem = max(1.d0, qp_max_mem - mem) + mem = 6 n_double = mem * 1.d8 n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid)) n_rest = int(mod(n_points_final_grid, n_blocks)) @@ -62,41 +64,198 @@ subroutine provide_int2_grad1_u12_ao_gpu() call write_int(6, n_blocks, 'Size of the blocks') call write_int(6, n_rest, 'Size of the last block') + ! --- + ! --- ! --- - allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4)) - allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num)) + call gpu_allocate(int2_grad1_u12_ao, ao_num,ao_num,n_points_final_grid,4) - double precision, allocatable :: aos_data1(:,:,:) - double precision, allocatable :: aos_data2(:,:,:) - allocate(aos_data1(n_points_final_grid,ao_num,4)) - allocate(aos_data2(n_points_extra_final_grid,ao_num,4)) - - do k = 1, ao_num - do ipoint = 1, n_points_final_grid - aos_data1(ipoint,k,1) = aos_in_r_array(i,ipoint) - aos_data1(ipoint,k,2) = aos_grad_in_r_array(i,ipoint,1) - aos_data1(ipoint,k,3) = aos_grad_in_r_array(i,ipoint,2) - aos_data1(ipoint,k,4) = aos_grad_in_r_array(i,ipoint,3) + call gpu_allocate(tmp,n_points_extra_final_grid,ao_num,ao_num) + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (j, i, jpoint) & + !$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp) + !$OMP DO SCHEDULE (static) + do j = 1, ao_num + do i = 1, ao_num + do jpoint = 1, n_points_extra_final_grid + tmp%f(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j) + enddo enddo + enddo + !$OMP END DO + !$OMP END PARALLEL - do ipoint = 1, n_points_extra_final_grid - aos_data1(ipoint,k,1) = aos_in_r_array_extra(i,ipoint) - aos_data1(ipoint,k,2) = aos_grad_in_r_array_extra(i,ipoint,1) - aos_data1(ipoint,k,3) = aos_grad_in_r_array_extra(i,ipoint,2) - aos_data1(ipoint,k,4) = aos_grad_in_r_array_extra(i,ipoint,3) + call gpu_allocate(tmp_grad1_u12,n_points_extra_final_grid,n_blocks,4) + call gpu_allocate(tmp_grad1_u12p,n_points_extra_final_grid,n_blocks,4) + + tc = 0.d0 + + type(gpu_stream) :: stream(4) + do i=1,4 + call gpu_stream_create(stream(i)) + enddo + + do i_pass = 1, n_pass + ii = (i_pass-1)*n_blocks + 1 + + call wall_time(tc1) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i_blocks, ipoint) & + !$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12) + !$OMP DO + do i_blocks = 1, n_blocks + ipoint = ii - 1 + i_blocks ! r1 + call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12%f(1,i_blocks,1), tmp_grad1_u12%f(1,i_blocks,2), & + tmp_grad1_u12%f(1,i_blocks,3), tmp_grad1_u12%f(1,i_blocks,4)) + enddo + !$OMP END DO + !$OMP END PARALLEL + call wall_time(tc2) + tc = tc + tc2 - tc1 + + call gpu_synchronize() + call gpu_copy(tmp_grad1_u12,tmp_grad1_u12p) + do m = 1, 4 + call gpu_set_stream(blas_handle, stream(m)) + call gpu_dgemm(blas_handle, "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 & + , tmp%f(1,1,1), n_points_extra_final_grid, tmp_grad1_u12p%f(1,1,m), n_points_extra_final_grid & + , 0.d0, int2_grad1_u12_ao%f(1,1,ii,m), ao_num*ao_num) enddo enddo - call tc_int_bh(n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, & - jBH_size, jBH_m, jBH_n, jBH_o, jBH_c, & - final_grid_points, final_grid_points_extra, nucl_coord, & - final_weight_at_r_vector, final_weight_at_r_vector_extra, & - aos_data1, aos_data2, int2_grad1_u12_ao, tc_int_2e_ao) + if(n_rest .gt. 0) then + + ii = n_pass*n_blocks + 1 + + call wall_time(tc1) + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i_rest, ipoint) & + !$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12) + !$OMP DO + do i_rest = 1, n_rest + ipoint = ii - 1 + i_rest ! r1 + call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12%f(1,i_rest,1), tmp_grad1_u12%f(1,i_rest,2), & + tmp_grad1_u12%f(1,i_rest,3), tmp_grad1_u12%f(1,i_rest,4)) + enddo + !