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https://github.com/LCPQ/quantum_package
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results given during iteration
This commit is contained in:
Yann Garniron
parent
4908a68983
commit
e93cd9cf32
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@ -146,6 +146,10 @@ subroutine ZMQ_pt2(pt2)
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double precision :: time0, time
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allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
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sumabove = 0d0
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sum2above = 0d0
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Nabove = 0d0
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provide nproc
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!call random_seed()
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@ -162,95 +166,63 @@ subroutine ZMQ_pt2(pt2)
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time0 = omp_get_wtime()
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print *, "grep - time - avg - err - n_combs"
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do while(.true.)
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call new_parallel_job(zmq_to_qp_run_socket,"pt2")
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call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
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call zmq_set_running(zmq_to_qp_run_socket)
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call create_selection_buffer(1, 1*2, b)
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call new_parallel_job(zmq_to_qp_run_socket,"pt2")
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call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
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call zmq_set_running(zmq_to_qp_run_socket)
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call create_selection_buffer(1, 1*2, b)
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call get_carlo_workbatch(1d-3, computed, comb, Ncomb, tbc)
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generator_per_task = 1 ! tbc(0)/300 + 1
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print *, 'TASKS REVERSED'
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!do i=1,tbc(0),generator_per_task
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do i=1,tbc(0) ! generator_per_task
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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!print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end)
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if(i > 10) then
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integer :: zero
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zero = 0
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write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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else
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do j=1,8
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write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
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call get_carlo_workbatch(1d-2, computed, comb, Ncomb, tbc)
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generator_per_task = 1
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do i=1,tbc(0)
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i_generator_end = min(i+generator_per_task-1, tbc(0))
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if(tbc(i) > 10) then
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integer :: zero
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zero = 0
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write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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end do
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end if
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end do
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else
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do j=1,8
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write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end)
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call add_task_to_taskserver(zmq_to_qp_run_socket,task)
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end do
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end if
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end do
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print *, "tasked"
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call pt2_collector(b, pt2_detail)
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else
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call pt2_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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double precision :: E0, avg, eqt
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call do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
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!END LOOP?
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integer :: tooth
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call get_first_tooth(computed, tooth)
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!print *, "TOOTH ", tooth
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!!! ASSERT
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!do i=1,first_det_of_teeth(tooth)
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! if(not(computed(i))) stop "deter non calc"
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!end do
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!logical :: ok
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!ok = .false.
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!do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)
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! if(not(computed(i))) ok = .true.
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!end do
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!if(not(ok)) stop "not OK..."
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!!!!!
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double precision :: prop
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if(Nabove(tooth) >= 30) then
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E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
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prop = prop / weight(first_det_of_teeth(tooth))
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E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
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avg = E0 + (sumabove(tooth) / Nabove(tooth))
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eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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time = omp_get_wtime()
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print "(A, 5(E15.7))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth)
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else
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print *, Nabove(tooth), "< 30 combs"
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end if
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tbc(0) = 0
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print *, "tasked"
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove)
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else
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call pt2_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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tbc(0) = 0
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end do
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pt2 = 0d0
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end subroutine
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
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subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
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integer, intent(in) :: tbc(0:N_det_generators), Ncomb
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logical, intent(in) :: computed(N_det_generators)
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double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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integer :: i, dets(comb_teeth)
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double precision :: myVal, myVal2
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do i=1,Ncomb
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mainLoop : do i=1,Ncomb
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call get_comb(comb(i), dets)
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do j=1,comb_teeth
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if(not(computed(dets(j)))) then
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exit mainLoop
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end if
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end do
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myVal = 0d0
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myVal2 = 0d0
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do j=comb_teeth,1,-1
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@ -259,7 +231,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove)
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sum2above(j) += myVal**2
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Nabove(j) += 1
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end do
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end do
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end do mainLoop
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end subroutine
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@ -328,15 +300,22 @@ subroutine pt2_slave_inproc(i)
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call run_pt2_slave(1,i,ci_electronic_energy)
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end
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subroutine pt2_collector(b, pt2_detail)
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subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove)
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use f77_zmq
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use selection_types
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use bitmasks
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implicit none
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integer, intent(in) :: Ncomb
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double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
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double precision, intent(in) :: comb(Ncomb)
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logical, intent(inout) :: computed(N_det_generators)
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integer, intent(in) :: tbc(0:N_det_generators)
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double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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type(selection_buffer), intent(inout) :: b
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double precision, intent(inout) :: pt2_detail(N_states, N_det)
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double precision :: pt2_mwen(N_states, N_det)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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@ -351,23 +330,43 @@ subroutine pt2_collector(b, pt2_detail)
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integer, allocatable :: task_id(:)
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integer :: done, Nindex
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integer, allocatable :: index(:)
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real :: time, time0
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double precision :: time, time0, timeLast
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double precision, external :: omp_get_wtime
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integer :: tooth, firstTBDcomb, orgTBDcomb
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integer, allocatable :: parts_to_get(:)
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logical, allocatable :: actually_computed(:)
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allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
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actually_computed = computed
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parts_to_get(:) = 1
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parts_to_get(1:10) = 8
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do i=1,tbc(0)
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actually_computed(tbc(i)) = .false.
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end do
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orgTBDcomb = Nabove(1)
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firstTBDcomb = 1
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
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done = 0
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more = 1
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!pt2_detail = 0d0
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call CPU_TIME(time0)
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do while (more == 1)
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time0 = omp_get_wtime()
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timeLast = time0
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pullLoop : do while (more == 1)
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call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
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do i=1,Nindex
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pt2_detail(:, index(i)) += pt2_mwen(:,i)
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parts_to_get(index(i)) -= 1
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if(parts_to_get(index(i)) < 0) then
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stop "PARTS ??"
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end if
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if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
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end do
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!do i=1, N
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! call add_to_selection_buffer(b, det(1,1,i), val(i))
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!end do
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do i=1, ntask
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if(task_id(i) == 0) then
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@ -376,9 +375,35 @@ subroutine pt2_collector(b, pt2_detail)
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
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end do
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done += ntask
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call CPU_TIME(time)
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! print *, "DONE" , done, time - time0
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end do
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time = omp_get_wtime()
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if(time - timeLast > 30.0 .or. more /= 1) then
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timeLast = time
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do i=1, first_det_of_teeth(1)-1
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if(not(actually_computed(i))) then
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print *, "PT2 : deterministic part not finished"
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cycle pullLoop
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end if
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end do
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double precision :: E0, avg, eqt, prop
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call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
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firstTBDcomb = Nabove(1) - orgTBDcomb + 1
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if(Nabove(1) < 2.0) cycle
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call get_first_tooth(actually_computed, tooth)
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E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1))
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prop = prop / weight(first_det_of_teeth(tooth))
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E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
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avg = E0 + (sumabove(tooth) / Nabove(tooth))
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eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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time = omp_get_wtime()
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print "(A, 5(E15.7))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth)
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end if
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end do pullLoop
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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@ -510,9 +535,9 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
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comb(i) = comb(i) * comb_step
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call add_comb(comb(i), computed, tbc, myWorkload)
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Ncomb = i
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if(myWorkload > maxWorkload .and. i >= 50) exit
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if(myWorkload > maxWorkload .and. i >= 100) exit
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end do
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call reorder_tbc(tbc)
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!call reorder_tbc(tbc)
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end subroutine
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