! --- 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_int2_grad1_u12_ao_gpu() return end ! --- subroutine deb_int2_grad1_u12_ao_gpu() use gpu_module implicit none integer :: m integer :: i, j, k integer :: ipoint, jpoint 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 :: cpu_ttime0, cpu_ttime1 double precision, allocatable :: r1(:,:), r2(:,:), rn(:,:), 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(rn(3,nucl_num)) 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, nucl_num rn(1,k) = nucl_coord(k,1) rn(2,k) = nucl_coord(k,2) rn(3,k) = nucl_coord(k,3) 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 ! --- integer :: nB integer :: sB PROVIDE nxBlocks nyBlocks nzBlocks PROVIDE blockxSize blockySize blockzSize sB = 32 nB = (n_points_final_grid + sB - 1) / sB call ezfio_set_tc_int_blockxSize(sB) call ezfio_set_tc_int_nxBlocks(nB) 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(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, & n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, & final_grid_points, final_grid_points_extra, final_weight_at_r_vector_extra, rn, & aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, & int2_grad1_u12_ao_gpu) call wall_time(cuda_time1) write(*,"(A,2X,F15.7)") ' wall time for CUDA kernel (sec) = ', (cuda_time1 - cuda_time0) ! --- ! 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) ! ! call wall_time(cpu_ttime0) ! !$OMP PARALLEL & ! !$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 ! !$OMP END PARALLEL ! call wall_time(cpu_ttime1) ! write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (cpu_ttime1 - cpu_ttime0) ! ! ! call wall_time(cpu_ttime0) ! !$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_ttime1) ! write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (cpu_ttime1 - cpu_ttime0) ! ! ! call wall_time(cpu_ttime0) ! 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_ttime1) ! write(*,"(A,2X,F15.7)") ' wall time for DGEMM (sec) = ', (cpu_ttime1 - cpu_ttime0) ! ! call wall_time(cpu_time1) ! write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (cpu_time1 - cpu_time0) ! ! ! --- ! ! 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, rn, aos_data2) ! deallocate(int_fct_long_range, grad1_u12) ! deallocate(int2_grad1_u12_ao) ! deallocate(int2_grad1_u12_ao_gpu) ! ! call wall_time(time1) ! write(*,"(A,2X,F15.7)") ' wall time for deb_int2_grad1_u12_ao_gpu (sec) = ', (time1 - time0) return end