$OMP END DO + !$OMP END PARALLEL + call wall_time(tc2) + tc = tc + tc2 - tc1 + + do m = 1, 4 + call gpu_set_stream(blas_handle, stream(m)) + call gpu_dgemm(blas_handle, "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 & + , tmp%f(1,1,1), n_points_extra_final_grid, tmp_grad1_u12%f(1,1,m), n_points_extra_final_grid & + , 0.d0, int2_grad1_u12_ao%f(1,1,ii,m), ao_num*ao_num) + enddo + + endif + call gpu_synchronize() + call gpu_deallocate(tmp_grad1_u12) + call gpu_deallocate(tmp_grad1_u12p) + + do i=1,4 + call gpu_stream_destroy(stream(i)) + enddo + + + call gpu_deallocate(tmp) + + + call wall_time(time1) + print*, ' wall time for int2_grad1_u12_ao (min) = ', (time1-time0) / 60.d0 + print*, ' wall time Jastrow derivatives (min) = ', tc / 60.d0 + call print_memory_usage() + +!TODO +stop + ! --- + ! --- + ! --- + + + allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num)) + + call wall_time(time1) + + allocate(c_mat(n_points_final_grid,ao_num,ao_num)) + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, k, ipoint) & + !$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector) + !$OMP DO SCHEDULE (static) + do i = 1, ao_num + do k = 1, ao_num + do ipoint = 1, n_points_final_grid + c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & + , int2_grad1_u12_ao%f(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & + , 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num) + deallocate(c_mat) + + call wall_time(time2) + print*, ' wall time of Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0 + call print_memory_usage() ! --- - call wall_time(time1) + call wall_time(time1) + + allocate(c_mat(n_points_final_grid,ao_num,ao_num)) + do m = 1, 3 + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) & + !$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, & + !$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m) + !$OMP DO SCHEDULE (static) + do i = 1, ao_num + do k = 1, ao_num + do ipoint = 1, n_points_final_grid + + weight1 = 0.5d0 * final_weight_at_r_vector(ipoint) + ao_i_r = aos_in_r_array_transp(ipoint,i) + ao_k_r = aos_in_r_array_transp(ipoint,k) + + c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m)) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 & + , int2_grad1_u12_ao%f(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & + , 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num) + enddo + deallocate(c_mat) + + call wall_time(time2) + print*, ' wall time of non-Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0 + call print_memory_usage() + + ! --- + + call wall_time(time1) + + call sum_A_At(tc_int_2e_ao(1,1,1,1), ao_num*ao_num) + + call wall_time(time2) + print*, ' lower- and upper-triangle of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0 + call print_memory_usage() + + ! --- + + call wall_time(time1) PROVIDE ao_integrals_map !$OMP PARALLEL DEFAULT(NONE) & @@ -107,7 +266,7 @@ subroutine provide_int2_grad1_u12_ao_gpu() do l = 1, ao_num do i = 1, ao_num do k = 1, ao_num - ! < 1:i, 2:j | 1:k, 2:l > + ! < 1:i, 2:j | 1:k, 2:l > tc_int_2e_ao(k,i,l,j) = tc_int_2e_ao(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map) enddo enddo @@ -125,7 +284,7 @@ subroutine provide_int2_grad1_u12_ao_gpu() print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao' open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write") call ezfio_set_work_empty(.False.) - write(11) int2_grad1_u12_ao(:,:,:,1:3) + write(11) int2_grad1_u12_ao%f(:,:,:,1:3) close(11) print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot' @@ -138,7 +297,7 @@ subroutine provide_int2_grad1_u12_ao_gpu() ! ---- - deallocate(int2_grad1_u12_ao) + call gpu_deallocate(int2_grad1_u12_ao) deallocate(tc_int_2e_ao) call wall_time(time2) diff --git a/plugins/local/tc_int/deb_tc_int_cuda.irp.f b/plugins/local/tc_int/deb_tc_int_cuda.irp.f new file mode 100644 index 00000000..6eb3a8b5 --- /dev/null +++ b/plugins/local/tc_int/deb_tc_int_cuda.irp.f @@ -0,0 +1,446 @@ +! --- + +program write_tc_int_cuda + + implicit none + + print *, ' j2e_type = ', j2e_type + print *, ' j1e_type = ', j1e_type + print *, ' env_type = ', env_type + + my_grid_becke = .True. + PROVIDE tc_grid1_a tc_grid1_r + my_n_pt_r_grid = tc_grid1_r + my_n_pt_a_grid = tc_grid1_a + touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid + + my_extra_grid_becke = .True. + PROVIDE tc_grid2_a tc_grid2_r + my_n_pt_r_extra_grid = tc_grid2_r + my_n_pt_a_extra_grid = tc_grid2_a + touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid + + call write_int(6, my_n_pt_r_grid, 'radial external grid over') + call write_int(6, my_n_pt_a_grid, 'angular external grid over') + + call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over') + call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over') + + call main() + +end + +! --- + +subroutine main() + + implicit none + + !call deb_int_long_range_gpu() + !call deb_int_bh_kernel_gpu() + call deb_int2_grad1_u12_ao_gpu() + + return +end + +! --- + +subroutine deb_int_long_range_gpu() + + use gpu_module + + implicit none + + integer :: i, j, k + integer :: ipoint, jpoint + + integer :: nBlocks, blockSize + + double precision :: acc_thr, err_tot, nrm_tot, err_loc + + double precision :: time0, time1 + double precision :: cuda_time0, cuda_time1 + double precision :: cpu_time0, cpu_time1 + + double precision, allocatable :: aos_data2(:,:,:) + double precision, allocatable :: int_fct_long_range(:,:,:) + double precision, allocatable :: int_fct_long_range_gpu(:,:,:) + + + + call wall_time(time0) + print*, ' start deb_int_long_range_gpu' + + + ! --- + + nBlocks = 256 + blockSize = 32 + + allocate(aos_data2(n_points_extra_final_grid,ao_num,4)) + allocate(int_fct_long_range_gpu(n_points_extra_final_grid,ao_num,ao_num)) + + do k = 1, ao_num + do ipoint = 1, n_points_extra_final_grid + aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint) + aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1) + aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2) + aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3) + enddo + enddo + + ! --- + + call wall_time(cuda_time0) + + call deb_int_long_range(nBlocks, blockSize, & + n_points_extra_final_grid, ao_num, final_weight_at_r_vector_extra, aos_data2, & + int_fct_long_range_gpu) + + call wall_time(cuda_time1) + print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0 + + deallocate(aos_data2) + + ! --- + + allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num)) + + call wall_time(cpu_time0) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (j, i, jpoint) & + !$OMP SHARED (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp) + !