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CuTC integrals: OK

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This commit is contained in:
Abdallah Ammar 2024-08-02 21:16:27 +02:00
parent 76ec02812e
commit 4bd8b710a5
7 changed files with 482 additions and 190 deletions
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11
plugins/local/tc_int/compute_tc_int.irp.f
View File

@ -149,6 +149,7 @@ subroutine provide_int2_grad1_u12_ao()
call wall_time(time1)
print*, ' wall time for int2_grad1_u12_ao (min) = ', (time1-time0) / 60.d0
print*, ' wall time Jastrow derivatives (min) = ', tc / 60.d0
call print_memory_usage()
! ---
@ -156,11 +157,11 @@ subroutine provide_int2_grad1_u12_ao()
! ---
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num))
call wall_time(time1)
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
@ -178,17 +179,16 @@ subroutine provide_int2_grad1_u12_ao()
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
deallocate(c_mat)
call wall_time(time2)
print*, ' wall time of Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
call print_memory_usage()
! ---
call wall_time(time1)
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
do m = 1, 3
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -215,10 +215,12 @@ subroutine provide_int2_grad1_u12_ao()
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
enddo
deallocate(c_mat)
call wall_time(time2)
print*, ' wall time of non-Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
deallocate(c_mat)
call print_memory_usage()
! ---
@ -229,6 +231,7 @@ subroutine provide_int2_grad1_u12_ao()
call wall_time(time2)
print*, ' lower- and upper-triangle of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
call print_memory_usage()
! ---

7
plugins/local/tc_int/compute_tc_int_gpu.irp.f
View File

@ -178,11 +178,11 @@ stop
! ---
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num))
call wall_time(time1)
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
@ -200,7 +200,6 @@ stop
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, int2_grad1_u12_ao%f(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 0.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
deallocate(c_mat)
call wall_time(time2)
print*, ' wall time of Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
@ -210,7 +209,6 @@ stop
call wall_time(time1)
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
do m = 1, 3
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -237,12 +235,13 @@ stop
, int2_grad1_u12_ao%f(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_int_2e_ao(1,1,1,1), ao_num*ao_num)
enddo
deallocate(c_mat)
call wall_time(time2)
print*, ' wall time of non-Hermitian part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
call print_memory_usage()
deallocate(c_mat)
! ---
call wall_time(time1)

49
plugins/local/tc_int/gpu_module.F90 → plugins/local/tc_int/cutc_module.F90
View File

@ -1,5 +1,5 @@
module gpu_module
module cutc_module
use, intrinsic :: iso_c_binding
@ -9,7 +9,8 @@ module gpu_module
! ---
subroutine tc_int_c(nBlocks, blockSize, &
subroutine tc_int_c(nxBlocks, nyBlocks, nzBlocks, &
blockxSize, blockySize, blockzSize, &
n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
r1, wr1, r2, wr2, rn, &
aos_data1, aos_data2, &
@ -17,14 +18,16 @@ module gpu_module
int2_grad1_u12_ao, int_2e_ao) bind(C, name = "tc_int_c")
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), wr1(n_grid1)
real(c_double), intent(in) :: r2(n_grid2,3), wr2(n_grid2)
real(c_double), intent(in) :: rn(n_nuc,3)
real(c_double), intent(in) :: r1(3,n_grid1), wr1(n_grid1)
real(c_double), intent(in) :: r2(3,n_grid2), wr2(n_grid2)
real(c_double), intent(in) :: rn(3,n_nuc)
real(c_double), intent(in) :: aos_data1(n_grid1,n_ao,4)
real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4)
real(c_double), intent(in) :: c_bh(size_bh,n_nuc)
@ -66,8 +69,40 @@ module gpu_module
! ---
subroutine deb_int_2e_ao(nxBlocks, nyBlocks, nzBlocks, &
blockxSize, blockySize, blockzSize, &
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, &
int2_grad1_u12_ao, int_2e_ao) bind(C, name = "deb_int_2e_ao")
import c_int, c_double, c_ptr
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(3,n_grid1), wr1(n_grid1)
real(c_double), intent(in) :: r2(3,n_grid2), wr2(n_grid2)
real(c_double), intent(in) :: rn(3,n_nuc)
real(c_double), intent(in) :: aos_data1(n_grid1,n_ao,4)
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)
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) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4)
real(c_double), intent(out) :: int_2e_ao(n_ao,n_ao,n_ao,n_ao)
end subroutine deb_int_2e_ao
! ---
end interface
end module gpu_module
end module cutc_module

