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Get total memory
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@ -141,7 +141,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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logical :: memory_ok
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memory_ok = .False.
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s = 1.d-2
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s = 0.1d0
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! Inrease s until the arrays fit in memory
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do
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@ -176,7 +176,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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exit
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endif
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if (nq == 0) then
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if ((s > 1.d0).or.(nq == 0)) then
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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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@ -219,10 +219,15 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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stop -1
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endif
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Delta(:,:) = 0.d0
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!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
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!$OMP DO
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do q=1,nq
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Delta(:,q) = 0.d0
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enddo
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!$OMP ENDDO NOWAIT
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!$OMP DO
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do k=1,N
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do p=1,np
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@ -232,7 +237,9 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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Ltmp_q(q,k) = L(Dset(q),k)
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO NOWAIT
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!$OMP BARRIER
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!$OMP DO SCHEDULE(guided)
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do m=1,nq
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@ -4,8 +4,10 @@ BEGIN_PROVIDER [ integer, qp_max_mem ]
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! Maximum memory in Gb
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END_DOC
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character*(128) :: env
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integer, external :: get_total_available_memory
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qp_max_mem = 500
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qp_max_mem = get_total_available_memory()
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call write_int(6,qp_max_mem,'Total available memory (GB)')
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call getenv('QP_MAXMEM',env)
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if (trim(env) /= '') then
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call lock_io()
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@ -122,3 +124,35 @@ subroutine print_memory_usage()
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'.. >>>>> [ RES MEM : ', rss , &
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' GB ] [ VIRT MEM : ', mem, ' GB ] <<<<< ..'
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end
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integer function get_total_available_memory() result(res)
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implicit none
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BEGIN_DOC
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! Returns the total available memory on the current machine
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END_DOC
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character(len=128) :: line
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integer :: status
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integer :: iunit
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integer*8, parameter :: KB = 1024
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integer*8, parameter :: GiB = 1024**3
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integer, external :: getUnitAndOpen
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iunit = getUnitAndOpen('/proc/meminfo','r')
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res = 512
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do
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read(iunit, '(A)', END=10) line
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if (line(1:10) == "MemTotal: ") then
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read(line(11:), *, ERR=20) res
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res = int((res*KB) / GiB,4)
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exit
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20 continue
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end if
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end do
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10 continue
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close(iunit)
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end function get_total_available_memory
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