Memory model

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -139,7 +139,17 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
       endif
 
       
-      !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1)            &
+      integer :: nproc_target
+      nproc_target = nproc
+      double precision :: mem
+      mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 +  3.d0 + 5.d0) / (1024.d0**3)
+      call write_double(6,mem,'Estimated memory/thread (Gb)')
+      if (qp_max_mem > 0) then
+        nproc_target = max(1,int(dble(qp_max_mem)/mem))
+        nproc_target = min(nproc_target,nproc)
+      endif
+
+      !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1)            &
           !$OMP  PRIVATE(i)
       i = omp_get_thread_num()
       if (i==0) then

plugins/Full_CI_ZMQ/selection_slave.irp.f

@@ -29,11 +29,13 @@ subroutine run_wf
   integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
   double precision :: energy(N_states)
-  character*(64) :: states(2)
+  character*(64) :: states(3)
+  character*(64) :: old_state
   integer :: rc, i, ierr
   double precision :: t0, t1
   
   integer, external              :: zmq_get_dvector, zmq_get_N_det_generators 
+  integer, external              :: zmq_get_ivector
   integer, external              :: zmq_get_psi, zmq_get_N_det_selectors
   integer, external              :: zmq_get_N_states_diag
 
@@ -41,30 +43,61 @@ subroutine run_wf
   
   zmq_context = f77_zmq_ctx_new ()
   states(1) = 'selection'
-  states(2) = 'pt2'
+  states(2) = 'davidson'
+  states(3) = 'pt2'
+  old_state = 'Waiting'
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
 
   do
 
+    if (mpi_master) then
       call wait_for_states(states,zmq_state,size(states))
+      if (zmq_state(1:64) == old_state(1:64)) then
+        call sleep(1)
+        cycle
+      else
+        old_state(1:64) = zmq_state(1:64)
+      endif
       print *,  trim(zmq_state)
+    endif
+
+    IRP_IF MPI
+      call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
+      if (ierr /= MPI_SUCCESS) then
+        print *,  irp_here, 'error in broadcast of zmq_state'
+      endif
+    IRP_ENDIF
 
     if(zmq_state(1:7) == 'Stopped') then
-
       exit
+    endif
 
-    else if (zmq_state(1:9) == 'selection') then
+
+    if (zmq_state(1:9) == 'selection') then
 
       ! Selection
       ! ---------
 
       call wall_time(t0)
       if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
       if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
       if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
-      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
+      psi_energy(1:N_states) = energy(1:N_states)
+      TOUCH psi_energy state_average_weight threshold_selectors threshold_generators
 
+      if (mpi_master) then
+        print *,  'N_det', N_det
+        print *,  'N_det_generators', N_det_generators
+        print *,  'N_det_selectors', N_det_selectors
+        print *,  'psi_energy', psi_energy
+        print *,  'pt2_stoch_istate', pt2_stoch_istate
+        print *,  'state_average_weight', state_average_weight
+      endif
       call wall_time(t1)
       call write_double(6,(t1-t0),'Broadcast time')
   
@@ -73,42 +106,50 @@ subroutine run_wf
       call run_selection_slave(0,i,energy)
       !$OMP END PARALLEL
       print *,  'Selection done'
-
-    else if (zmq_state(1:3) == 'pt2') then
-
-      ! PT2
-      ! ---
-
-      print *,  'PT2'
-      call wall_time(t0)
-      if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
-      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
-      if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
-      if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
-
-      call wall_time(t1)
-      call write_double(6,(t1-t0),'Broadcast time')
-
-      logical :: lstop
-      lstop = .False.
-      !$OMP PARALLEL PRIVATE(i)
-      i = omp_get_thread_num()
-      call run_pt2_slave(0,i,energy,lstop)
-      !$OMP END PARALLEL
-      print *,  'PT2 done'
-
-    endif
-
       IRP_IF MPI
         call MPI_BARRIER(MPI_COMM_WORLD, ierr)
         if (ierr /= MPI_SUCCESS) then
           print *,  irp_here, 'error in barrier'
         endif
       IRP_ENDIF
+      print *,  'All selection done'
+      if (N_det < 100000) then
+        exit
+      endif
+
+    else if (zmq_state(1:8) == 'davidson') then
+
+      ! Davidson
+      ! --------
+
+      call wall_time(t0)
+      if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
+      if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
+
+      call wall_time(t1)
+      if (mpi_master) then
+        call write_double(6,(t1-t0),'Broadcast time')
+      endif
+
+      call omp_set_nested(.True.)
+      call davidson_slave_tcp(0)
+      call omp_set_nested(.False.)
+      print *,  'Davidson done'
+      IRP_IF MPI
+        call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+        if (ierr /= MPI_SUCCESS) then
+          print *,  irp_here, 'error in barrier'
+        endif
+      IRP_ENDIF
+      print *,  'All Davidson done'
+      exit
+
+    endif
 
   end do
   IRP_IF MPI
-    call MPI_finalize(i)
+    call MPI_finalize(ierr)
   IRP_ENDIF
 end
 

plugins/Full_CI_ZMQ/zmq_selection.irp.f

@@ -97,7 +97,17 @@ subroutine ZMQ_selection(N_in, pt2)
     print *,  irp_here, ': Failed in zmq_set_running'
   endif
 
