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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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This commit is contained in:
Anthony Scemama 2024-06-20 17:27:24 +02:00
commit 42746e17ef
4 changed files with 135 additions and 139 deletions
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241
src/ao_two_e_ints/cholesky.irp.f
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@ -34,17 +34,16 @@ END_PROVIDER
integer*8 :: ndim8
integer :: rank
double precision :: tau, tau2
double precision, pointer :: L(:,:), Delta(:,:)
double precision, pointer :: L(:,:)
double precision :: s
double precision :: dscale, dscale_tmp
double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:)
double precision, allocatable :: D(:), Ltmp_p(:,:), Ltmp_q(:,:), D_sorted(:), Delta_col(:), Delta(:,:)
integer, allocatable :: addr1(:), addr2(:)
integer*8, allocatable :: Lset(:), Dset(:), addr3(:)
integer*8, allocatable :: Lset(:), Dset(:)
logical, allocatable :: computed(:)
integer :: i,j,k,m,p,q, dj, p2, q2
integer :: i,j,k,m,p,q, dj, p2, q2, ii, jj
integer*8 :: i8, j8, p8, qj8, rank_max, np8
integer :: N, np, nq
@ -67,9 +66,8 @@ END_PROVIDER
type(c_ptr) :: c_pointer(2)
integer :: fd(2)
logical :: delta_on_disk
PROVIDE nproc
PROVIDE nproc ao_cholesky_threshold do_direct_integrals qp_max_mem
PROVIDE nucl_coord ao_two_e_integral_schwartz
call set_multiple_levels_omp(.False.)
@ -89,19 +87,8 @@ END_PROVIDER
else
PROVIDE nucl_coord ao_two_e_integral_schwartz
call set_multiple_levels_omp(.False.)
call resident_memory(mem0)
rank_max = min(ndim8,(qp_max_mem*1024_8*1024_8*1024_8/8_8)/ndim8)
call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
! Deleting the file while it is open makes the file invisible on the filesystem,
! and automatically deleted, even if the program crashes
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_tmp', 'R')
close(iunit,status='delete')
if (do_direct_integrals) then
if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then
! Trigger providers inside ao_two_e_integral
@ -114,8 +101,12 @@ END_PROVIDER
tau = ao_cholesky_threshold
tau2 = tau*tau
mem = 6.d0 * memory_of_double8(ndim8) + 6.d0 * memory_of_int8(ndim8)
call check_mem(mem, irp_here)
rank = 0
allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8))
allocate( addr1(ndim8), addr2(ndim8), Delta_col(ndim8), computed(ndim8) )
call resident_memory(mem0)
call print_memory_usage()
@ -128,59 +119,58 @@ END_PROVIDER
print *, '============ ============='
rank = 0
allocate( D(ndim8), Lset(ndim8), Dset(ndim8), D_sorted(ndim8))
allocate( addr1(ndim8), addr2(ndim8), addr3(ndim8) )
!print *, 'allocate : (D(ndim8))', memory_of_int8(ndim8)
!print *, 'allocate : (Lset(ndim8))', memory_of_int8(ndim8)
!print *, 'allocate : (Dset(ndim8))', memory_of_int8(ndim8)
!print *, 'allocate : (4,addr(ndim8))', memory_of_int8(4_8*ndim8)
! 1.
k=0
i8=0
do j=1,ao_num
do i=1,ao_num
k = k+1
addr1(k) = i
addr2(k) = j
addr3(k) = (i-1)*ao_num + j
i8 = i8+1
addr1(i8) = i
addr2(i8) = j
enddo
enddo
if (do_direct_integrals) then
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,16)
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
do i8=ndim8,1,-1
D(i8) = ao_two_e_integral(addr1(i8), addr2(i8), &
addr1(i8), addr2(i8))
enddo
!$OMP END PARALLEL DO
else
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,16)
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(dynamic,21)
do i8=ndim8,1,-1
D(i8) = get_ao_two_e_integral(addr1(i8), addr1(i8), &
addr2(i8), addr2(i8), &
ao_integrals_map)
addr2(i8), addr2(i8), ao_integrals_map)
enddo
!$OMP END PARALLEL DO
endif
D_sorted(:) = -D(:)
call dsort_noidx_big(D_sorted,ndim8)
D_sorted(:) = dabs(D_sorted(:))
D_sorted(:) = -D_sorted(:)
Dmax = D_sorted(1)
! 2.
dscale = 1.d0
dscale_tmp = dscale*dscale*Dmax
np8=0_8
do p8=1,ndim8
if ( dscale_tmp*D(p8) > tau2 ) then
if ( Dmax*D(p8) >= tau2 ) then
np8 = np8+1_8
Lset(np8) = p8
endif
enddo
np = np8
if (np <= 0) stop 'np<=0'
if (np > ndim8) stop 'np>ndim8'
rank_max = min(np,20*elec_num*elec_num)
call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))
! Deleting the file while it is open makes the file invisible on the filesystem,
! and automatically deleted, even if the program crashes
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao_tmp', 'R')
close(iunit,status='delete')
! 3.
N = 0
@ -188,82 +178,66 @@ END_PROVIDER
! 4.
i = 0
mem = memory_of_double(np) & ! Delta(np,nq)
+ (np+1)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
! call check_mem(mem)
! 5.
do while ( (Dmax > tau).and.(rank*1_8 < min(ndim8,rank_max)) )
do while ( (Dmax > tau).and.(np > 0) )
! a.
i = i+1
! Inrease s until the arrays fit in memory
s = 0.01d0
block_size = max(N,24)
! Determine nq so that Delta fits in memory
s = 0.1d0
Dmin = max(s*Dmax,tau)
do nq=2,np-1
if (D_sorted(nq) < Dmin) exit
enddo
do while (.True.)
! b.
Dmin = max(s*Dmax,tau)
mem = mem0 &
+ np*memory_of_double(nq) & ! Delta(np,nq)
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
! c.
nq=0
do p=1,np
if ( D(Lset(p)) > Dmin ) then
nq = nq+1
Dset(nq) = Lset(p)
endif
enddo
mem = mem0 &
+ np*memory_of_double(nq)
!print *, 'mem = ', mem
if (mem > qp_max_mem/2) then
s = s*2.d0
if (mem > qp_max_mem*0.5d0) then
Dmin = D_sorted(nq/2)
do ii=nq/2,np-1
