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scemama 2017-05-24 15:24:20 +02:00
parent f80807b163
commit 70d52c126a
4 changed files with 53 additions and 25 deletions
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36
plugins/Full_CI_ZMQ/selection_slave.irp.f
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@ -5,7 +5,8 @@ program selection_slave
END_DOC END_DOC
read_wf = .False. read_wf = .False.
SOFT_TOUCH read_wf distributed_davidson = .False.
SOFT_TOUCH read_wf distributed_davidson
call provide_everything call provide_everything
call switch_qp_run_to_master call switch_qp_run_to_master
call run_wf call run_wf
@ -13,7 +14,7 @@ end
subroutine provide_everything subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count
end end
subroutine run_wf subroutine run_wf
@ -23,19 +24,21 @@ subroutine run_wf
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states) double precision :: energy(N_states)
character*(64) :: states(1) character*(64) :: states(4)
integer :: rc, i integer :: rc, i
call provide_everything call provide_everything
zmq_context = f77_zmq_ctx_new () zmq_context = f77_zmq_ctx_new ()
states(1) = 'selection' states(1) = 'selection'
states(2) = 'davidson'
states(3) = 'pt2'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do do
call wait_for_states(states,zmq_state,1) call wait_for_states(states,zmq_state,3)
if(trim(zmq_state) == 'Stopped') then if(trim(zmq_state) == 'Stopped') then
@ -51,21 +54,30 @@ subroutine run_wf
!$OMP PARALLEL PRIVATE(i) !$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num() i = omp_get_thread_num()
call selection_slave_tcp(i, energy) call run_selection_slave(0,i,energy)
!$OMP END PARALLEL !$OMP END PARALLEL
print *, 'Selection done' print *, 'Selection done'
else if (trim(zmq_state) == 'pt2') then
! PT2
! ---
print *, 'PT2'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
logical :: lstop
lstop = .False.
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_pt2_slave(0,i,energy,lstop)
!$OMP END PARALLEL
print *, 'PT2 done'
endif endif
end do end do
end end
subroutine selection_slave_tcp(i,energy)
implicit none
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: i
call run_selection_slave(0,i,energy)
end

6
plugins/Selectors_full/zmq.irp.f
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@ -14,19 +14,19 @@ subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id, energy, size_energy)
write(msg,*) 'put_psi ', worker_id, N_states, N_det, psi_det_size, n_det_generators, n_det_selectors write(msg,*) 'put_psi ', worker_id, N_states, N_det, psi_det_size, n_det_generators, n_det_selectors
rc8 = f77_zmq_send8(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) rc8 = f77_zmq_send8(zmq_to_qp_run_socket,trim(msg),int(len(trim(msg)),8),ZMQ_SNDMORE)
if (rc8 /= len(trim(msg))) then if (rc8 /= len(trim(msg))) then
print *, 'f77_zmq_send8(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)' print *, 'f77_zmq_send8(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)'
stop 'error' stop 'error'
endif endif
rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE) rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_det,int(N_int*2_8*N_det*bit_kind,8),ZMQ_SNDMORE)
if (rc8 /= N_int*2_8*N_det*bit_kind) then if (rc8 /= N_int*2_8*N_det*bit_kind) then
print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)' print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
stop 'error' stop 'error'
endif endif
rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE) rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,int(psi_det_size*N_states*8,8),ZMQ_SNDMORE)
if (rc8 /= psi_det_size*N_states*8_8) then if (rc8 /= psi_det_size*N_states*8_8) then
print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)' print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
stop 'error' stop 'error'

32
src/Davidson/davidson_parallel.irp.f
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@ -317,32 +317,33 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
character*(512) :: task character*(512) :: task
integer :: rc integer :: rc
integer*8 :: rc8
double precision :: energy(N_st) double precision :: energy(N_st)
energy = 0.d0 energy = 0.d0
task = ' ' task = ' '
write(task,*) 'put_psi ', 1, N_st, N_det, N_det write(task,*) 'put_psi ', 1, N_st, N_det, N_det
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(task),len(trim(task)),ZMQ_SNDMORE) rc8 = f77_zmq_send8(zmq_to_qp_run_socket,trim(task),int(len(trim(task)),8),ZMQ_SNDMORE)
if (rc /= len(trim(task))) then if (rc /= len(trim(task))) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(task),len(trim(task)),ZMQ_SNDMORE)' print *, 'f77_zmq_send8(zmq_to_qp_run_socket,trim(task),int(len(trim(task)),8),ZMQ_SNDMORE)'
stop 'error' stop 'error'
endif endif
rc = f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE) rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_det,int(N_int*2*N_det*bit_kind,8),ZMQ_SNDMORE)
if (rc /= N_int*2*N_det*bit_kind) then if (rc /= N_int*2*N_det*bit_kind) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)' print *, 'f77_zmq_send8(zmq_to_qp_run_socket,psi_det,int(N_int*2*N_det*bit_kind,8),ZMQ_SNDMORE)'
stop 'error' stop 'error'
endif endif
rc = f77_zmq_send(zmq_to_qp_run_socket,u_t,size(u_t)*8,ZMQ_SNDMORE) rc8 = f77_zmq_send8(zmq_to_qp_run_socket,u_t,int(size(u_t)*8,8),ZMQ_SNDMORE)
if (rc /= size(u_t)*8) then if (rc /= size(u_t)*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,u_t,size(u_t)*8,ZMQ_SNDMORE)' print *, 'f77_zmq_send8(zmq_to_qp_run_socket,u_t,int(size(u_t)*8,8),ZMQ_SNDMORE)'
stop 'error' stop 'error'
endif endif
rc = f77_zmq_send(zmq_to_qp_run_socket,energy,N_st*8,0) rc8 = f77_zmq_send8(zmq_to_qp_run_socket,energy,int(N_st*8,8),0)
if (rc /= N_st*8) then if (rc /= N_st*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)' print *, 'f77_zmq_send8(zmq_to_qp_run_socket,energy,int(size_energy*8,8),0)'
stop 'error' stop 'error'
endif endif
@ -410,3 +411,18 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
enddo enddo
end end
BEGIN_PROVIDER [ integer, nthreads_davidson ]
implicit none
BEGIN_DOC
! Number of threads for Davdison
END_DOC
nthreads_davidson = nproc
character*(32) :: env
call getenv('NTHREADS_DAVIDSON',env)
if (trim(env) /= '') then
read(env,*) nthreads_davidson
endif
call write_int(6,nthreads_davidson,'Number of threads for Diagonalization')
END_PROVIDER

4
src/Davidson/u0Hu0.irp.f
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@ -134,8 +134,8 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
! Prepare the array of all alpha single excitations ! Prepare the array of all alpha single excitations
! ------------------------------------------------- ! -------------------------------------------------
PROVIDE N_int PROVIDE N_int nthreads_davidson
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) NUM_THREADS(nthreads_davidson) &
!$OMP SHARED(psi_bilinear_matrix_rows, N_det, & !$OMP SHARED(psi_bilinear_matrix_rows, N_det, &
!$OMP psi_bilinear_matrix_columns, & !$OMP psi_bilinear_matrix_columns, &
!$OMP psi_det_alpha_unique, psi_det_beta_unique, & !$OMP psi_det_alpha_unique, psi_det_beta_unique, &