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issue with linking with CUDA

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Abdallah Ammar 2024-06-29 01:15:47 +02:00
parent 461e2164f8
commit 73066b4ac5
5 changed files with 329 additions and 37 deletions
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157
plugins/local/tc_int/compute_tc_int_gpu.irp.f Normal file
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! ---
subroutine provide_int2_grad1_u12_ao_gpu()
use gpu_module
BEGIN_DOC
!
! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2)
! int2_grad1_u12_ao(i,j,ipoint,4) = \int dr2 [-(1/2) [\grad1 u(r1,r2)]^2] \chi_i(r2) \chi_j(r2)
!
!
! tc_int_2e_ao(k,i,l,j) = (ki|V^TC(r_12)|lj)
! = <lk| V^TC(r_12) |ji> where V^TC(r_12) is the total TC operator
! = tc_grad_and_lapl_ao(k,i,l,j) + tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
! where:
!
! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
! = -1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 (-1) \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
!
! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
!
! ao_two_e_coul(k,i,l,j) = < l k | 1/r12 | j i > = ( k i | 1/r12 | l j )
!
END_DOC
implicit none
integer :: i, j, k, l, m, ipoint, jpoint
integer :: n_blocks, n_rest, n_pass
integer :: i_blocks, i_rest, i_pass, ii
double precision :: mem, n_double
double precision :: weight1, ao_k_r, ao_i_r
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
double precision :: time0, time1, time2, tc1, tc2, tc
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:), tc_int_2e_ao(:,:,:,:)
double precision, allocatable :: tmp(:,:,:), c_mat(:,:,:), tmp_grad1_u12(:,:,:)
double precision, external :: get_ao_two_e_integral
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
PROVIDE final_weight_at_r_vector aos_grad_in_r_array_transp_bis final_weight_at_r_vector aos_in_r_array_transp
print*, ' start provide_int2_grad1_u12_ao_gpu ...'
call wall_time(time0)
call total_memory(mem)
mem = max(1.d0, qp_max_mem - mem)
n_double = mem * 1.d8
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
n_rest = int(mod(n_points_final_grid, n_blocks))
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
call write_int(6, n_pass, 'Number of passes')
call write_int(6, n_blocks, 'Size of the blocks')
call write_int(6, n_rest, 'Size of the last block')
! ---
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num))
double precision, allocatable :: aos_data1(:,:,:)
double precision, allocatable :: aos_data2(:,:,:)
allocate(aos_data1(n_points_final_grid,ao_num,4))
allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
aos_data1(ipoint,k,1) = aos_in_r_array(i,ipoint)
aos_data1(ipoint,k,2) = aos_grad_in_r_array(i,ipoint,1)
aos_data1(ipoint,k,3) = aos_grad_in_r_array(i,ipoint,2)
aos_data1(ipoint,k,4) = aos_grad_in_r_array(i,ipoint,3)
enddo
do ipoint = 1, n_points_extra_final_grid
aos_data1(ipoint,k,1) = aos_in_r_array_extra(i,ipoint)
aos_data1(ipoint,k,2) = aos_grad_in_r_array_extra(i,ipoint,1)
aos_data1(ipoint,k,3) = aos_grad_in_r_array_extra(i,ipoint,2)
aos_data1(ipoint,k,4) = aos_grad_in_r_array_extra(i,ipoint,3)
enddo
enddo
call tc_int_bh(n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, &
jBH_size, jBH_m, jBH_n, jBH_o, jBH_c, &
final_grid_points, final_grid_points_extra, nucl_coord, &
final_weight_at_r_vector, final_weight_at_r_vector_extra, &
aos_data1, aos_data2, int2_grad1_u12_ao, tc_int_2e_ao)
! ---
call wall_time(time1)
PROVIDE ao_integrals_map
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(ao_num, tc_int_2e_ao, ao_integrals_map) &
!$OMP PRIVATE(i, j, k, l)
!$OMP DO COLLAPSE(3)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
! < 1:i, 2:j | 1:k, 2:l >
tc_int_2e_ao(k,i,l,j) = tc_int_2e_ao(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(time2)
print*, ' wall time of Coulomb part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
call print_memory_usage()
! ---
print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
call ezfio_set_work_empty(.False.)
write(11) int2_grad1_u12_ao(:,:,:,1:3)
close(11)
print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
call ezfio_set_work_empty(.False.)
do i = 1, ao_num
write(11) tc_int_2e_ao(:,:,:,i)
enddo
close(11)
! ----
deallocate(int2_grad1_u12_ao)
deallocate(tc_int_2e_ao)
call wall_time(time2)
print*, ' wall time for tc_int_2e_ao (min) = ', (time2-time1) / 60.d0
call print_memory_usage()
! ---
call wall_time(time1)
print*, ' wall time for TC-integrals (min) = ', (time1-time0) / 60.d0
return
end
! ---

