Started modifying mpi-type, adjusted k-loops

eigen/eigen.F90

@@ -74,7 +74,7 @@ CONTAINS
       INTEGER,INTENT(IN)    :: eig_id
 
       ! Local Scalars
-      INTEGER jsp,nk,nred,ne_all,ne_found
+      INTEGER jsp,nk,nred,ne_all,ne_found,nk_i
       INTEGER ne,lh0
       INTEGER isp,i,j,err
       LOGICAL l_wu,l_file,l_real,l_zref
@@ -132,8 +132,8 @@ CONTAINS
       unfoldingBuffer = CMPLX(0.0,0.0)
 
       DO jsp = 1,MERGE(1,input%jspins,noco%l_noco)
-         k_loop:DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
-
+         k_loop:DO nk_i = 1,size(mpi%k_list)
+            nk=mpi%k_list(i)
             ! Set up lapw list
             CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,l_zref, mpi)
             call timestart("Setup of H&S matrices")

eigen_soc/eigenso.F90

@@ -60,9 +60,9 @@ CONTAINS
     !     ..
     !     ..
     !     .. Local Scalars ..
-    INTEGER i,j,nk,jspin,n ,l
+    INTEGER i,j,nk,nk_i,jspin,n ,l
     ! INTEGER n_loc,n_plus,i_plus,
-    INTEGER n_end,nsz,nmat,n_stride
+    INTEGER nsz,nmat,n_stride
     LOGICAL l_socvec   !,l_all
     INTEGER wannierspin
     TYPE(t_usdus)        :: usdus
@@ -129,25 +129,9 @@ CONTAINS
     CALL timestop("eigenso: spnorb")
     !
     !--->    loop over k-points: each can be a separate task
-    !
-    !n_loc = INT(kpts%nkpt/mpi%isize)
-    !n_plus = kpts%nkpt - mpi%isize*n_loc
-    !i_plus = -1
-    !IF (mpi%irank.LT.n_plus) i_plus = 0
-    !n_end = (mpi%irank+1)+(n_loc+i_plus)*mpi%isize
-    !
-#if defined(CPP_MPI)
-     n_stride = kpts%nkpt/mpi%n_groups
-#else
-     n_stride = 1
-#endif
-     n_end = kpts%nkpt
-    !write(*,'(4i12)') mpi%irank, mpi%n_groups, n_stride, mpi%n_start
-    !
-    !--->  start loop k-pts
-    !
-    ! DO  nk = mpi%irank+1,n_end,mpi%isize
-     DO nk = mpi%n_start,n_end,n_stride
+    !DO nk_i=1,SIZE(mpi%k_list)
+        nk=mpi%k_list(nk_i)
+     !DO nk = mpi%n_start,n_end,n_stride
        CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,.FALSE., mpi)
        ALLOCATE( zso(lapw%nv(1)+atoms%nlotot,2*DIMENSION%neigd,wannierspin))
        zso(:,:,:) = CMPLX(0.0,0.0)

hybrid/hybrid.F90

@@ -127,8 +127,8 @@ CONTAINS
           call timestop("HF_setup")
       
       
-
-          DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
+          DO nk = 1,kpts%nkpt
+          !DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
              CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,l_zref)
              CALL hsfock(nk,atoms,hybrid,lapw,DIMENSION,kpts,jsp,input,hybdat,eig_irr,sym,cell,&
                          noco,results,iterHF,MAXVAL(hybrid%nobd),xcpot,mpi)

mpi/setupMPI.F90

@@ -16,7 +16,7 @@ CONTAINS
     INTEGER,INTENT(in)           :: nkpt
     TYPE(t_mpi),INTENT(inout)    :: mpi
 
