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Separated gpu and gpu_arch
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parent
a9d2f0e188
commit
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8
configure
vendored
8
configure
vendored
@ -115,19 +115,19 @@ while getopts "d:c:i:g:h" c ; do
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done
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# Handle GPU acceleration
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rm -f ${QP_ROOT}/src/gpu
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rm -f ${QP_ROOT}/src/gpu_arch
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case "$GPU" in
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amd) # Nvidia
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echo "Activating AMD GPU acceleration"
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ln -s ${QP_ROOT}/src/gpu_amd ${QP_ROOT}/src/gpu
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ln -s ${QP_ROOT}/src/gpu_amd ${QP_ROOT}/src/gpu_arch
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;;
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nvidia) # Nvidia
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echo "Activating Nvidia GPU acceleration"
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ln -s ${QP_ROOT}/src/gpu_nvidia ${QP_ROOT}/src/gpu
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ln -s ${QP_ROOT}/src/gpu_nvidia ${QP_ROOT}/src/gpu_arch
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;;
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*) # No Acceleration
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echo "Disabling GPU acceleration"
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ln -s ${QP_ROOT}/src/gpu_x86 ${QP_ROOT}/src/gpu
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ln -s ${QP_ROOT}/src/gpu_x86 ${QP_ROOT}/src/gpu_arch
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;;
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esac
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@ -1,2 +1,3 @@
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gpu
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hartree_fock
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utils_cc
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@ -1,4 +1,5 @@
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subroutine run_ccsd_space_orb
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use gpu
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implicit none
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@ -11,7 +12,7 @@ subroutine run_ccsd_space_orb
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double precision, allocatable :: t2(:,:,:,:), r2(:,:,:,:), tau(:,:,:,:), tau_x(:,:,:,:)
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double precision, allocatable :: t1(:,:), r1(:,:)
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double precision, allocatable :: H_oo(:,:), H_vv(:,:), H_vo(:,:)
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double precision, pointer :: H_oo, H_vv, H_vo
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double precision, allocatable :: all_err(:,:), all_t(:,:)
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integer, allocatable :: list_occ(:), list_vir(:)
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@ -55,7 +56,10 @@ subroutine run_ccsd_space_orb
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allocate(tau(nO,nO,nV,nV))
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allocate(tau_x(nO,nO,nV,nV))
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allocate(t1(nO,nV), r1(nO,nV))
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allocate(H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO))
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call gpu_allocate_double(H_oo, (/ nO, nO /) )
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call gpu_allocate_double(H_vv, (/ nV, nV /) )
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call gpu_allocate_double(H_vo, (/ nV, nO /) )
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if (cc_update_method == 'diis') then
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double precision :: rss, diis_mem, extra_mem
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@ -191,7 +195,11 @@ subroutine run_ccsd_space_orb
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deallocate(all_err,all_t)
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endif
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deallocate(H_vv,H_oo,H_vo,r1,r2,tau)
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call gpu_deallocate_double(H_oo)
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call gpu_deallocate_double(H_vv)
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call gpu_deallocate_double(H_vo)
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deallocate(r1,r2,tau)
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! CCSD(T)
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double precision :: e_t, e_t_err
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1
src/gpu/NEED
Normal file
1
src/gpu/NEED
Normal file
@ -0,0 +1 @@
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gpu_arch
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src/gpu/README.rst
Normal file
6
src/gpu/README.rst
Normal file
@ -0,0 +1,6 @@
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===
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gpu
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===
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Bindings for GPU routines (architecture independent).
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Architecture-dependent files are in gpu_arch.
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@ -1,5 +1,5 @@
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module gpu
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use, intrinsic :: iso_c_binding, only : c_int32_t, c_int64_t, c_double, c_size_t, c_char
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use, intrinsic :: iso_c_binding
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implicit none
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interface
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@ -17,7 +17,7 @@ module gpu
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integer(c_int64_t), value :: n
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end subroutine
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subroutine gpu_free_c(ptr) bind(C, name='gpu_free')
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subroutine gpu_deallocate_c(ptr) bind(C, name='gpu_deallocate')
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import
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type(c_ptr) :: ptr
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end subroutine
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@ -89,53 +89,54 @@ module gpu
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end interface
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contains
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subroutine gpu_allocate_double(ptr, s)
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implicit none
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double precision, pointer, intent(inout) :: ptr
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integer, intent(in) :: s(:)
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type(c_ptr) :: cptr
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call gpu_allocate_c(cptr, sum(s*1_8)*8_8)
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call c_f_pointer(cptr, ptr, s)
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end subroutine
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subroutine gpu_deallocate_double(ptr)
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implicit none
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double precision, pointer, intent(inout) :: ptr
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type(c_ptr) :: cptr
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cptr = c_loc(ptr)
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call gpu_deallocate(cptr)
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NULLIFY(ptr)
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end subroutine
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end module
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subroutine gpu_allocate_double(ptr, s)
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use gpu
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implicit none
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double precision, pointer, intent(inout) :: ptr
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integer*8, intent(in) :: s(*)
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type(c_ptr) :: cptr
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call gpu_allocate_c(cptr, sum(s)*8_8)
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call c_f_pointer(cptr, ptr, s)
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end subroutine
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subroutine gpu_free_double(ptr)
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use gpu
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implicit none
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double precision, pointer, intent(inout) :: ptr
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type(c_ptr) :: cptr
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cptr = cloc(ptr)
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call gpu_free(cptr)
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NULLIFY(ptr)
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end subroutine
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subroutine gpu_upload_double(cpu_ptr, gpu_ptr, n)
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use gpu
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implicit none
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double precision, intent(in) :: cpu_ptr(*)
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double precision, intent(out) :: gpu_ptr(*)
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double precision, intent(in) :: gpu_ptr(*)
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integer(c_int64_t), intent(in) :: n
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call gpu_upload_c(cpu_ptr, gpu_ptr, 8_8*n)
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call gpu_upload_c(c_loc(cpu_ptr), c_loc(gpu_ptr), 8_8*n)
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end subroutine
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subroutine gpu_download_double(gpu_ptr, cpu_ptr, n)
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use gpu
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implicit none
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double precision, intent(in) :: gpu_ptr(*)
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double precision, intent(out) :: cpu_ptr(*)
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double precision, intent(in) :: cpu_ptr(*)
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integer(c_int64_t), intent(in) :: n
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call gpu_download_c(gpu_ptr, cpu_ptr, 8_8*n)
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call gpu_download_c(c_loc(gpu_ptr), c_loc(cpu_ptr), 8_8*n)
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end subroutine
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subroutine gpu_copy_double(gpu_ptr_src, gpu_ptr_dest, n)
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use gpu
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implicit none
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double precision, intent(in) :: gpu_ptr_src(*)
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double precision, intent(out) :: gpu_ptr_dest(*)
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double precision, intent(in) :: gpu_ptr_dest(*)
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integer(c_int64_t), intent(in) :: n
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call gpu_copy_c(gpu_ptr_src, gpu_ptr_dest, 8_8*n)
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call gpu_copy_c(c_loc(gpu_ptr_src), c_loc(gpu_ptr_dest), 8_8*n)
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end subroutine
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@ -25,7 +25,7 @@ void gpu_allocate(void** ptr, const int64_t n) {
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}
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}
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void gpu_free(void** ptr) {
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void gpu_deallocate(void** ptr) {
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free(*ptr);
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*ptr = NULL;
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}
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