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Improve memory control
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@ -48,7 +48,7 @@ END_PROVIDER
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integer(omp_lock_kind), allocatable :: lock(:)
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double precision :: rss
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double precision :: mem
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double precision, external :: memory_of_double, memory_of_int
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integer, external :: getUnitAndOpen
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@ -70,16 +70,22 @@ END_PROVIDER
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PROVIDE nucl_coord
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if (.not.do_direct_integrals) then
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if (do_direct_integrals) then
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if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then
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! Trigger providers inside ao_two_e_integral
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continue
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endif
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else
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PROVIDE ao_two_e_integrals_in_map
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endif
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tau = ao_cholesky_threshold
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rss = 6.d0 * memory_of_double(ndim) + &
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6.d0 * memory_of_int(ndim)
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call check_mem(rss, irp_here)
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mem = 6.d0 * memory_of_double(ndim) + 6.d0 * memory_of_int(ndim)
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call check_mem(mem, irp_here)
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call print_memory_usage()
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allocate(L(ndim,1))
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print *, ''
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@ -112,7 +118,7 @@ END_PROVIDER
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enddo
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if (do_direct_integrals) then
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided)
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do i=1,ndim
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D(i) = ao_two_e_integral(addr(1,i), addr(2,i), &
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addr(1,i), addr(2,i))
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@ -175,20 +181,20 @@ END_PROVIDER
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endif
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enddo
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call resident_memory(rss)
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rss = rss &
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call total_memory(mem)
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mem = mem &
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+ np*memory_of_double(nq) &! Delta(np,nq)
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+ (rank+nq)* memory_of_double(ndim) &! L(ndim,rank+nq)
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+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size)
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! Ltmp_q(nq,block_size)
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+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
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if (rss > qp_max_mem) then
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if (mem > qp_max_mem) then
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s = s*2.d0
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else
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exit
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endif
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if ((s > 1.d0).or.(nq == 0)) then
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call print_memory_usage()
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print *, 'Not enough memory. Reduce cholesky threshold'
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stop -1
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endif
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@ -201,6 +207,7 @@ END_PROVIDER
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L_old => L
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allocate(L(ndim,rank+nq), stat=ierr)
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if (ierr /= 0) then
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call print_memory_usage()
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print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
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stop -1
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endif
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@ -215,18 +222,21 @@ END_PROVIDER
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allocate(Delta(np,nq), stat=ierr)
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if (ierr /= 0) then
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call print_memory_usage()
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print *, irp_here, ': allocation failed : (Delta(np,nq))'
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stop -1
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endif
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allocate(Ltmp_p(np,block_size), stat=ierr)
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if (ierr /= 0) then
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call print_memory_usage()
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print *, irp_here, ': allocation failed : (Ltmp_p(np,block_size))'
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stop -1
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endif
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allocate(Ltmp_q(nq,block_size), stat=ierr)
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if (ierr /= 0) then
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call print_memory_usage()
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print *, irp_here, ': allocation failed : (Ltmp_q(nq,block_size))'
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stop -1
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endif
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@ -253,7 +263,7 @@ END_PROVIDER
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!$OMP BARRIER
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!$OMP DO SCHEDULE(guided)
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!$OMP DO SCHEDULE(dynamic)
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do m=1,nq
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call omp_set_lock(lock(m))
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@ -419,6 +429,7 @@ END_PROVIDER
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allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
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if (ierr /= 0) then
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call print_memory_usage()
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print *, irp_here, ': Allocation failed'
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stop -1
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endif
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@ -99,16 +99,15 @@ subroutine check_mem(rss_in,routine)
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END_DOC
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double precision, intent(in) :: rss_in
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character*(*) :: routine
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double precision :: rss
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!$OMP CRITICAL
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call resident_memory(rss)
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rss += rss_in
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if (int(rss)+1 > qp_max_mem) then
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double precision :: mem
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call total_memory(mem)
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mem += rss_in
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if (mem > qp_max_mem) then
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call print_memory_usage()
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print *, 'Not enough memory: aborting in ', routine
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print *, int(rss)+1, ' GB required'
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print *, mem, ' GB required'
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stop -1
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endif
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!$OMP END CRITICAL
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end
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subroutine print_memory_usage()
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