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https://github.com/QuantumPackage/qp2.git
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int2_grad1_u12_ao is computed correctly on CUDA
This commit is contained in:
Abdallah Ammar
parent
b6b0ed5d22
commit
f43ee8cf61
36
plugins/local/tc_int/EZFIO.cfg
Normal file
36
plugins/local/tc_int/EZFIO.cfg
Normal file
@ -0,0 +1,36 @@
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[nxBlocks]
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type: integer
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doc: nb of x blocks in the Grid
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interface: ezfio,provider,ocaml
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default: 10
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[nyBlocks]
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type: integer
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doc: nb of y blocks in the Grid
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interface: ezfio,provider,ocaml
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default: 10
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[nzBlocks]
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type: integer
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doc: nb of z blocks in the Grid
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interface: ezfio,provider,ocaml
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default: 1
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[blockxSize]
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type: integer
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doc: size of x blocks
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interface: ezfio,provider,ocaml
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default: 32
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[blockySize]
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type: integer
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doc: size of y blocks
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interface: ezfio,provider,ocaml
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default: 32
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[blockzSize]
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type: integer
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doc: size of z blocks
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interface: ezfio,provider,ocaml
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default: 1
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@ -36,8 +36,6 @@ subroutine main()
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implicit none
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!call deb_int_long_range_gpu()
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!call deb_int_bh_kernel_gpu()
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call deb_int2_grad1_u12_ao_gpu()
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return
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@ -45,246 +43,6 @@ end
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! ---
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subroutine deb_int_long_range_gpu()
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use gpu_module
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implicit none
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integer :: i, j, k
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integer :: ipoint, jpoint
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integer :: nBlocks, blockSize
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision :: time0, time1
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double precision :: cuda_time0, cuda_time1
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double precision :: cpu_time0, cpu_time1
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double precision, allocatable :: aos_data2(:,:,:)
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double precision, allocatable :: int_fct_long_range(:,:,:)
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double precision, allocatable :: int_fct_long_range_gpu(:,:,:)
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call wall_time(time0)
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print*, ' start deb_int_long_range_gpu'
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! ---
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nBlocks = 256
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blockSize = 32
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allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
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allocate(int_fct_long_range_gpu(n_points_extra_final_grid,ao_num,ao_num))
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do k = 1, ao_num
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do ipoint = 1, n_points_extra_final_grid
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aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint)
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aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1)
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aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2)
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aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3)
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enddo
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enddo
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! ---
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call wall_time(cuda_time0)
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call deb_int_long_range(nBlocks, blockSize, &
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n_points_extra_final_grid, ao_num, final_weight_at_r_vector_extra, aos_data2, &
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int_fct_long_range_gpu)
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call wall_time(cuda_time1)
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print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0
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deallocate(aos_data2)
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! ---
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allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
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call wall_time(cpu_time0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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!$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)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_time1)
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print*, ' wall time on CPU (min) = ', (cpu_time1-cpu_time0) / 60.d0
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! ---
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acc_thr = 1d-12
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err_tot = 0.d0
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nrm_tot = 0.d0
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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err_loc = dabs(int_fct_long_range(jpoint,i,j) - int_fct_long_range_gpu(jpoint,i,j))
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if(err_loc > acc_thr) then
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print*, " error on", jpoint, i, j
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print*, " CPU res", int_fct_long_range (jpoint,i,j)
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print*, " GPU res", int_fct_long_range_gpu(jpoint,i,j)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(int_fct_long_range(jpoint,i,j))
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enddo
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enddo
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enddo
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print *, ' absolute accuracy (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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deallocate(int_fct_long_range)
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deallocate(int_fct_long_range_gpu)
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call wall_time(time1)
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print*, ' wall time for deb_int_long_range_gpu (min) = ', (time1-time0) / 60.d0
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return
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end
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! ---
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subroutine deb_int_bh_kernel_gpu()
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use gpu_module
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implicit none
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integer :: m
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integer :: ipoint, jpoint
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integer :: nBlocks, blockSize
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision :: time0, time1
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double precision :: cuda_time0, cuda_time1
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double precision :: cpu_time0, cpu_time1
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double precision, allocatable :: r1(:,:), r2(:,:)
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double precision, allocatable :: grad1_u12(:,:,:)
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double precision, allocatable :: grad1_u12_gpu(:,:,:)
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call wall_time(time0)
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print*, ' start deb_int_bh_kernel_gpu'
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! ---
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allocate(r1(n_points_final_grid,3))
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allocate(r2(n_points_extra_final_grid,3))
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do ipoint = 1, n_points_final_grid
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r1(ipoint,1) = final_grid_points(1,ipoint)
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r1(ipoint,2) = final_grid_points(2,ipoint)
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r1(ipoint,3) = final_grid_points(3,ipoint)
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enddo
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do ipoint = 1, n_points_extra_final_grid
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r2(ipoint,1) = final_grid_points_extra(1,ipoint)
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r2(ipoint,2) = final_grid_points_extra(2,ipoint)
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r2(ipoint,3) = final_grid_points_extra(3,ipoint)
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enddo
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! ---
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nBlocks = 256
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blockSize = 32
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allocate(grad1_u12_gpu(n_points_extra_final_grid,n_points_final_grid,4))
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call wall_time(cuda_time0)
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call deb_int_bh_kernel(nBlocks, blockSize, &
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n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
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r1, r2, nucl_coord, jBH_c, jBH_m, jBH_n, jBH_o, &
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grad1_u12_gpu)
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call wall_time(cuda_time1)
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print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0
