Debugging

config/ifort_mpi.cfg

@@ -30,8 +30,9 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ip                        : Inter-procedural optimizations
 # -ftz                       : Flushes denormal results to zero
 #
+#FCFLAGS  : -xAVX -O2 -ip -ftz -g -traceback 
 [OPT]
-FCFLAGS  : -xAVX -O2 -ip -ftz -g -traceback
+FCFLAGS  : -xAVX -O2 -ip -ftz -g -traceback -C -fpe0
 
 # Profiling flags
 #################

plugins/Full_CI_ZMQ/broadcast.irp.f

@@ -1,35 +1,3 @@
-BEGIN_TEMPLATE
-
-subroutine broadcast_chunks_$double(A, LDA)
-  implicit none
-  integer, intent(in)             :: LDA
-  $type, intent(inout) :: A(LDA)
-  use bitmasks
-  include 'mpif.h'
-  BEGIN_DOC
-! Broadcast with chunks of ~2GB
-  END_DOC
-  integer :: i, sze, ierr
-  do i=1,LDA,200000000/$8
-    sze = min(LDA-i+1, 200000000/$8)
-    call MPI_BCAST (A(i), sze, MPI_$DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
-    if (ierr /= MPI_SUCCESS) then
-      print *,  irp_here//': Unable to broadcast chuks $double ', i
-      stop -1
-    endif
-  enddo
-
-end
-
-SUBST [ double, type, 8, DOUBLE_PRECISION ]
-double    ; double precision  ; 8             ; DOUBLE_PRECISION ;;
-bit_kind  ; integer(bit_kind) ; bit_kind_size ; BIT_KIND ;;
-integer   ; integer          ; 4             ; INTEGER4 ;;
-integer8  ; integer*8        ; 8             ; INTEGER8 ;;
-
-END_TEMPLATE
-
-
 subroutine mpi_bcast_psi(energy, size_energy)
   implicit none
   BEGIN_DOC

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -20,7 +20,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
   double precision, allocatable  :: pt2_detail(:,:), comb(:)
   logical, allocatable           :: computed(:)
   integer, allocatable           :: tbc(:)
-  integer                        :: i, j, k, Ncomb, generator_per_task, i_generator_end
+  integer                        :: i, j, k, Ncomb, i_generator_end
   integer, external              :: pt2_find
   
   double precision               :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
@@ -56,7 +56,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
       end do
       
       pt2_detail = 0d0
-      generator_per_task = 1
       print *, '========== ================= ================= ================='
       print *, ' Samples        Energy         Stat. Error         Seconds      '
       print *, '========== ================= ================= ================='
@@ -192,7 +191,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
   integer, allocatable :: task_id(:)
   integer :: Nindex
   integer, allocatable :: index(:)
-  double precision, save :: time0 = -1.d0
+  double precision :: time0
   double precision :: time, timeLast, Nabove_old
   double precision, external :: omp_get_wtime
   integer :: tooth, firstTBDcomb, orgTBDcomb
@@ -227,9 +226,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
   zmq_socket_pull = new_zmq_pull_socket()
   allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det_generators), index(1))
   more = 1
-  if (time0 < 0.d0) then
+  call wall_time(time0)
-      call wall_time(time0)
-  endif
   timeLast = time0
 
   call get_first_tooth(actually_computed, tooth)

plugins/Full_CI_ZMQ/run_pt2_slave.irp.f

@@ -24,6 +24,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
   double precision,allocatable :: pt2_detail(:,:)
   integer :: index
   integer :: Nindex
+  logical :: buffer_ready
 
   allocate(pt2_detail(N_states, N_det_generators))
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
@@ -40,6 +41,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
   Nindex=1
   pt2 = 0d0
   pt2_detail = 0d0
+  buffer_ready = .False.
   do
     call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
 
@@ -53,6 +55,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
       if(buf%N == 0) then
         ! Only first time 
         call create_selection_buffer(1, 2, buf)
+        buffer_ready = .True.
       end if
       do i_i_generator=1, Nindex
         i_generator = index
@@ -81,7 +84,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
   call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
   call end_zmq_push_socket(zmq_socket_push,thread)
-  call delete_selection_buffer(buf)
+  if (buffer_ready) then
+    call delete_selection_buffer(buf)
+  endif
 end subroutine
 
 

plugins/Full_CI_ZMQ/run_selection_slave.irp.f

@@ -18,7 +18,7 @@ subroutine run_selection_slave(thread,iproc,energy)
   integer(ZMQ_PTR)               :: zmq_socket_push
 
   type(selection_buffer) :: buf, buf2
-  logical :: done
+  logical :: done, buffer_ready
   double precision :: pt2(N_states)
 
   PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
@@ -35,6 +35,7 @@ subroutine run_selection_slave(thread,iproc,energy)
     return
   end if
   buf%N = 0
+  buffer_ready = .False.
   ctask = 1
   pt2(:) = 0d0
 
@@ -50,6 +51,7 @@ subroutine run_selection_slave(thread,iproc,energy)
         ! Only first time 
         call create_selection_buffer(N, N*2, buf)
         call create_selection_buffer(N, N*2, buf2)
+        buffer_ready = .True.
       else
         ASSERT (N == buf%N)
       end if
@@ -77,7 +79,7 @@ subroutine run_selection_slave(thread,iproc,energy)
   call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
   call end_zmq_push_socket(zmq_socket_push,thread)
-  if (buf%N > 0) then
+  if (buffer_ready) then
     call delete_selection_buffer(buf)
     call delete_selection_buffer(buf2)
   endif

plugins/Full_CI_ZMQ/selection_buffer.irp.f

@@ -1,11 +1,13 @@
 
-subroutine create_selection_buffer(N, siz, res)
+subroutine create_selection_buffer(N, siz_, res)
   use selection_types
   implicit none
 
-  integer, intent(in) :: N, siz
+  integer, intent(in) :: N, siz_
   type(selection_buffer), intent(out) :: res
 
+  integer :: siz
+  siz = max(siz_,1)
   allocate(res%det(N_int, 2, siz), res%val(siz))
 
   res%val(:) = 0d0
@@ -97,6 +99,10 @@ subroutine merge_selection_buffers(b1, b2)
     endif
   enddo
   deallocate(b2%det, b2%val)
+  do i=nmwen+1,b2%N
+    val(i) = 0.d0
+    detmp(1:N_int,1:2,i) = 0_bit_kind
+  enddo
   b2%det => detmp
   b2%val => val
   b2%mini = min(b2%mini,b2%val(b2%N))

plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f

@@ -22,6 +22,7 @@ subroutine run_wf
   use f77_zmq
   
   implicit none
+  include 'mpif.h'
 
   integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
   integer(ZMQ_PTR) :: zmq_to_qp_run_socket
@@ -62,6 +63,12 @@ subroutine run_wf
       call run_selection_slave(0,i,energy)
       !$OMP END PARALLEL
       print *,  'Selection 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
 
     else if (trim(zmq_state) == 'davidson') then
 
@@ -72,11 +79,23 @@ subroutine run_wf
       if (mpi_master) then
         call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
       endif
+      double precision :: t0, t1
+      call wall_time(t0)
       call mpi_bcast_psi(energy,N_states)
+      call wall_time(t1)
+      call write_double(6,(t1-t0),'Broadcast time')
+
       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
+
 
     else if (trim(zmq_state) == 'pt2') then
 
@@ -96,6 +115,12 @@ subroutine run_wf
       call run_pt2_slave(0,i,energy,lstop)
       !$OMP END PARALLEL
       print *,  'PT2 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
 
     endif
 

plugins/Full_CI_ZMQ/zmq_selection.irp.f

@@ -46,6 +46,9 @@ subroutine ZMQ_selection(N_in, pt2)
   endif
   call zmq_set_running(zmq_to_qp_run_socket)
 
+  ASSERT (allocated(b%det))
+  ASSERT (allocated(b%val))
+
   !$OMP PARALLEL DEFAULT(shared)  SHARED(b, pt2)  PRIVATE(i) NUM_THREADS(nproc+1)
   i = omp_get_thread_num()
   if (i==0) then

plugins/MPI/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Determinants Utils Bitmask
+Utils

plugins/MPI/mpi.irp.f

@@ -52,19 +52,21 @@ END_PROVIDER
     print *,  'ierr = ', ierr
     stop 'Unable to get MPI rank'
   endif
-  call write_int(6,mpi_rank,'MPI rank')
 
   call MPI_COMM_SIZE (MPI_COMM_WORLD, mpi_size, ierr)
   if (ierr /= MPI_SUCCESS) then
     print *,  'ierr = ', ierr
     stop 'Unable to get MPI size'
   endif
-  call write_int(6,mpi_size,'MPI size')
 
  IRP_ELSE
   mpi_rank = 0
   mpi_size = 1
  IRP_ENDIF
+ if (mpi_size > 1) then
+    call write_int(6,mpi_rank,'MPI rank')
+    call write_int(6,mpi_size,'MPI size')
+ endif
  ASSERT (mpi_rank >= 0)
  ASSERT (mpi_rank < mpi_size)
 
@@ -80,3 +82,35 @@ BEGIN_PROVIDER [ logical, mpi_master ]
 
