diff --git a/plugins/Full_CI_ZMQ/fci_routines.irp.f b/plugins/Full_CI_ZMQ/fci_routines.irp.f index d285912a..6eaabbd7 100644 --- a/plugins/Full_CI_ZMQ/fci_routines.irp.f +++ b/plugins/Full_CI_ZMQ/fci_routines.irp.f @@ -56,12 +56,6 @@ subroutine selection_slave_inproc(i) call run_selection_slave(1,i,ci_electronic_energy) end -subroutine pt2_slave_inproc(i) - implicit none - integer, intent(in) :: i - - call run_pt2_slave(1,i,ci_electronic_energy) -end subroutine selection_collector(b, pt2) use f77_zmq diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 47651e22..186af429 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -1,3 +1,10 @@ + + BEGIN_PROVIDER [ integer, fragment_count ] +&BEGIN_PROVIDER [ integer, fragment_first ] + fragment_count = 8 + fragment_first = 4 +END_PROVIDER + subroutine ZMQ_pt2(pt2,relative_error) use f77_zmq use selection_types @@ -54,13 +61,13 @@ subroutine ZMQ_pt2(pt2,relative_error) generator_per_task = 1 do i=1,tbc(0) i_generator_end = min(i+generator_per_task-1, tbc(0)) - if(tbc(i) > 10) then + if(tbc(i) > fragment_first) then integer :: zero zero = 0 write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end) call add_task_to_taskserver(zmq_to_qp_run_socket,task) else - do j=1,8 + do j=1,fragment_count write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end) call add_task_to_taskserver(zmq_to_qp_run_socket,task) end do @@ -161,7 +168,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su actually_computed = computed parts_to_get(:) = 1 - parts_to_get(1:10) = 8 + if(fragment_first > 0) parts_to_get(1:fragment_first) = fragment_count do i=1,tbc(0) actually_computed(tbc(i)) = .false. @@ -173,16 +180,17 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_socket_pull = new_zmq_pull_socket() allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det)) - done = 0 more = 1 time0 = omp_get_wtime() timeLast = time0 + print *, 'N_deterministic = ', first_det_of_teeth(1)-1 pullLoop : do while (more == 1) call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask) do i=1,Nindex pt2_detail(:, index(i)) += pt2_mwen(:,i) parts_to_get(index(i)) -= 1 + !print *, index(1) if(parts_to_get(index(i)) < 0) then stop "PARTS ??" end if @@ -195,7 +203,6 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su endif call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) end do - done += ntask time = omp_get_wtime() @@ -208,13 +215,17 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su end if end do - double precision :: E0, avg, eqt, prop call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove) firstTBDcomb = Nabove(1) - orgTBDcomb + 1 if(Nabove(1) < 2.0) cycle call get_first_tooth(actually_computed, tooth) - + + done = 0 + do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)-1 + if(actually_computed(i)) done = done + 1 + end do + E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1)) prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1)) prop = prop / weight(first_det_of_teeth(tooth)) @@ -222,7 +233,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su avg = E0 + (sumabove(tooth) / Nabove(tooth)) eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) time = omp_get_wtime() - print "(A, 5(E15.7))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth) + print "(A, 4(E15.7), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth) if (dabs(eqt/avg) < relative_error) then relative_error = 0.d0 pt2(1) = avg @@ -288,6 +299,28 @@ subroutine get_first_tooth(computed, first_teeth) end subroutine +subroutine get_last_full_tooth(computed, last_tooth) + implicit none + logical, intent(in) :: computed(N_det_generators) + integer, intent(out) :: last_tooth + integer :: i, j, missing + + last_tooth = 0 + combLoop : do i=comb_teeth-1, 1, -1 + missing = 1 + do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1 + if(not(computed(j))) then + missing -= 1 + if(missing < 0) cycle combLoop + end if + end do + last_tooth = i + exit + end do combLoop +end subroutine + + + subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc) implicit none double precision, intent(in) :: maxWorkload @@ -295,9 +328,9 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc) integer, intent(inout) :: tbc(0:N_det_generators) integer, intent(out) :: Ncomb logical, intent(inout) :: computed(N_det_generators) - integer :: i, dets(comb_teeth) + integer :: i, j, last_full, dets(comb_teeth) double precision :: myWorkload - + myWorkload = 0d0 do i=1,size(comb) @@ -305,9 +338,22 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc) comb(i) = comb(i) * comb_step call add_comb(comb(i), computed, tbc, myWorkload) Ncomb = i + + call get_last_full_tooth(computed, last_full) + if(Ncomb >= 30 .and. last_full /= 0) then + do j=1,first_det_of_teeth(last_full+1)-1 + if(not(computed(j))) then + tbc(0) += 1 + tbc(tbc(0)) = j + computed(j) = .true. + myWorkload += comb_workload(j) + print *, "filled ", j, "to reach tooth", last_full, "ending at", first_det_of_teeth(last_full+1) + end if + end do + end if + if(myWorkload > maxWorkload .and. i >= 100) exit end do - end subroutine diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 2f524022..4f8c7a40 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -346,7 +346,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p - if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then + if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then