-    integer :: omp=-1
+    INTEGER :: omp=-1,i
 
     !$ omp=omp_get_max_threads()
     if (mpi%irank==0) THEN
@@ -39,12 +39,14 @@ CONTAINS
     IF (mpi%isize==1) THEN
        !give some info on available parallelisation
        CALL priv_dist_info(nkpt)
-       mpi%n_start=1
-       mpi%n_stride=1
        mpi%n_rank=0
        mpi%n_size=1
-       mpi%n_groups=1
        mpi%sub_comm=mpi%mpi_comm
+       IF (ALLOCATED(kpts%k_list)) DEALLOCATE(mpi%k_List,mpi%ev_list))
+       ALLOCATE(mpi%k_list(kpts%nkpts))
+       mpi%k_list=[(i,i=1,kpts%nkpts)]
+       ALLOCATE(mpi%ev_list(neigd))
+       mpi%ev_list=[(i,i=1,neigd)]
     END IF
 #ifdef CPP_MPI
     !Distribute the work
@@ -107,13 +109,16 @@ CONTAINS
        IF ((MOD(mpi%isize,n_members) == 0).AND.(MOD(nkpt,n_members) == 0) ) EXIT
        n_members = n_members - 1
     ENDDO
-    mpi%n_groups = nkpt/n_members
+    ALLOCATE(mpi%k_list(nkpt/n_members))
+    mpi%k_list=[(nk, nk=nkpt/n_members,nkpt,n_members )]
+
+    !mpi%n_groups = nkpt/n_members
     mpi%n_size   = mpi%isize/n_members
-    mpi%n_stride = n_members
+    !mpi%n_stride = n_members
     IF (mpi%irank == 0) THEN
        WRITE(*,*) 'k-points in parallel: ',n_members
        WRITE(*,*) "pe's per k-point:     ",mpi%n_size
-       WRITE(*,*) '# of k-point loops:   ',mpi%n_groups
+       WRITE(*,*) '# of k-point loops:   ',nkpt/n_members
     ENDIF
   END SUBROUTINE priv_distribute_k
 
@@ -128,7 +133,7 @@ CONTAINS
     LOGICAL :: compact ! Deside how to distribute k-points
 
     compact = .true.
-    n_members = nkpt/mpi%n_groups
+    n_members = mpi%isize/mpi%n_size
     
     ! now, we make the groups
     
@@ -188,6 +193,9 @@ CONTAINS
     !write (*,"(a,i0,100i4)") "MPI:",mpi%sub_comm,mpi%irank,mpi%n_groups,mpi%n_size,n,i_mygroup
 
     CALL MPI_COMM_RANK (mpi%SUB_COMM,mpi%n_rank,ierr)
+    ALLOCATE(mpi%ev_list(neig/mpi%n_size+1))
+    mpi%ev_list=[(i,i=mpi%irank+1,neig,mpi%n_size)]
+    
 #endif
   END SUBROUTINE priv_create_comm
 

types/types_mpi.F90

@@ -5,14 +5,15 @@
 !--------------------------------------------------------------------------------
 MODULE m_types_mpi
   TYPE t_mpi
+     !k-point parallelism
      INTEGER :: mpi_comm !< replaces MPI_COMM_WORLD
      INTEGER :: irank    !< rank of task in mpi_comm
      INTEGER :: isize    !< no of tasks in mpi_comm
-     INTEGER :: n_start  !< no of first k-point to calculate on this PE
-     INTEGER :: n_stride !< stride for k-loops
-     INTEGER :: n_size   !< PE per kpoint, i.e. "isize" for eigenvalue parallelization
-     INTEGER :: n_groups !< No of k-loops per PE
+     INTEGER,ALLOCATABLE :: k_list(:)
+     !Eigenvalue parallelism
      INTEGER :: sub_comm !< Sub-Communicator for eigenvalue parallelization (all PE working on same k-point)
      INTEGER :: n_rank   !< rank in sub_comm
+     INTEGER :: n_size   !< PE per kpoint, i.e. "isize" for eigenvalue parallelization
+     INTEGER,ALLOCATABLE :: ev_list(:)
   END TYPE t_mpi
 END MODULE m_types_mpi