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CuTC integrals: OK
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@ -149,6 +149,7 @@ subroutine provide_int2_grad1_u12_ao()
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call wall_time(time1)
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print*, ' wall time for int2_grad1_u12_ao (min) = ', (time1-time0) / 60.d0
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print*, ' wall time Jastrow derivatives (min) = ', tc / 60.d0
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call print_memory_usage()
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! ---
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@ -156,11 +157,11 @@ subroutine provide_int2_grad1_u12_ao()
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! ---
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num))
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call wall_time(time1)
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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@ -178,17 +179,16 @@ subroutine provide_int2_grad1_u12_ao()
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
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deallocate(c_mat)
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call wall_time(time2)
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print*, ' wall time of Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
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call print_memory_usage()
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! ---
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call wall_time(time1)
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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do m = 1, 3
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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@ -215,10 +215,12 @@ subroutine provide_int2_grad1_u12_ao()
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, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
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enddo
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deallocate(c_mat)
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call wall_time(time2)
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print*, ' wall time of non-Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
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deallocate(c_mat)
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call print_memory_usage()
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! ---
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@ -229,6 +231,7 @@ subroutine provide_int2_grad1_u12_ao()
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call wall_time(time2)
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print*, ' lower- and upper-triangle of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
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call print_memory_usage()
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! ---
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@ -178,11 +178,11 @@ stop
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! ---
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num))
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call wall_time(time1)
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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@ -200,7 +200,6 @@ stop
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_grad1_u12_ao%f(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
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deallocate(c_mat)
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call wall_time(time2)
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print*, ' wall time of Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
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@ -210,7 +209,6 @@ stop
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call wall_time(time1)
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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do m = 1, 3
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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@ -237,12 +235,13 @@ stop
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, int2_grad1_u12_ao%f(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
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enddo
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deallocate(c_mat)
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call wall_time(time2)
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print*, ' wall time of non-Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
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call print_memory_usage()
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deallocate(c_mat)
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! ---
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call wall_time(time1)
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@ -1,5 +1,5 @@
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module gpu_module
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module cutc_module
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use, intrinsic :: iso_c_binding
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@ -9,7 +9,8 @@ module gpu_module
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! ---
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subroutine tc_int_c(nBlocks, blockSize, &
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subroutine tc_int_c(nxBlocks, nyBlocks, nzBlocks, &
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blockxSize, blockySize, blockzSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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r1, wr1, r2, wr2, rn, &
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aos_data1, aos_data2, &
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@ -17,14 +18,16 @@ module gpu_module
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int2_grad1_u12_ao, int_2e_ao) bind(C, name = "tc_int_c")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nBlocks, blockSize
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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integer(c_int), intent(in), value :: nyBlocks, blockySize
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integer(c_int), intent(in), value :: nzBlocks, blockzSize
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integer(c_int), intent(in), value :: n_grid1, n_grid2
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integer(c_int), intent(in), value :: n_ao
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integer(c_int), intent(in), value :: n_nuc
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integer(c_int), intent(in), value :: size_bh
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real(c_double), intent(in) :: r1(n_grid1,3), wr1(n_grid1)
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real(c_double), intent(in) :: r2(n_grid2,3), wr2(n_grid2)
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real(c_double), intent(in) :: rn(n_nuc,3)
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real(c_double), intent(in) :: r1(3,n_grid1), wr1(n_grid1)
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real(c_double), intent(in) :: r2(3,n_grid2), wr2(n_grid2)
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real(c_double), intent(in) :: rn(3,n_nuc)
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real(c_double), intent(in) :: aos_data1(n_grid1,n_ao,4)
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real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4)
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real(c_double), intent(in) :: c_bh(size_bh,n_nuc)
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@ -66,8 +69,40 @@ module gpu_module
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! ---
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subroutine deb_int_2e_ao(nxBlocks, nyBlocks, nzBlocks, &
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blockxSize, blockySize, blockzSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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r1, wr1, r2, wr2, rn, &
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aos_data1, aos_data2, &
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c_bh, m_bh, n_bh, o_bh, &
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int2_grad1_u12_ao, int_2e_ao) bind(C, name = "deb_int_2e_ao")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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integer(c_int), intent(in), value :: nyBlocks, blockySize
