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https://github.com/LCPQ/quantum_package
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Print seconds in PT2 stoch
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@ -24,7 +24,8 @@ subroutine run
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E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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relative_error = 1.d-3
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! relative_error = 1.d-3
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relative_error = 1.d-8
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call ZMQ_pt2(E_CI_before, pt2, relative_error)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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@ -25,7 +25,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
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double precision, external :: omp_get_wtime
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double precision :: time0, time
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double precision :: time
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allocate(pt2_detail(N_states, N_det_generators), comb(N_det_generators/2), computed(N_det_generators), tbc(0:size_tbc))
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sumabove = 0d0
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@ -43,11 +43,10 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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end do
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pt2_detail = 0d0
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time0 = omp_get_wtime()
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generator_per_task = 1
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print *, '========== ================ ================'
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print *, ' Samples Energy Stat. Error'
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print *, '========== ================ ================'
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print *, '========== ================= ================= ================='
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print *, ' Samples Energy Stat. Error Seconds '
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print *, '========== ================= ================= ================='
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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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@ -120,7 +119,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
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exit
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endif
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end do
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print *, '========== ================ ================'
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print *, '========== ================= ================= ================='
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deallocate(pt2_detail, comb, computed, tbc)
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@ -226,7 +225,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det_generators), index(1))
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more = 1
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if (time0 < 0.d0) then
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time0 = omp_get_wtime()
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call wall_time(time0)
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endif
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timeLast = time0
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@ -278,18 +277,18 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
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if(actually_computed(i)) done = done + 1
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end do
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E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
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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) - pt2_cweight(first_det_of_teeth(tooth)-1))
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prop = prop * pt2_weight_inv(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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call wall_time(time)
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if (dabs(eqt/avg) < relative_error) then
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pt2(1) = avg
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else
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if (Nabove(tooth) > Nabove_old) then
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print '(G10.3, X, F16.10, G16.3,A30)', Nabove(tooth), avg+E, eqt, ''
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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Nabove_old = Nabove(tooth)
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endif
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endif
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@ -331,7 +330,7 @@ end function
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BEGIN_PROVIDER [ integer, comb_teeth ]
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implicit none
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comb_teeth = 50
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comb_teeth = 100
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END_PROVIDER
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@ -369,7 +368,8 @@ subroutine get_last_full_tooth(computed, last_tooth)
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last_tooth = 0
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combLoop : do i=comb_teeth, 1, -1
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missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-14) ! /16384
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missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-6) ! /64
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! missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-14) ! /16384
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do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
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if(.not.computed(j)) then
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missing -= 1
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@ -398,28 +398,47 @@ subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc)
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logical, intent(inout) :: computed(N_det_generators)
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integer :: i, j, last_full, dets(comb_teeth), tbc_save
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integer :: icount, n
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n = tbc(0)
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icount = 0
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! n = tbc(0)
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! icount = 1
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! call RANDOM_NUMBER(comb)
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! do i=1,size(comb)
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! comb(i) = comb(i) * comb_step
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! tbc_save = tbc(0)
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! !DIR$ FORCEINLINE
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! call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
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! if (tbc(0) < size(tbc)) then
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! Ncomb = i
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! else
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! tbc(0) = tbc_save
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! return
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! endif
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! icount = icount + tbc(0) - tbc_save
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! if ((i>1000).and.(icount > n)) then
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! call get_filling_teeth(computed, tbc)
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! icount = 0
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! n = ishft(tbc_save,-4)
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! endif
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! enddo
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! call get_filling_teeth(computed, tbc)
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n = int(sqrt(dble(size(comb))))
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call RANDOM_NUMBER(comb)
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do i=1,size(comb)
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comb(i) = comb(i) * comb_step
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tbc_save = tbc(0)
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!DIR$ FORCEINLINE
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call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
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if (tbc(0) < size(tbc)) then
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Ncomb = i
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else
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tbc(0) = tbc_save
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return
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endif
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icount = icount + tbc(0) - tbc_save
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if ((i>1000).and.(icount > n)) then
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call get_filling_teeth(computed, tbc)
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icount = 0
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n = ishft(tbc_save,-4)
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endif
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do j=1,size(comb),n
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do i=j,min(size(comb),j+n-1)
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comb(i) = comb(i) * comb_step
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tbc_save = tbc(0)
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!DIR$ FORCEINLINE
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call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
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if (tbc(0) < size(tbc)) then
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Ncomb = i
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else
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tbc(0) = tbc_save
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return
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endif
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end do
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call get_filling_teeth(computed, tbc)
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enddo
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call get_filling_teeth(computed, tbc)
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end subroutine
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@ -543,7 +562,7 @@ end subroutine
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comb_step = 1d0/dfloat(comb_teeth)
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first_det_of_comb = 1
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do i=1,N_det_generators
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if(pt2_weight(i)/norm_left < 2.*comb_step) then
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if(pt2_weight(i)/norm_left < 0.5d0*comb_step) then
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first_det_of_comb = i
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exit
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end if
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@ -180,14 +180,14 @@ function new_zmq_pair_socket(bind)
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endif
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rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 4, 4)
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rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 1, 4)
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if (rc /= 0) then
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stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 4, 4)'
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stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 1, 4)'
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endif
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rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 4, 4)
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rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 1, 4)
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if (rc /= 0) then
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stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 4, 4)'
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stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 1, 4)'
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endif
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rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_IMMEDIATE, 1, 4)
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@ -249,7 +249,7 @@ function new_zmq_pull_socket()
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stop 'Unable to set ZMQ_RCVBUF on pull socket'
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endif
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rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,4,4)
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rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1,4)
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if (rc /= 0) then
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stop 'Unable to set ZMQ_RCVHWM on pull socket'
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endif
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@ -321,7 +321,7 @@ function new_zmq_push_socket(thread)
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! stop 'Unable to set ZMQ_LINGER on push socket'
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! endif
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rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,4,4)
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rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
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if (rc /= 0) then
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stop 'Unable to set ZMQ_SNDHWM on push socket'
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endif
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