487
plugins/local/tc_int/deb_tc_int_cuda.irp.f
View File

@ -36,7 +36,8 @@ subroutine main()
implicit none
call deb_int2_grad1_u12_ao_gpu()
!call deb_int2_grad1_u12_ao_gpu()
call deb_int_2e_ao_gpu()
return
end
@ -45,7 +46,7 @@ end
subroutine deb_int2_grad1_u12_ao_gpu()
use gpu_module
use cutc_module
implicit none
@ -56,11 +57,10 @@ subroutine deb_int2_grad1_u12_ao_gpu()
double precision :: acc_thr, err_tot, nrm_tot, err_loc
double precision :: time0, time1
double precision :: cuda_time0, cuda_time1
double precision :: cpu_time0, cpu_time1
double precision :: cpu_ttime0, cpu_ttime1
double precision, allocatable :: r1(:,:), r2(:,:), rn(:,:), aos_data2(:,:,:)
double precision, allocatable :: rn(:,:), aos_data2(:,:,:)
double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:)
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:)
@ -73,23 +73,9 @@ subroutine deb_int2_grad1_u12_ao_gpu()
! ---
allocate(r1(n_points_final_grid,3))
allocate(r2(n_points_extra_final_grid,3))
allocate(rn(3,nucl_num))
allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
do ipoint = 1, n_points_final_grid
r1(ipoint,1) = final_grid_points(1,ipoint)
r1(ipoint,2) = final_grid_points(2,ipoint)
r1(ipoint,3) = final_grid_points(3,ipoint)
enddo
do ipoint = 1, n_points_extra_final_grid
r2(ipoint,1) = final_grid_points_extra(1,ipoint)
r2(ipoint,2) = final_grid_points_extra(2,ipoint)
r2(ipoint,3) = final_grid_points_extra(3,ipoint)
enddo
do k = 1, nucl_num
rn(1,k) = nucl_coord(k,1)
rn(2,k) = nucl_coord(k,2)
@ -121,110 +107,387 @@ subroutine deb_int2_grad1_u12_ao_gpu()
allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,4))
call wall_time(cuda_time0)
call deb_int2_grad1_u12_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
final_grid_points, final_grid_points_extra, final_weight_at_r_vector_extra, rn, &
aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, &
int2_grad1_u12_ao_gpu)
call wall_time(cuda_time1)
write(*,"(A,2X,F15.7)") ' wall time for CUDA kernel (sec) = ', (cuda_time1 - cuda_time0)
! ---
allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
call wall_time(cpu_time0)
call wall_time(cpu_ttime0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, i, jpoint) &
!$OMP SHARED (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do i = 1, ao_num
do jpoint = 1, n_points_extra_final_grid
int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(cpu_ttime1)
write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (cpu_ttime1 - cpu_ttime0)
call wall_time(cpu_ttime0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
!$OMP DO
do ipoint = 1, n_points_final_grid
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) &
, grad1_u12(1,ipoint,2) &
, grad1_u12(1,ipoint,3) &
, grad1_u12(1,ipoint,4) )
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(cpu_ttime1)
write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (cpu_ttime1 - cpu_ttime0)
call wall_time(cpu_ttime0)
do m = 1, 4
call dgemm("T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 &
, int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(1,1,m), n_points_extra_final_grid &
, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
enddo
call wall_time(cpu_ttime1)
write(*,"(A,2X,F15.7)") ' wall time for DGEMM (sec) = ', (cpu_ttime1 - cpu_ttime0)
call wall_time(cpu_time1)
write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (cpu_time1 - cpu_time0)
! ---
acc_thr = 1d-12
err_tot = 0.d0
nrm_tot = 0.d0
! 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)
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
View 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
View 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

88
plugins/local/tc_int/write_tc_int_cuda.irp.f
View File

@ -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)
! ---