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integer(c_int), intent(in), value :: nzBlocks, blockzSize
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integer(c_int), intent(in), value :: n_grid1, n_grid2
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integer(c_int), intent(in), value :: n_ao
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integer(c_int), intent(in), value :: n_nuc
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integer(c_int), intent(in), value :: size_bh
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real(c_double), intent(in) :: r1(3,n_grid1), wr1(n_grid1)
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real(c_double), intent(in) :: r2(3,n_grid2), wr2(n_grid2)
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real(c_double), intent(in) :: rn(3,n_nuc)
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real(c_double), intent(in) :: aos_data1(n_grid1,n_ao,4)
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real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4)
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real(c_double), intent(in) :: c_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: m_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: n_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: o_bh(size_bh,n_nuc)
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real(c_double), intent(out) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4)
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real(c_double), intent(out) :: int_2e_ao(n_ao,n_ao,n_ao,n_ao)
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end subroutine deb_int_2e_ao
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! ---
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end interface
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end module gpu_module
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end module cutc_module
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@ -36,7 +36,8 @@ subroutine main()
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implicit none
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call deb_int2_grad1_u12_ao_gpu()
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!call deb_int2_grad1_u12_ao_gpu()
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call deb_int_2e_ao_gpu()
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return
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end
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@ -45,7 +46,7 @@ end
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subroutine deb_int2_grad1_u12_ao_gpu()
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use gpu_module
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use cutc_module
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implicit none
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@ -56,11 +57,10 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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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(:,:), rn(:,:), aos_data2(:,:,:)
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double precision, allocatable :: 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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@ -73,23 +73,9 @@ subroutine deb_int2_grad1_u12_ao_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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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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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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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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@ -121,110 +107,387 @@ subroutine deb_int2_grad1_u12_ao_gpu()
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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(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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write(*,"(A,2X,F15.7)") ' wall time for CUDA kernel (sec) = ', (cuda_time1 - cuda_time0)
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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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allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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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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!$OMP PRIVATE (j, i, jpoint) &
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!$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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!$OMP END PARALLEL
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
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!$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_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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write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (cpu_time1 - cpu_time0)
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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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! allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
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! allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
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! allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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!
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! call wall_time(cpu_time0)
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!
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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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! !$OMP PRIVATE (j, i, jpoint) &
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! !$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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! !$OMP END PARALLEL
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! call wall_time(cpu_ttime1)
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! write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (cpu_ttime1 - cpu_ttime0)
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!
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!
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! call wall_time(cpu_ttime0)
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! !$OMP PARALLEL &
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! !$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (ipoint) &
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! !$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
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! !$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_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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!
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!
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! call wall_time(cpu_ttime0)
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! 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)
|
||||
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(int_fct_long_range, grad1_u12)
|
||||
deallocate(int2_grad1_u12_ao)
|
||||
deallocate(int2_grad1_u12_ao_gpu)
|
||||
deallocate(rn, aos_data2)
|
||||
|
||||
call wall_time(time1)
|
||||
write(*,"(A,2X,F15.7)") ' wall time for deb_int2_grad1_u12_ao_gpu (sec) = ', (time1 - time0)
|
||||
|
||||
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
|
||||
|
||||
|
||||
! ---
|
||||
|
||||
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
|
||||
|
17
plugins/local/tc_int/install
Executable file
17
plugins/local/tc_int/install
Executable file
@ -0,0 +1,17 @@
|
||||
#!/bin/bash
|
||||
|
||||
# Check if the QP_ROOT environment variable is set.
|
||||
if [[ -z ${QP_ROOT} ]]
|
||||
then
|
||||
print "The QP_ROOT environment variable is not set."
|
||||
print "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
|
||||
git clone https://github.com/AbdAmmar/CuTC
|
||||
cd CuTC
|
||||
source config/env.rc
|
||||
make
|
||||
|
||||
ln -s ${PWD}/CuTC/build/libtc_int_cu.so ${QP_ROOT}/lib
|
||||
|
13
plugins/local/tc_int/uninstall
Executable file
13
plugins/local/tc_int/uninstall
Executable file
@ -0,0 +1,13 @@
|
||||
#!/bin/bash
|
||||
|
||||
# Check if the QP_ROOT environment variable is set.
|
||||
if [[ -z ${QP_ROOT} ]]
|
||||
then
|
||||
print "The QP_ROOT environment variable is not set."
|
||||
print "Please reload the quantum_package.rc file."