if (D_sorted(ii) < Dmin) then
nq = ii
exit
endif
enddo
else
exit
endif
if ((s > 1.d0).or.(nq == 0)) then
call print_memory_usage()
print *, 'Required peak memory: ', mem, 'Gb'
call resident_memory(mem)
print *, 'Already used memory: ', mem, 'Gb'
print *, 'Not enough memory. Reduce cholesky threshold'
stop -1
endif
enddo
!call print_memory_usage
!print *, 'np, nq, Predicted memory: ', np, nq, mem
if (s > 0.1d0) then
exit
endif
if (nq <= 0) then
print *, nq
stop 'bug in cholesky: nq <= 0'
endif
Dmin = D_sorted(nq)
nq=0
do p=1,np
if ( D(Lset(p)) >= Dmin ) then
nq = nq+1
Dset(nq) = Lset(p)
endif
enddo
! d., e.
mem = mem0 &
+ memory_of_int(nq) &! computed(nq)
+ np*memory_of_int(nq) &! computed(nq)
+ memory_of_double(np) &! Delta_col(np)
+ 7*memory_of_double8(ndim8) &! D, Lset, Dset, D_sorted, addr[1-3]
+ np*memory_of_double(nq) &! Delta(np,nq)
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
if (mem > qp_max_mem) then
call mmap(trim(ezfio_work_dir)//'cholesky_delta', (/ np*1_8, nq*1_8 /), 8, fd(2), .False., .True., c_pointer(2))
call c_f_pointer(c_pointer(2), Delta, (/ np, nq /))
! Deleting the file while it is open makes the file invisible on the filesystem,
! and automatically deleted, even if the program crashes
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_delta', 'R')
close(iunit,status='delete')
delta_on_disk = .True.
else
allocate(Delta(np,nq))
delta_on_disk = .False.
endif
!print *, delta_on_disk
allocate(Delta_col(np))
allocate(Delta(np,nq))
allocate(Ltmp_p(np,block_size), stat=ierr)
!print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double8(np*block_size*1_8), np, block_size
if (ierr /= 0) then
call print_memory_usage()
@ -272,7 +246,6 @@ END_PROVIDER
endif
allocate(Ltmp_q(nq,block_size), stat=ierr)
!print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double8(nq*block_size*1_8), nq, block_size
if (ierr /= 0) then
call print_memory_usage()
@ -281,11 +254,9 @@ END_PROVIDER
endif
allocate(computed(nq))
computed(:) = .False.
computed(1:nq) = .False.
!print *, 'N, rank, block_size', N, rank, block_size
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q)
do k=1,N
!$OMP DO
@ -304,16 +275,18 @@ END_PROVIDER
!$OMP END PARALLEL
if (N>0) then
call dgemm('N','T', np, nq, N, -1.d0, &
Ltmp_p, np, Ltmp_q, nq, 0.d0, Delta, np)
call dgemm('N', 'T', np, nq, N, -1.d0, &
Ltmp_p(1,1), np, Ltmp_q(1,1), nq, 0.d0, Delta, np)
else
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j) SCHEDULE(static,1)
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(q,j)
do q=1,nq
do j=1,np
Delta(j,q) = 0.d0
enddo
Delta(:,q) = 0.d0
enddo
!$OMP END PARALLEL DO
endif
! f.
@ -328,13 +301,21 @@ END_PROVIDER
do j=1,nq
if ( (Qmax <= Dmin).or.(N+j*1_8 > ndim8) ) exit
! i.
rank = N+j
if (rank == rank_max) then
print *, 'cholesky: rank_max reached'
exit
endif
if (iblock == block_size) then
call dgemm('N','T',np,nq,block_size,-1.d0, &
call dgemm('N','T',np,nq,block_size,-1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
iblock = 0
iblock = 0
endif
! ii.
@ -361,26 +342,25 @@ END_PROVIDER
if (do_direct_integrals) then
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,21)
do k=1,np
Delta_col(k) = 0.d0
if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
addr2(Lset(k)), addr2(Dset(m)) ) ) then
Delta_col(k) = &
ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),&
addr1(Dset(m)), addr2(Dset(m)))
else
Delta_col(k) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
else
PROVIDE ao_integrals_map
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(dynamic,21)
do k=1,np
Delta_col(k) = 0.d0
if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
addr2(Lset(k)), addr2(Dset(m)) ) ) then
Delta_col(k) = &
get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),&
addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map)
else
Delta_col(k) = 0.d0
endif
enddo
!$OMP END PARALLEL DO
@ -430,30 +410,23 @@ END_PROVIDER
print '(I10, 4X, ES12.3)', rank, Qmax
deallocate(Delta_col)
deallocate(Ltmp_p)
deallocate(Ltmp_q)
deallocate(computed)
if (delta_on_disk) then
call munmap( (/ np*1_8, nq*1_8 /), 8, fd(2), c_pointer(2) )
else
deallocate(Delta)
endif
deallocate(Delta)
! i.
N = rank
! j.
Dmax = D(Lset(1))
do p=1,np
Dmax = max(Dmax, D(Lset(p)))
enddo
D_sorted(:) = -D(:)
call dsort_noidx_big(D_sorted,ndim8)
D_sorted(:) = -D_sorted(:)
Dmax = D_sorted(1)
dscale = 1.d0
dscale_tmp = dscale*dscale*Dmax
np8=0_8
do p8=1,ndim8
if ( dscale_tmp*D(p8) > tau2 ) then
if ( Dmax*D(p8) >= tau2 ) then
np8 = np8+1_8
Lset(np8) = p8
endif
@ -466,8 +439,11 @@ END_PROVIDER
print *, '============ ============='
print *, ''
deallocate( D, Lset, Dset, D_sorted )
deallocate( addr1, addr2, Delta_col, computed )
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
!print *, 'allocate : cholesky_ao(ao_num,ao_num,rank)', memory_of_double8(ao_num*ao_num*rank*1_8)
if (ierr /= 0) then
call print_memory_usage()
@ -479,7 +455,7 @@ END_PROVIDER
!$OMP PARALLEL DO PRIVATE(k,j)
do k=1,rank
do j=1,ao_num
cholesky_ao(1:ao_num,j,k) = L((j-1)*ao_num+1:j*ao_num,k)
cholesky_ao(1:ao_num,j,k) = L((j-1_8)*ao_num+1_8:1_8*j*ao_num,k)
enddo
enddo
!$OMP END PARALLEL DO
@ -504,5 +480,6 @@ END_PROVIDER
call wall_time(wall1)
print*,'Time to provide AO cholesky vectors = ',(wall1-wall0)/60.d0, ' min'
END_PROVIDER

