! --- 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