|
||||
exit -1
|
||||
fi
|
||||
|
||||
rm -rf ${PWD}/CuTC
|
||||
rm ${QP_ROOT}/lib/libtc_int_cu.so
|
||||
|
@ -56,21 +56,13 @@ end
|
||||
|
||||
subroutine do_work_on_gpu()
|
||||
|
||||
use gpu_module
|
||||
use cutc_module
|
||||
|
||||
implicit none
|
||||
|
||||
integer :: k, ipoint
|
||||
integer :: nBlocks, blockSize
|
||||
integer :: n_grid1, n_grid2
|
||||
integer :: n_ao
|
||||
integer :: n_nuc
|
||||
integer :: size_bh
|
||||
|
||||
double precision, allocatable :: r1(:,:), wr1(:), r2(:,:), wr2(:), rn(:,:)
|
||||
double precision, allocatable :: aos_data1(:,:,:), aos_data2(:,:,:)
|
||||
double precision, allocatable :: c_bh(:,:)
|
||||
integer, allocatable :: m_bh(:,:), n_bh(:,:), o_bh(:,:)
|
||||
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
|
||||
double precision, allocatable :: int_2e_ao(:,:,:,:)
|
||||
|
||||
@ -80,47 +72,11 @@ subroutine do_work_on_gpu()
|
||||
call wall_time(time0)
|
||||
print*, ' start calculation of TC-integrals'
|
||||
|
||||
nBlocks = 100
|
||||
blockSize = 32
|
||||
allocate(aos_data1(n_points_final_grid,ao_num,4))
|
||||
allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
|
||||
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))
|
||||
|
||||
n_grid1 = n_points_final_grid
|
||||
n_grid2 = n_points_extra_final_grid
|
||||
|
||||
n_ao = ao_num
|
||||
n_nuc = nucl_num
|
||||
|
||||
size_bh = jBH_size
|
||||
|
||||
print*, " nBlocks =", nBlocks
|
||||
print*, " blockSize =", blockSize
|
||||
print*, " n_grid1 =", n_grid1
|
||||
print*, " n_grid2 =", n_grid2
|
||||
print*, " n_ao =", n_ao
|
||||
print*, " n_nuc =", n_nuc
|
||||
print *, " size_bh =", size_bh
|
||||
|
||||
allocate(r1(n_grid1,3), wr1(n_grid1))
|
||||
allocate(r2(n_grid2,3), wr2(n_grid2))
|
||||
allocate(rn(n_nuc,3))
|
||||
allocate(aos_data1(n_grid1,n_ao,4))
|
||||
allocate(aos_data2(n_grid2,n_ao,4))
|
||||
allocate(c_bh(size_bh,n_nuc), m_bh(size_bh,n_nuc), n_bh(size_bh,n_nuc), o_bh(size_bh,n_nuc))
|
||||
allocate(int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4))
|
||||
allocate(int_2e_ao(n_ao,n_ao,n_ao,n_ao))
|
||||
|
||||
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)
|
||||
wr1(ipoint) = final_weight_at_r_vector(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)
|
||||
wr2(ipoint) = final_weight_at_r_vector_extra(ipoint)
|
||||
enddo
|
||||
|
||||
do k = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
@ -138,31 +94,37 @@ subroutine do_work_on_gpu()
|
||||
enddo
|
||||
enddo
|
||||
|
||||
rn(:,:) = nucl_coord(:,:)
|
||||
! ---
|
||||
|
||||
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)
|
||||
|
||||
|
||||
c_bh(:,:) = jBH_c(:,:)
|
||||
m_bh(:,:) = jBH_m(:,:)
|
||||
n_bh(:,:) = jBH_n(:,:)
|
||||
o_bh(:,:) = jBH_o(:,:)
|
||||
|
||||
call wall_time(cuda_time0)
|
||||
print*, ' start CUDA kernel'
|
||||
|
||||
int2_grad1_u12_ao = 0.d0
|
||||
int_2e_ao = 0.d0
|
||||
|
||||
call tc_int_c(nBlocks, blockSize, &
|
||||
n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
|
||||
r1, wr1, r2, wr2, rn, aos_data1, aos_data2, &
|
||||
c_bh, m_bh, n_bh, o_bh, &
|
||||
call tc_int_c(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, &
|
||||
nucl_coord, aos_data1, aos_data2, &
|
||||
jBH_c, jBH_m, jBH_n, jBH_o, &
|
||||
int2_grad1_u12_ao, int_2e_ao)
|
||||
|
||||
call wall_time(cuda_time1)
|
||||
print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0
|
||||
|
||||
deallocate(r1, wr1, r2, wr2, rn)
|
||||
deallocate(aos_data1, aos_data2)
|
||||
deallocate(c_bh, m_bh, n_bh, o_bh)
|
||||
|
||||
! ---
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user