diff --git a/plugins/local/tc_int/deb_tc_int_cuda.irp.f b/plugins/local/tc_int/deb_tc_int_cuda.irp.f index a7b5b125..f888d792 100644 --- a/plugins/local/tc_int/deb_tc_int_cuda.irp.f +++ b/plugins/local/tc_int/deb_tc_int_cuda.irp.f @@ -107,9 +107,18 @@ subroutine deb_int2_grad1_u12_ao_gpu() ! --- + 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) @@ -126,96 +135,96 @@ subroutine deb_int2_grad1_u12_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(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) +! 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