2
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -18,6 +18,8 @@ subroutine run_ccsd_space_orb
integer(bit_kind) :: det(N_int,2)
integer :: nO, nV, nOa, nVa
call set_multiple_levels_omp(.False.)
if (do_ao_cholesky) then
PROVIDE cholesky_mo_transp
FREE cholesky_ao

21
src/hartree_fock/fock_matrix_hf.irp.f
View File

@ -194,17 +194,28 @@ END_PROVIDER
endif
double precision :: rss
double precision :: rss, mem0, mem
double precision :: memory_of_double
integer :: iblock
integer, parameter :: block_size = 32
integer :: block_size
call resident_memory(mem0)
block_size = 1024
rss = memory_of_double(2.d0*ao_num*ao_num)
do
mem = mem0 + block_size*rss
if ( (block_size < 2).or.(mem < qp_max_mem) ) exit
block_size = block_size/2
enddo
call check_mem(block_size*rss, irp_here)
rss = memory_of_double(ao_num*ao_num)
call check_mem(2.d0*block_size*rss, irp_here)
allocate(X2(ao_num,ao_num,block_size,2))
allocate(X3(ao_num,block_size,ao_num,2))
! ao_two_e_integral_alpha_chol (l,s) -= cholesky_ao(l,m,j) * SCF_density_matrix_ao_beta (m,n) * cholesky_ao(n,s,j)
do iblock=1,cholesky_ao_num,block_size

10
src/utils/fortran_mmap.c
View File

@ -40,7 +40,7 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
exit(EXIT_FAILURE);
}
result = write(fd, "", 1);
result = write(fd, " ", 1);
if (result != 1) {
close(fd);
printf("%s:\n", filename);
@ -49,7 +49,13 @@ void* mmap_fortran(char* filename, size_t bytes, int* file_descr, int read_only,
}
if (single_node == 1) {
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK, fd, 0);
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
/*
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE | MAP_POPULATE | MAP_NONBLOCK | MAP_NORESERVE, fd, 0);
if (map == MAP_FAILED) {
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_PRIVATE, fd, 0);
}
*/
} else {
map = mmap(NULL, bytes, PROT_READ | PROT_WRITE, MAP_SHARED, fd, 0);
}