 END_PROVIDER
 
+BEGIN_TEMPLATE
+
+subroutine broadcast_chunks_$double(A, LDA)
+  implicit none
+  integer, intent(in)             :: LDA
+  $type, intent(inout) :: A(LDA)
+  use bitmasks
+  include 'mpif.h'
+  BEGIN_DOC
+! Broadcast with chunks of ~2GB
+  END_DOC
+  integer :: i, sze, ierr
+  do i=1,LDA,200000000/$8
+    sze = min(LDA-i+1, 200000000/$8)
+    call MPI_BCAST (A(i), sze, MPI_$DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      print *,  irp_here//': Unable to broadcast chuks $double ', i
+      stop -1
+    endif
+  enddo
+
+end
+
+SUBST [ double, type, 8, DOUBLE_PRECISION ]
+double    ; double precision  ; 8             ; DOUBLE_PRECISION ;;
+bit_kind  ; integer(bit_kind) ; bit_kind_size ; BIT_KIND ;;
+integer   ; integer          ; 4             ; INTEGER4 ;;
+integer8  ; integer*8        ; 8             ; INTEGER8 ;;
+
+END_TEMPLATE
+
+

src/Davidson/davidson_parallel.irp.f

@@ -32,8 +32,6 @@ subroutine davidson_run_slave(thread,iproc)
   integer(ZMQ_PTR), external     :: new_zmq_push_socket
   integer(ZMQ_PTR)               :: zmq_socket_push
 
-  
-
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_push      = new_zmq_push_socket(thread)
   call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
@@ -74,56 +72,93 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
   integer*8                      :: rc8
   integer                        :: N_states_read, N_det_read, psi_det_size_read
   integer                        :: N_det_selectors_read, N_det_generators_read
-  double precision               :: energy(N_st)
+  double precision, allocatable  :: energy(:)
 
 
-  write(msg, *) 'get_psi ', worker_id
+  allocate(u_t(N_st,N_det))
-  rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
+
-  if (rc /= len(trim(msg))) then
+  if (mpi_master) then
-    print *,  'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)'
+
-    stop 'error'
+    write(msg, *) 'get_psi ', worker_id
+    rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
+    if (rc /= len(trim(msg))) then
+      print *,  'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)'
+      stop 'error'
+    endif
+
+    rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
+    if (msg(1:13) /= 'get_psi_reply') then
+      print *,  rc, trim(msg)
+      print *,  'Error in get_psi_reply'
+      stop 'error'
+    endif
+
+    read(msg(14:rc),*) N_states_read, N_det_read, psi_det_size_read,        &
+        N_det_generators_read, N_det_selectors_read
+
+    if (N_states_read /= N_st) then
+      print *, N_st
+      stop 'error : N_st'
+    endif
+
+    if (N_det_read /= N_det) then
+      print *, N_det
+      stop 'N_det /= N_det_read'
+    endif
+
+    rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det_read*bit_kind,0)
+    if (rc8 /= N_int*2_8*N_det_read*bit_kind) then
+      print *, 'f77_zmq_recv8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det_read*bit_kind,0)'
+      stop 'error'
+    endif
+
+    rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,u_t,size(u_t)*8_8,0)
+    if (rc8 /= size(u_t)*8_8) then
+      print *,  rc, size(u_t)*8
+      print *, 'f77_zmq_recv8(zmq_to_qp_run_socket,u_t,size(u_t)*8_8,0)'
+      stop 'error'
+    endif
+
+    allocate (energy(N_st))
+    rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,N_st*8,0)
+    if (rc /= N_st*8) then
+      print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,N_st*8,0)'
+      stop 'error'
+    endif
+
   endif
 
-  rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
+  IRP_IF MPI
-  if (msg(1:13) /= 'get_psi_reply') then
+    include 'mpif.h'
-    print *,  rc, trim(msg)
+    integer :: ierr
-    print *,  'Error in get_psi_reply'
-    stop 'error'
-  endif
 
-  read(msg(14:rc),*) N_states_read, N_det_read, psi_det_size_read,        &
+    call MPI_BARRIER(MPI_COMM_WORLD,ierr)
-      N_det_generators_read, N_det_selectors_read
+    print *,  mpi_rank, size(u_t)
+    call sleep(1)
+    if (ierr /= MPI_SUCCESS) then
+      print *,  irp_here//': Unable to broadcast N_st'
+      stop -1
+    endif
+    call broadcast_chunks_double(u_t,size(u_t))
 
-  if (N_states_read /= N_st) then
-    print *, N_st
-    stop 'error : N_st'
-  endif
     
-  if (N_det_read /= N_det) then
+    call MPI_BCAST (N_st, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
-    N_det = N_det_read
+    if (ierr /= MPI_SUCCESS) then
-    TOUCH N_det
+      print *,  irp_here//': Unable to broadcast N_st'
-  endif
+      stop -1
+    endif
 
-  allocate(u_t(N_st,N_det_read))
+    if (.not.mpi_master) then
+      allocate (energy(N_st))
+    endif
 