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! ---
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allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
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call wall_time(cpu_time0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) &
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, grad1_u12(1,ipoint,2) &
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, grad1_u12(1,ipoint,3) &
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, grad1_u12(1,ipoint,4) )
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_time1)
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print*, ' wall time on CPU (min) = ', (cpu_time1-cpu_time0) / 60.d0
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! ---
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acc_thr = 1d-12
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err_tot = 0.d0
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nrm_tot = 0.d0
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do m = 1, 4
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do ipoint = 1, n_points_final_grid
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do jpoint = 1, n_points_extra_final_grid
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err_loc = dabs(grad1_u12(jpoint,ipoint,m) - grad1_u12_gpu(jpoint,ipoint,m))
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if(err_loc > acc_thr) then
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print*, " error on", jpoint, ipoint, m
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print*, " CPU res", grad1_u12 (jpoint,ipoint,m)
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print*, " GPU res", grad1_u12_gpu(jpoint,ipoint,m)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(grad1_u12(jpoint,ipoint,m))
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enddo
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enddo
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enddo
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print *, ' absolute accuracy (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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deallocate(r1, r2)
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deallocate(grad1_u12)
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deallocate(grad1_u12_gpu)
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call wall_time(time1)
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print*, ' wall time for deb_int_bh_kernel_gpu (min) = ', (time1-time0) / 60.d0
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return
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end
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! ---
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subroutine deb_int2_grad1_u12_ao_gpu()
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use gpu_module
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@ -295,15 +53,14 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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integer :: i, j, k
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integer :: ipoint, jpoint
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integer :: nBlocks, blockSize
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision :: time0, time1
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double precision :: cuda_time0, cuda_time1
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double precision :: cpu_time0, cpu_time1
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double precision :: cpu_ttime0, cpu_ttime1
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double precision, allocatable :: r1(:,:), r2(:,:), aos_data2(:,:,:)
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double precision, allocatable :: r1(:,:), r2(:,:), rn(:,:), aos_data2(:,:,:)
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double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:)
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@ -318,6 +75,7 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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allocate(r1(n_points_final_grid,3))
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allocate(r2(n_points_extra_final_grid,3))
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allocate(rn(3,nucl_num))
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allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
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do ipoint = 1, n_points_final_grid
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@ -332,6 +90,12 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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r2(ipoint,3) = final_grid_points_extra(3,ipoint)
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enddo
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do k = 1, nucl_num
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rn(1,k) = nucl_coord(k,1)
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rn(2,k) = nucl_coord(k,2)
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rn(3,k) = nucl_coord(k,3)
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enddo
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do k = 1, ao_num
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do ipoint = 1, n_points_extra_final_grid
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aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint)
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@ -343,20 +107,21 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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! ---
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nBlocks = 256
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blockSize = 32
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PROVIDE nxBlocks nyBlocks nzBlocks
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PROVIDE blockxSize blockySize blockzSize
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allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,4))
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call wall_time(cuda_time0)
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call deb_int2_grad1_u12_ao(nBlocks, blockSize, &
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n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
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r1, r2, final_weight_at_r_vector_extra, nucl_coord, aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, &
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call deb_int2_grad1_u12_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
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n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
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final_grid_points, final_grid_points_extra, final_weight_at_r_vector_extra, rn, &
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aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, &
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int2_grad1_u12_ao_gpu)
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call wall_time(cuda_time1)
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print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0
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write(*,"(A,2X,F15.7)") ' wall time for CUDA kernel (sec) = ', (cuda_time1 - cuda_time0)
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! ---
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@ -367,6 +132,7 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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call wall_time(cpu_time0)
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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@ -381,8 +147,11 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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@ -396,15 +165,21 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_ttime0)
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do m = 1, 4
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call dgemm("T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 &
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, int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
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enddo
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_time1)
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print*, ' wall time on CPU (min) = ', (cpu_time1-cpu_time0) / 60.d0
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write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (cpu_time1 - cpu_time0)
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! ---
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@ -434,13 +209,13 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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! ---
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deallocate(r1, r2, aos_data2)
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deallocate(r1, r2, rn, aos_data2)
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deallocate(int_fct_long_range, grad1_u12)
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deallocate(int2_grad1_u12_ao)
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deallocate(int2_grad1_u12_ao_gpu)
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call wall_time(time1)
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print*, ' wall time for deb_int2_grad1_u12_ao_gpu (min) = ', (time1-time0) / 60.d0
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write(*,"(A,2X,F15.7)") ' wall time for deb_int2_grad1_u12_ao_gpu (sec) = ', (time1 - time0)
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return
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end
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@ -38,61 +38,23 @@ module gpu_module
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! ---
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subroutine deb_int_long_range(nBlocks, blockSize, &
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n_grid2, n_ao, wr2, aos_data2, &
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int_fct_long_range) bind(C, name = "deb_int_long_range")
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import c_int, c_double
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integer(c_int), intent(in), value :: nBlocks, blockSize
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integer(c_int), intent(in), value :: n_grid2
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integer(c_int), intent(in), value :: n_ao
|
||||
real(c_double), intent(in) :: wr2(n_grid2)
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||||
real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4)
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||||
real(c_double), intent(out) :: int_fct_long_range(n_grid2,n_ao,n_ao)
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||||
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||||
end subroutine deb_int_long_range
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! ---
|
||||
|
||||
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")
|
||||
subroutine deb_int2_grad1_u12_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
|
||||
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 :: nxBlocks, blockxSize
|
||||
integer(c_int), intent(in), value :: nyBlocks, blockySize
|
||||
integer(c_int), intent(in), value :: nzBlocks, blockzSize
|
||||
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) :: r1(3,n_grid1)
|
||||
real(c_double), intent(in) :: r2(3,n_grid2)
|
||||
real(c_double), intent(in) :: wr2(n_grid2)
|
||||
real(c_double), intent(in) :: rn(n_nuc,3)
|
||||
real(c_double), intent(in) :: rn(3,n_nuc)
|
||||
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)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user