! --- 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_2e_ao_gpu() return end ! --- subroutine deb_int_2e_ao_gpu() use cutc_module implicit none integer :: m integer :: i, j, k, l integer :: ipoint, jpoint double precision :: weight1, ao_i_r, ao_k_r double precision :: acc_thr, err_tot, nrm_tot, err_loc double precision :: time0, time1 double precision :: cpu_time0, cpu_time1 double precision :: cpu_ttime0, cpu_ttime1 double precision :: tt1, tt2 double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:) double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:), c_mat(:,:,:) double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:) double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:) double precision, allocatable :: int_2e_ao(:,:,:,:) double precision, allocatable :: int_2e_ao_gpu(:,:,:,:) call wall_time(time0) print*, ' start deb_int_2e_ao_gpu' ! --- allocate(rn(3,nucl_num)) allocate(aos_data1(n_points_final_grid,ao_num,4)) allocate(aos_data2(n_points_extra_final_grid,ao_num,4)) 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_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 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)) allocate(int_2e_ao_gpu(ao_num,ao_num,ao_num,ao_num)) call deb_int_2e_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_weight_at_r_vector, & final_grid_points_extra, final_weight_at_r_vector_extra, & rn, aos_data1, aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, & int2_grad1_u12_ao_gpu, int_2e_ao_gpu) ! --- 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(c_mat(n_points_final_grid,ao_num,ao_num)) allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4)) allocate(int_2e_ao(ao_num,ao_num,ao_num,ao_num)) 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 of integ over r2 (sec) = ', (cpu_ttime1 - cpu_ttime0) call wall_time(cpu_ttime0) !$OMP PARALLEL & !$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 !$OMP END PARALLEL call wall_time(cpu_ttime1) write(*,"(A,2X,F15.7)") ' wall time of Hermitian part (sec) = ', (cpu_ttime1 - cpu_ttime0) call wall_time(cpu_ttime0) call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & , int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & , 0.d0, int_2e_ao(1,1,1,1), ao_num*ao_num) call wall_time(cpu_ttime1) write(*,"(A,2X,F15.7)") ' wall time for DGEMM of Hermitian part (sec) = ', (cpu_ttime1 - cpu_ttime0) tt1 = 0.d0 tt2 = 0.d0 do m = 1, 3 call wall_time(cpu_ttime0) !$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) !$OMP DO SCHEDULE (static) do i = 1, ao_num do k = 1, ao_num do ipoint = 1, n_points_final_grid weight1 = final_weight_at_r_vector(ipoint) ao_i_r = aos_in_r_array_transp(ipoint,i) ao_k_r = aos_in_r_array_transp(ipoint,k) c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m)) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL call wall_time(cpu_ttime1) tt1 += cpu_ttime1 - cpu_ttime0 call wall_time(cpu_ttime0) call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -0.5d0 & , int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid & , 1.d0, int_2e_ao(1,1,1,1), ao_num*ao_num) call wall_time(cpu_ttime1) tt2 += cpu_ttime1 - cpu_ttime0 enddo write(*,"(A,2X,F15.7)") ' wall time of non-Hermitian part (sec) = ', tt1 write(*,"(A,2X,F15.7)") ' wall time for DGEMM of non Hermitian part (sec) = ', tt2 call wall_time(cpu_ttime0) call sum_A_At(int_2e_ao(1,1,1,1), ao_num*ao_num) call wall_time(cpu_ttime1) write(*,"(A,2X,F15.7)") ' wall time of A + A.T (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 print *, ' precision on int2_grad1_u12_ao ' 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 on int2_grad1_u12_ao (%) =', 100.d0 * err_tot / nrm_tot print *, ' precision on int_2e_ao ' err_tot = 0.d0 nrm_tot = 0.d0 do i = 1, ao_num do j = 1, ao_num do k = 1, ao_num do l = 1, ao_num err_loc = dabs(int_2e_ao(l,k,j,i) - int_2e_ao_gpu(l,k,j,i)) if(err_loc > acc_thr) then print*, " error on", l, k, j, i print*, " CPU res", int_2e_ao (l,k,j,i) print*, " GPU res", int_2e_ao_gpu(l,k,j,i) stop endif err_tot = err_tot + err_loc nrm_tot = nrm_tot + dabs(int_2e_ao(l,k,j,i)) enddo enddo enddo enddo print *, ' absolute accuracy on int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot ! --- 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_gpu(:,:,:,1:3) close(11) 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_gpu(:,:,:,k) enddo close(11) ! --- deallocate(int_fct_long_range, grad1_u12, c_mat) deallocate(int_2e_ao, int2_grad1_u12_ao) deallocate(int_2e_ao_gpu, int2_grad1_u12_ao_gpu) deallocate(rn, aos_data1, aos_data2) call wall_time(time1) write(*,"(A,2X,F15.7)") ' wall time for deb_int_2e_ao_gpu (sec) = ', (time1 - time0) return end