-  rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det_read*bit_kind,0)
+    call MPI_BCAST (energy, N_st, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
-  if (rc8 /= N_int*2_8*N_det_read*bit_kind) then
+    if (ierr /= MPI_SUCCESS) then
-    print *, 'f77_zmq_recv8(zmq_to_qp_run_socket,psi_det,N_int*2_8*N_det_read*bit_kind,0)'
+      print *,  irp_here//': Unable to broadcast energy'
-    stop 'error'
+      stop -1
-  endif
+    endif
 
-  rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,u_t,size(u_t)*8_8,0)
+  IRP_ENDIF
-  if (rc8 /= size(u_t)*8_8) then
-    print *,  rc, size(u_t)*8
-    print *, 'f77_zmq_recv8(zmq_to_qp_run_socket,u_t,size(u_t)*8_8,0)'
-    stop 'error'
-  endif
-
-  rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,N_st*8,0)
-  if (rc /= N_st*8) then
-    print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,N_st*8,0)'
-    stop 'error'
-  endif
 
   ! Run tasks
   ! ---------
@@ -297,6 +332,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
   PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique 
   PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
   PROVIDE ref_bitmask_energy nproc
+  PROVIDE mpi_initialized
 
 
   allocate(u_t(N_st,N_det))

src/Davidson/diagonalization_hs2.irp.f

@@ -472,8 +472,14 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
     allocate (v_0(sze,N_st),s_0(sze,N_st))
     call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
   endif
+  double precision :: norm
   do i=1,N_st
-    e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
+    norm = u_dot_u(u_0(1,i),n)
+    if (norm /= 0.d0) then
+      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
+    else
+      e_0(i) = 0.d0
+    endif
   enddo
   deallocate (s_0, v_0)
 end

src/Determinants/determinants.irp.f

@@ -444,7 +444,7 @@ subroutine save_wavefunction
   BEGIN_DOC
 !  Save the wave function into the EZFIO file
   END_DOC
-  call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
+  call save_wavefunction_general(N_det,min(N_states,N_det),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
 end
 
 
@@ -454,7 +454,7 @@ subroutine save_wavefunction_unsorted
   BEGIN_DOC
 !  Save the wave function into the EZFIO file
   END_DOC
-  call save_wavefunction_general(N_det,N_states,psi_det,size(psi_coef,1),psi_coef)
+  call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef)
 end
 
 subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
@@ -497,6 +497,9 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
       accu_norm(k) = accu_norm(k) + psicoef(i,k) * psicoef(i,k)
       psi_coef_save(i,k) = psicoef(i,k)
     enddo
+    if (accu_norm(k) == 0.d0) then
+      accu_norm(k) = 1.e-12
+    endif
   enddo
   do k = 1, nstates
    accu_norm(k) = 1.d0/dsqrt(accu_norm(k))

src/Determinants/occ_pattern.irp.f

@@ -101,6 +101,11 @@ recursive subroutine  rec_occ_pattern_to_dets(list_todo,nt,list_a,na,d,nd,sze,am
 
   if (na == amax) then
     nd += 1
+    if (nd > sze) then
+      print *,  irp_here, ': nd  = ', nd
+      print *,  irp_here, ': sze = ', sze
+      stop 'bug in rec_occ_pattern_to_dets'
+    endif
     if (na > 0) then
       call list_to_bitstring( d(1,1,nd), list_a, na, Nint)
     endif
@@ -259,7 +264,7 @@ subroutine make_s2_eigenfunction
   !$OMP  PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k)
   N_det_new = 0
   call occ_pattern_to_dets_size(psi_occ_pattern(1,1,1),s,elec_alpha_num,N_int)
-  allocate (d(N_int,2,s), det_buffer(N_int,2,bufsze) )
+  allocate (d(N_int,2,s+16), det_buffer(N_int,2,bufsze) )
   smax = s
   ithread=0
   !$ ithread = omp_get_thread_num()
@@ -269,7 +274,7 @@ subroutine make_s2_eigenfunction
     s += 1
     if (s > smax) then
       deallocate(d)
-      allocate ( d(N_int,2,s) )
+      allocate ( d(N_int,2,s+16) )
       smax = s
     endif
     call occ_pattern_to_dets(psi_occ_pattern(1,1,i),d,s,elec_alpha_num,N_int)

src/Ezfio_files/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-
+MPI

src/Ezfio_files/ezfio.irp.f

@@ -5,6 +5,8 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ]
   ! variable if it is set, or as the 1st argument of the command line.
   END_DOC
 
+  PROVIDE mpi_initialized
+  
   ! Get the QPACKAGE_INPUT environment variable
   call getenv('QPACKAGE_INPUT',ezfio_filename)
   if (ezfio_filename == '') then