$OMP DO SCHEDULE (static) + do j = 1, ao_num + do i = 1, ao_num + do jpoint = 1, n_points_extra_final_grid + int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + call wall_time(cpu_time1) + print*, ' wall time on CPU (min) = ', (cpu_time1-cpu_time0) / 60.d0 + + ! --- + + acc_thr = 1d-12 + err_tot = 0.d0 + nrm_tot = 0.d0 + + do j = 1, ao_num + do i = 1, ao_num + do jpoint = 1, n_points_extra_final_grid + err_loc = dabs(int_fct_long_range(jpoint,i,j) - int_fct_long_range_gpu(jpoint,i,j)) + if(err_loc > acc_thr) then + print*, " error on", jpoint, i, j + print*, " CPU res", int_fct_long_range (jpoint,i,j) + print*, " GPU res", int_fct_long_range_gpu(jpoint,i,j) + stop + endif + err_tot = err_tot + err_loc + nrm_tot = nrm_tot + dabs(int_fct_long_range(jpoint,i,j)) + enddo + enddo + enddo + + print *, ' absolute accuracy (%) =', 100.d0 * err_tot / nrm_tot + + ! --- + + deallocate(int_fct_long_range) + deallocate(int_fct_long_range_gpu) + + call wall_time(time1) + print*, ' wall time for deb_int_long_range_gpu (min) = ', (time1-time0) / 60.d0 + + return +end + +! --- + +subroutine deb_int_bh_kernel_gpu() + + use gpu_module + + implicit none + + integer :: m + integer :: ipoint, jpoint + + integer :: nBlocks, blockSize + + double precision :: acc_thr, err_tot, nrm_tot, err_loc + + double precision :: time0, time1 + double precision :: cuda_time0, cuda_time1 + double precision :: cpu_time0, cpu_time1 + + double precision, allocatable :: r1(:,:), r2(:,:) + double precision, allocatable :: grad1_u12(:,:,:) + double precision, allocatable :: grad1_u12_gpu(:,:,:) + + + + call wall_time(time0) + print*, ' start deb_int_bh_kernel_gpu' + + + ! --- + + allocate(r1(n_points_final_grid,3)) + allocate(r2(n_points_extra_final_grid,3)) + + do ipoint = 1, n_points_final_grid + r1(ipoint,1) = final_grid_points(1,ipoint) + r1(ipoint,2) = final_grid_points(2,ipoint) + r1(ipoint,3) = final_grid_points(3,ipoint) + enddo + + do ipoint = 1, n_points_extra_final_grid + r2(ipoint,1) = final_grid_points_extra(1,ipoint) + r2(ipoint,2) = final_grid_points_extra(2,ipoint) + r2(ipoint,3) = final_grid_points_extra(3,ipoint) + enddo + + ! --- + + nBlocks = 256 + blockSize = 32 + + allocate(grad1_u12_gpu(n_points_extra_final_grid,n_points_final_grid,4)) + + call wall_time(cuda_time0) + + call deb_int_bh_kernel(nBlocks, blockSize, & + n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, & + r1, r2, nucl_coord, jBH_c, jBH_m, jBH_n, jBH_o, & + grad1_u12_gpu) + + call wall_time(cuda_time1) + print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0 + + ! --- + + allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4)) + + call wall_time(cpu_time0) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint) & + !$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12) + !$OMP DO + do ipoint = 1, n_points_final_grid + call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) & + , grad1_u12(1,ipoint,2) & + , grad1_u12(1,ipoint,3) & + , grad1_u12(1,ipoint,4) ) + enddo + !$OMP END DO + !$OMP END PARALLEL + + call wall_time(cpu_time1) + print*, ' wall time on CPU (min) = ', (cpu_time1-cpu_time0) / 60.d0 + + ! --- + + acc_thr = 1d-12 + err_tot = 0.d0 + nrm_tot = 0.d0 + + do m = 1, 4 + do ipoint = 1, n_points_final_grid + do jpoint = 1, n_points_extra_final_grid + err_loc = dabs(grad1_u12(jpoint,ipoint,m) - grad1_u12_gpu(jpoint,ipoint,m)) + if(err_loc > acc_thr) then + print*, " error on", jpoint, ipoint, m + print*, " CPU res", grad1_u12 (jpoint,ipoint,m) + print*, " GPU res", grad1_u12_gpu(jpoint,ipoint,m) + stop + endif + err_tot = err_tot + err_loc + nrm_tot = nrm_tot + dabs(grad1_u12(jpoint,ipoint,m)) + enddo + enddo + enddo + + print *, ' absolute accuracy (%) =', 100.d0 * err_tot / nrm_tot + + ! --- + + deallocate(r1, r2) + deallocate(grad1_u12) + deallocate(grad1_u12_gpu) + + call wall_time(time1) + print*, ' wall time for deb_int_bh_kernel_gpu (min) = ', (time1-time0) / 60.d0 + + return +end + +! --- + +subroutine deb_int2_grad1_u12_ao_gpu() + + use gpu_module + + implicit none + + integer :: m + integer :: i, j, k + integer :: ipoint, jpoint + + integer :: nBlocks, blockSize + + double