2
plugins/local/tc_int/gpu.c Normal file
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38
plugins/local/tc_int/gpu_module.F90 Normal file
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! ---
module gpu_module
use iso_c_binding
implicit none
interface
subroutine tc_int_bh(n_grid1, n_grid2, ao_num, n_nuc, &
size_bh, m_bh, n_bh, o_bh, c_bh, &
r1, r2, rn, wr1, wr2, aos_data1, &
aos_data2, int2_grad1_u12, tc_int_2e_ao) bind(C)
import c_int, c_double
integer(c_int), intent(in), value :: n_grid1, n_grid2, ao_num, n_nuc, size_bh
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(in) :: c_bh(size_bh,n_nuc)
real(c_double), intent(in) :: r1(n_grid1,3), r2(n_grid2,3)
real(c_double), intent(in) :: rn(n_nuc,3)
real(c_double), intent(in) :: wr1(n_grid1), wr2(n_grid2)
real(c_double), intent(in) :: aos_data1(n_grid1,ao_num,4), aos_data2(n_grid2,ao_num,4)
real(c_double), intent(out) :: int2_grad1_u12(n_grid1,ao_num,ao_num,4)
real(c_double), intent(out) :: tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num)
end subroutine
end interface
end module
! ---

56
plugins/local/tc_int/write_tc_int_gpu.irp.f Normal file
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! ---
program write_tc_int_gpu
implicit none
print *, ' j2e_type = ', j2e_type
print *, ' j1e_type = ', j1e_type
print *, ' env_type = ', env_type
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
call main()
end
! ---
subroutine main()
implicit none
PROVIDE io_tc_integ
print*, 'io_tc_integ = ', io_tc_integ
if(io_tc_integ .ne. "Write") then
print*, 'io_tc_integ != Write'
print*, io_tc_integ
stop
endif
call provide_int2_grad1_u12_ao_gpu()
call ezfio_set_tc_keywords_io_tc_integ('Read')
end
! ---

53
src/dft_utils_in_r/ao_in_r.irp.f
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@ -53,18 +53,21 @@ END_PROVIDER
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
BEGIN_DOC
!
! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
!
! k = 1 : x, k= 2, y, k 3, z
!
END_DOC
implicit none
integer :: i,j,m
integer :: i, j, m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,aos_array,aos_grad_array,j,m) &
!$OMP PRIVATE (i,j,m,r,aos_array,aos_grad_array) &
!$OMP SHARED(aos_grad_in_r_array,n_points_final_grid,ao_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
@ -79,8 +82,9 @@ BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_gri
enddo
!$OMP END PARALLEL DO
END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp, (3,ao_num,n_points_final_grid)]
@ -205,18 +209,53 @@ BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_gri
END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_extra_transp, (n_points_extra_final_grid,ao_num)]
implicit none
! ---
BEGIN_PROVIDER[double precision, aos_in_r_array_extra_transp, (n_points_extra_final_grid,ao_num)]
BEGIN_DOC
! aos_in_r_array_extra_transp(i,j) = value of the jth ao on the ith grid point
END_DOC
integer :: i,j
implicit none
integer :: i, j
double precision :: aos_array(ao_num), r(3)
do i = 1, n_points_extra_final_grid
do j = 1, ao_num
aos_in_r_array_extra_transp(i,j) = aos_in_r_array_extra(j,i)
enddo
enddo
END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_extra, (ao_num,n_points_extra_final_grid,3)]
implicit none
integer :: i, j, m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,j,m,r,aos_array,aos_grad_array) &
!$OMP SHARED(aos_grad_in_r_array_extra,n_points_extra_final_grid,ao_num,final_grid_points_extra)
do i = 1, n_points_extra_final_grid
r(1) = final_grid_points_extra(1,i)
r(2) = final_grid_points_extra(2,i)
r(3) = final_grid_points_extra(3,i)
call give_all_aos_and_grad_at_r(r, aos_array, aos_grad_array)
do m = 1, 3
do j = 1, ao_num
aos_grad_in_r_array_extra(j,i,m) = aos_grad_array(m,j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
! ---