-  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
+  integer :: nproc_target
+  nproc_target = nproc
+  double precision :: mem
+  mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 +  3.d0 + 5.d0) / (1024.d0**3)
+  call write_double(6,mem,'Estimated memory/thread (Gb)')
+  if (qp_max_mem > 0) then
+    nproc_target = max(1,int(dble(qp_max_mem)/mem))
+    nproc_target = min(nproc_target,nproc)
+  endif
+
+  !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc_target+1)
   i = omp_get_thread_num()
   if (i==0) then
     call selection_collector(zmq_socket_pull, b, N, pt2)

src/Davidson/davidson_parallel.irp.f

@@ -403,8 +403,8 @@ BEGIN_PROVIDER [ integer, nthreads_davidson ]
  call getenv('NTHREADS_DAVIDSON',env)
  if (trim(env) /= '') then
    read(env,*) nthreads_davidson
+   call write_int(6,nthreads_davidson,'Number of threads for <Psi|H|Psi>')
  endif
- call write_int(6,nthreads_davidson,'Number of threads for Diagonalization')
 END_PROVIDER
 
 

src/Davidson/diagonalization_hs2_dressed.irp.f

@@ -138,6 +138,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
   integer                        :: shift, shift2, itermax, istate
   double precision               :: r1, r2
   logical                        :: state_ok(N_st_diag*davidson_sze_max)
+  integer                        :: nproc_target
   include 'constants.include.F'
   
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda
@@ -162,8 +163,22 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
   call write_int(6,N_st,'Number of states')
   call write_int(6,N_st_diag,'Number of states in diagonalization')
   call write_int(6,sze,'Number of determinants')
+  nproc_target = nproc
   r1 = 8.d0*(3.d0*dble(sze*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 & 
-    + 4.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze)))/(1024.d0**3)
+    + 3.d0*(N_st_diag*itermax)+nproc*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze)))/(1024.d0**3)
+  if (qp_max_mem > 0) then
+    do while (r1 > qp_max_mem)
+      nproc_target = nproc_target - 1
+      r1 = 8.d0*(3.d0*dble(sze*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 & 
+        + 3.d0*(N_st_diag*itermax)+nproc_target*(4.d0*N_det_alpha_unique+2.d0*N_st_diag*sze)))/(1024.d0**3)
+      if (nproc_target == 0) then
+        nproc_target = 1
+        exit
+      endif
+    enddo
+    call omp_set_num_threads(nproc_target)
+    call write_int(6,nproc_target,'Number of threads for diagonalization')
+  endif
   call write_double(6, r1, 'Memory(Gb)')
   write(6,'(A)') ''
   write_buffer = '====='
@@ -512,6 +527,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
       y, s_, s_tmp,                                                  &
       lambda                                                         &
       )
+  call omp_set_num_threads(nproc)
 end
 
 

src/Utils/util.irp.f

@@ -286,6 +286,23 @@ BEGIN_PROVIDER [ integer, nproc ]
   !$OMP END PARALLEL
 END_PROVIDER
 
+BEGIN_PROVIDER [ integer, qp_max_mem ]
+ implicit none
+ BEGIN_DOC
+ ! Maximum memory in Gb
+ END_DOC
+ character*(128) :: env
+
+ qp_max_mem = -1
+ call getenv('QP_MAXMEM',env)
+ if (trim(env) /= '') then
+    read(env,*) qp_max_mem
+    call write_int(6,qp_max_mem,'Target maximum memory')
+ endif
+
+
+END_PROVIDER
+
 
 double precision function u_dot_v(u,v,sze)
   implicit none

src/ZMQ/utils.irp.f

@@ -246,7 +246,7 @@ IRP_ENDIF
 !    stop 'Unable to set ZMQ_RCVBUF on pull socket'
 !  endif
   
-  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1,4)
+  rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,nproc,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_RCVHWM on pull socket'
   endif
@@ -323,7 +323,7 @@ IRP_ENDIF
     stop 'Unable to set ZMQ_LINGER on push socket'
   endif
   
-  rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
+  rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,3,4)
   if (rc /= 0) then
     stop 'Unable to set ZMQ_SNDHWM on push socket'
   endif