precision :: acc_thr, err_tot, nrm_tot, err_loc + + double precision :: time0, time1 + double precision :: cuda_time0, cuda_time1 + double precision :: cpu_time0, cpu_time1 + + double precision, allocatable :: r1(:,:), r2(:,:), aos_data2(:,:,:) + double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:) + double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:) + double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:) + + + + call wall_time(time0) + print*, ' start deb_int2_grad1_u12_ao_gpu' + + + ! --- + + allocate(r1(n_points_final_grid,3)) + allocate(r2(n_points_extra_final_grid,3)) + allocate(aos_data2(n_points_extra_final_grid,ao_num,4)) + + do ipoint = 1, n_points_final_grid + r1(ipoint,1) = final_grid_points(1,ipoint) + r1(ipoint,2) = final_grid_points(2,ipoint) + r1(ipoint,3) = final_grid_points(3,ipoint) + enddo + + do ipoint = 1, n_points_extra_final_grid + r2(ipoint,1) = final_grid_points_extra(1,ipoint) + r2(ipoint,2) = final_grid_points_extra(2,ipoint) + r2(ipoint,3) = final_grid_points_extra(3,ipoint) + enddo + + do k = 1, ao_num + do ipoint = 1, n_points_extra_final_grid + aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint) + aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1) + aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2) + aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3) + enddo + enddo + + ! --- + + nBlocks = 256 + blockSize = 32 + + allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,4)) + + call wall_time(cuda_time0) + + call deb_int2_grad1_u12_ao(nBlocks, blockSize, & + n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, & + r1, r2, final_weight_at_r_vector_extra, nucl_coord, aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, & + int2_grad1_u12_ao_gpu) + + call wall_time(cuda_time1) + print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0 + + ! --- + + + allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num)) + allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4)) + allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4)) + + call wall_time(cpu_time0) + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (j, i, jpoint) & + !$OMP SHARED (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp) + !$OMP DO SCHEDULE (static) + do j = 1, ao_num + do i = 1, ao_num + do jpoint = 1, n_points_extra_final_grid + int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j) + enddo + enddo + enddo + !$OMP END DO + !$OMP END PARALLEL + + + !$OMP PARALLEL & + !$OMP DEFAULT (NONE) & + !$OMP PRIVATE (ipoint) & + !$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12) + !$OMP DO + do ipoint = 1, n_points_final_grid + call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) & + , grad1_u12(1,ipoint,2) & + , grad1_u12(1,ipoint,3) & + , grad1_u12(1,ipoint,4) ) + enddo + !$OMP END DO + !$OMP END PARALLEL + + do m = 1, 4 + call dgemm("T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 & + , int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(1,1,m), n_points_extra_final_grid & + , 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num) + enddo + + call wall_time(cpu_time1) + print*, ' wall time on CPU (min) = ', (cpu_time1-cpu_time0) / 60.d0 + + ! --- + + acc_thr = 1d-12 + err_tot = 0.d0 + nrm_tot = 0.d0 + + do m = 1, 4 + do ipoint = 1, n_points_final_grid + do j = 1, ao_num + do i = 1, ao_num + err_loc = dabs(int2_grad1_u12_ao(i,j,ipoint,m) - int2_grad1_u12_ao_gpu(i,j,ipoint,m)) + if(err_loc > acc_thr) then + print*, " error on", i, j, ipoint, m + print*, " CPU res", int2_grad1_u12_ao (i,j,ipoint,m) + print*, " GPU res", int2_grad1_u12_ao_gpu(i,j,ipoint,m) + stop + endif + err_tot = err_tot + err_loc + nrm_tot = nrm_tot + dabs(int2_grad1_u12_ao(i,j,ipoint,m)) + enddo + enddo + enddo + enddo + + print *, ' absolute accuracy (%) =', 100.d0 * err_tot / nrm_tot + + ! --- + + deallocate(r1, r2, aos_data2) + deallocate(int_fct_long_range, grad1_u12) + deallocate(int2_grad1_u12_ao) + deallocate(int2_grad1_u12_ao_gpu) + + call wall_time(time1) + print*, ' wall time for deb_int2_grad1_u12_ao_gpu (min) = ', (time1-time0) / 60.d0 + + return +end diff --git a/plugins/local/tc_int/gpu.c b/plugins/local/tc_int/gpu.c deleted file mode 100644 index 139597f9..00000000 --- a/plugins/local/tc_int/gpu.c +++ /dev/null @@ -1,2 +0,0 @@ - - diff --git a/plugins/local/tc_int/gpu_module.F90 b/plugins/local/tc_int/gpu_module.F90 index cf7efad2..f625e57d 100644 --- a/plugins/local/tc_int/gpu_module.F90 +++ b/plugins/local/tc_int/gpu_module.F90 @@ -1,38 +1,111 @@ -! --- - module gpu_module - use iso_c_binding + use, intrinsic :: iso_c_binding implicit none interface - subroutine tc_int_bh(n_grid1, n_grid2, ao_num, n_nuc, & - size_bh, m_bh, n_bh, o_bh, c_bh, & - r1, r2, rn, wr1, wr2, aos_data1, & - aos_data2, int2_grad1_u12, tc_int_2e_ao) bind(C) + ! --- - import c_int, c_double + subroutine tc_int_c(nBlocks, blockSize, & + n_grid1, n_grid2, n_ao, n_nuc, size_bh, & + r1, wr1, r2, wr2, rn, & + aos_data1, aos_data2, & + c_bh, m_bh, n_bh, o_bh, & + int2_grad1_u12_ao, int_2e_ao) bind(C, name = "tc_int_c") - integer(c_int), intent(in), value :: n_grid1, n_grid2, ao_num, n_nuc, size_bh + import c_int, c_double, c_ptr + integer(c_int), intent(in), value :: nBlocks, blockSize + integer(c_int), intent(in), value :: n_grid1, n_grid2 + integer(c_int), intent(in), value :: n_ao + integer(c_int), intent(in), value :: n_nuc + integer(c_int), intent(in), value :: size_bh + real(c_double), intent(in) :: r1(n_grid1,3), wr1(n_grid1) + real(c_double), intent(in) :: r2(n_grid2,3), wr2(n_grid2) + real(c_double), intent(in) :: rn(n_nuc,3) + real(c_double), intent(in) :: aos_data1(n_grid1,n_ao,4) + real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4) + real(c_double), intent(in) :: c_bh(size_bh,n_nuc) integer(c_int), intent(in) :: m_bh(size_bh,n_nuc) integer(c_int), intent(in) :: n_bh(size_bh,n_nuc) integer(c_int), intent(in) :: o_bh(size_bh,n_nuc) - real(c_double), intent(in) :: c_bh(size_bh,n_nuc) - real(c_double), intent(in) :: r1(n_grid1,3), r2(n_grid2,3) - real(c_double), intent(in) :: rn(n_nuc,3) - real(c_double), intent(in) :: wr1(n_grid1), wr2(n_grid2) - real(c_double), intent(in) :: aos_data1(n_grid1,ao_num,4), aos_data2(n_grid2,ao_num,4) - real(c_double), intent(out) :: int2_grad1_u12(n_grid1,ao_num,ao_num,4) - real(c_double), intent(out) :: tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num) + real(c_double), intent(out) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4) + real(c_double), intent(out) :: int_2e_ao(n_ao,n_ao,n_ao,n_ao) + + end subroutine tc_int_c + + ! --- + + subroutine deb_int_long_range(nBlocks, blockSize, & + n_grid2, n_ao, wr2, aos_data2, & + int_fct_long_range) bind(C, name = "deb_int_long_range") + + import c_int, c_double + integer(c_int), intent(in), value :: nBlocks, blockSize + integer(c_int), intent(in), value :: n_grid2 + integer(c_int), intent(in), value :: n_ao + real(c_double), intent(in) :: wr2(n_grid2) + real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4) + real(c_double), intent(out) :: int_fct_long_range(n_grid2,n_ao,n_ao) + + end subroutine deb_int_long_range + + ! --- + + subroutine deb_int_bh_kernel(nBlocks, blockSize, & + n_grid1, n_grid2, n_ao, n_nuc, size_bh, & + r1, r2, rn, c_bh, m_bh, n_bh, o_bh, & + grad1_u12) bind(C, name = "deb_int_bh_kernel") + + import c_int, c_double, c_ptr + integer(c_int), intent(in), value :: nBlocks, blockSize + integer(c_int), intent(in), value :: n_grid1, n_grid2 + integer(c_int), intent(in), value :: n_ao + integer(c_int), intent(in), value :: n_nuc + integer(c_int), intent(in), value :: size_bh + real(c_double), intent(in) :: r1(n_grid1,3) + real(c_double), intent(in) :: r2(n_grid2,3) + real(c_double), intent(in) :: rn(n_nuc,3) + real(c_double), intent(in) :: c_bh(size_bh,n_nuc) + integer(c_int), intent(in) :: m_bh(size_bh,n_nuc) + integer(c_int), intent(in) :: n_bh(size_bh,n_nuc) + integer(c_int), intent(in) :: o_bh(size_bh,n_nuc) + real(c_double), intent(out) :: grad1_u12(n_grid2,n_grid1,4) + + end subroutine deb_int_bh_kernel + + ! --- + + subroutine deb_int2_grad1_u12_ao(nBlocks, blockSize, & + n_grid1, n_grid2, n_ao, n_nuc, size_bh, & + r1, r2, wr2, rn, aos_data2, c_bh, m_bh, n_bh, o_bh, & + int2_grad1_u12_ao) bind(C, name ="deb_int2_grad1_u12_ao") + + import c_int, c_double, c_ptr + integer(c_int), intent(in), value :: nBlocks, blockSize + integer(c_int), intent(in), value :: n_grid1, n_grid2 + integer(c_int), intent(in), value :: n_ao + integer(c_int), intent(in), value :: n_nuc + integer(c_int), intent(in), value :: size_bh + real(c_double), intent(in) :: r1(n_grid1,3) + real(c_double), intent(in) :: r2(n_grid2,3) + real(c_double), intent(in) :: wr2(n_grid2) + real(c_double), intent(in) :: rn(n_nuc,3) + real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4) + real(c_double), intent(in) :: c_bh(size_bh,n_nuc) + integer(c_int), intent(in) :: m_bh(size_bh,n_nuc) + integer(c_int), intent(in) :: n_bh(size_bh,n_nuc) + integer(c_int), intent(in) :: o_bh(size_bh,n_nuc) + real(c_double), intent(out) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4) + + end subroutine deb_int2_grad1_u12_ao + + ! --- - end subroutine - end interface -end module +end module gpu_module -! --- diff --git a/plugins/local/tc_int/write_tc_int_cuda.irp.f b/plugins/local/tc_int/write_tc_int_cuda.irp.f new file mode 100644 index 00000000..de3be412 --- /dev/null +++ b/plugins/local/tc_int/write_tc_int_cuda.irp.f @@ -0,0 +1,194 @@ +! --- + +program write_tc_int_cuda + + implicit none + + print *, ' j2e_type = ', j2e_type + print *, ' j1e_type = ', j1e_type + print *, ' env_type = ', env_type + + my_grid_becke = .True. + PROVIDE tc_grid1_a tc_grid1_r + my_n_pt_r_grid = tc_grid1_r + my_n_pt_a_grid = tc_grid1_a + touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid + + my_extra_grid_becke = .True. + PROVIDE tc_grid2_a tc_grid2_r + my_n_pt_r_extra_grid = tc_grid2_r + my_n_pt_a_extra_grid = tc_grid2_a + touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid + + call write_int(6, my_n_pt_r_grid, 'radial external grid over') + call write_int(6, my_n_pt_a_grid, 'angular external grid over') + + call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over') + call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over') + + call main() + +end + +! --- + +subroutine main() + + implicit none + + PROVIDE io_tc_integ + + print*, 'io_tc_integ = ', io_tc_integ + + if(io_tc_integ .ne. "Write") then + print*, 'io_tc_integ != Write' + print*, io_tc_integ + stop + endif + + call do_work_on_gpu() + + call ezfio_set_tc_keywords_io_tc_integ('Read') + +end + +! --- + +subroutine do_work_on_gpu() + + use gpu_module + + implicit none + + integer :: k, ipoint + integer :: nBlocks, blockSize + integer :: n_grid1, n_grid2 + integer :: n_ao + integer :: n_nuc + integer :: size_bh + + double precision, allocatable :: r1(:,:), wr1(:), r2(:,:), wr2(:), rn(:,:) + double precision, allocatable :: aos_data1(:,:,:), aos_data2(:,:,:) + double precision, allocatable :: c_bh(:,:) + integer, allocatable :: m_bh(:,:), n_bh(:,:), o_bh(:,:) + double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:) + double precision, allocatable :: int_2e_ao(:,:,:,:) + + double precision :: time0, time1 + double precision :: cuda_time0, cuda_time1 + + call wall_time(time0) + print*, ' start calculation of TC-integrals' + + nBlocks = 100 + blockSize = 32 + + n_grid1 = n_points_final_grid + n_grid2 = n_points_extra_final_grid + + n_ao = ao_num + n_nuc = nucl_num + + size_bh = jBH_size + + print*, " nBlocks =", nBlocks + print*, " blockSize =", blockSize + print*, " n_grid1 =", n_grid1 + print*, " n_grid2 =", n_grid2 + print*, " n_ao =", n_ao + print*, " n_nuc =", n_nuc + print *, " size_bh =", size_bh + + allocate(r1(n_grid1,3), wr1(n_grid1)) + allocate(r2(n_grid2,3), wr2(n_grid2)) + allocate(rn(n_nuc,3)) + allocate(aos_data1(n_grid1,n_ao,4)) + allocate(aos_data2(n_grid2,n_ao,4)) + allocate(c_bh(size_bh,n_nuc), m_bh(size_bh,n_nuc), n_bh(size_bh,n_nuc), o_bh(size_bh,n_nuc)) + allocate(int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4)) + allocate(int_2e_ao(n_ao,n_ao,n_ao,n_ao)) + + do ipoint = 1, n_points_final_grid + r1(ipoint,1) = final_grid_points(1,ipoint) + r1(ipoint,2) = final_grid_points(2,ipoint) + r1(ipoint,3) = final_grid_points(3,ipoint) + wr1(ipoint) = final_weight_at_r_vector(ipoint) + enddo + + do ipoint = 1, n_points_extra_final_grid + r2(ipoint,1) = final_grid_points_extra(1,ipoint) + r2(ipoint,2) = final_grid_points_extra(2,ipoint) + r2(ipoint,3) = final_grid_points_extra(3,ipoint) + wr2(ipoint) = final_weight_at_r_vector_extra(ipoint) + enddo + + do k = 1, ao_num + do ipoint = 1, n_points_final_grid + aos_data1(ipoint,k,1) = aos_in_r_array(k,ipoint) + aos_data1(ipoint,k,2) = aos_grad_in_r_array(k,ipoint,1) + aos_data1(ipoint,k,3) = aos_grad_in_r_array(k,ipoint,2) + aos_data1(ipoint,k,4) = aos_grad_in_r_array(k,ipoint,3) + enddo + + do ipoint = 1, n_points_extra_final_grid + aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint) + aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1) + aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2) + aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3) + enddo + enddo + + rn(:,:) = nucl_coord(:,:) + + c_bh(:,:) = jBH_c(:,:) + m_bh(:,:) = jBH_m(:,:) + n_bh(:,:) = jBH_n(:,:) + o_bh(:,:) = jBH_o(:,:) + + call wall_time(cuda_time0) + print*, ' start CUDA kernel' + + int2_grad1_u12_ao = 0.d0 + int_2e_ao = 0.d0 + + call tc_int_c(nBlocks, blockSize, & + n_grid1, n_grid2, n_ao, n_nuc, size_bh, & + r1, wr1, r2, wr2, rn, aos_data1, aos_data2, & + c_bh, m_bh, n_bh, o_bh, & + int2_grad1_u12_ao, int_2e_ao) + + call wall_time(cuda_time1) + print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0 + + deallocate(r1, wr1, r2, wr2, rn) + deallocate(aos_data1, aos_data2) + deallocate(c_bh, m_bh, n_bh, o_bh) + + ! --- + + print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao' + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write") + call ezfio_set_work_empty(.False.) + write(11) int2_grad1_u12_ao(:,:,:,1:3) + close(11) + deallocate(int2_grad1_u12_ao) + + print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot' + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write") + call ezfio_set_work_empty(.False.) + do k = 1, ao_num + write(11) int_2e_ao(:,:,:,k) + enddo + close(11) + deallocate(int_2e_ao) + + ! ---- + + + call wall_time(time1) + print*, ' wall time for TC-integrals (min) = ', (time1-time0) / 60.d0 + + return +end + +! ---