Working on MPI

.travis.yml

@@ -13,7 +13,8 @@ addons:
     packages:
     - gfortran
     - gcc
-    - liblapack-dev
+#    - liblapack-dev
+    - libatlas-dev
     - graphviz
 #    - zlib1g-dev
 #    - libgmp3-dev

ocaml/Element.ml

@@ -10,6 +10,7 @@ type t =
 |Na|Mg                              |Al|Si|P |S |Cl|Ar
 |K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
 |Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
+                              |Pt
 with sexp
 
 let of_string x = 

plugins/Full_CI_ZMQ_MPI/selection_davidson_slave_mpi.irp.f

@@ -54,9 +54,7 @@ subroutine run_wf
       if (is_mpi_master) then
           call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
       endif
-      IRP_IF MIP
-        call MPI_BCAST(n,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr) 
-      IRP_ENDIF
+      call mpi_bcast_psi()
   
       !$OMP PARALLEL PRIVATE(i)
       i = omp_get_thread_num()
@@ -70,7 +68,10 @@ subroutine run_wf
       ! --------
 
       print *,  'Davidson'
-      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+      if (is_mpi_master) then
+        call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+      endif
+      call mpi_bcast_psi()
       call omp_set_nested(.True.)
       call davidson_slave_tcp(0)
       call omp_set_nested(.False.)
@@ -82,7 +83,10 @@ subroutine run_wf
       ! ---
 
       print *,  'PT2'
-      call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+      if (is_mpi_master) then
+        call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
+      endif
+      call mpi_bcast_psi()
   
       logical :: lstop
       lstop = .False.

plugins/MPI/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-
+Bitmask

plugins/MPI/bcast.irp.f

@@ -2,7 +2,7 @@ subroutine mpi_bcast_psi()
   use f77_zmq
   implicit none
   BEGIN_DOC
-! Put the wave function on the qp_run scheduler
+! Broadcast the wave function coming from the qp_run scheduler
   END_DOC
   integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
   integer, intent(in)            :: worker_id
@@ -18,29 +18,7 @@ subroutine mpi_bcast_psi()
 
     call MPI_BCast(psi_det,         N_det, MPI_INTEGER8, 0, MPI_COMM_WORLD, ierr)
     call MPI_BCast(psi_coef, psi_det_size, MPI_DOUBLE_PRECISION* N_states, 0, MPI_COMM_WORLD, ierr)
-
-
-  rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_coef,int(psi_det_size*N_states*8_8,8),0)
-  if (rc8 /= psi_det_size*N_states*8_8) then
-    print *, '77_zmq_recv8(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
-    stop 'error'
-  endif
-  TOUCH psi_det psi_coef
-
-  rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
-  if (rc /= size_energy*8) then
-    print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
-    stop 'error'
-  endif
-
-  if (N_det_generators_read > 0) then
-    N_det_generators = N_det_generators_read
-    TOUCH N_det_generators
-  endif
-  if (N_det_selectors_read > 0) then
-    N_det_selectors  = N_det_selectors_read
-    TOUCH N_det_selectors
-  endif
+  IRP_ENDIF
 
 end