diff --git a/source/KKRnano/source/Makefile b/source/KKRnano/source/Makefile
index b552c82cc38743759993528b0b81f425dd5b6b70..cfb93cf13f35bcaa914c562fb0481c5edb9415e8 100644
--- a/source/KKRnano/source/Makefile
+++ b/source/KKRnano/source/Makefile
@@ -18,7 +18,7 @@ EXTRA_FLAGS ?=
tfQMRgpu ?= no
ifeq ($(tfQMRgpu),yes)
EXTRA_FLAGS += -D has_tfQMRgpu
- TFQMRGPU_PATH = $(HOME)/tfQMRgpu
+ TFQMRGPU_PATH = $(HOME)/tfQMRgpu
endif
@@ -318,7 +318,7 @@ PPFLAGS = -WF,-DUSE_VOROWEIGHTS -WF,-DCOMPUTE_tref_LOCALLY -WF,-DNOLOGGING
ifeq ($(SMP),openmp)
FCFLAGS += -qsmp=omp
- PPFLAGS += -WF,-DCPP_hybrid
+ PPFLAGS += -WF,-DCPP_hybrid
endif
#ESSL
@@ -328,16 +328,16 @@ endif
LDFLAGS = -L/bgsys/local/lib -lesslsmpbg -L/opt/ibmcmp/xlsmp/3.1/bglib64 -lxlsmp -L/bgsys/local/fftw3/3.3.2/fftw_g/lib/ -lfftw3
ifeq ($(TYPE),debug)
- FCFLAGS += -q64 -O0 -qstrict -g -qnosave -C -qinitauto=7FF7FFFF -WF,-DDEBUG1
+ FCFLAGS += -q64 -O0 -qstrict -g -qnosave -C -qinitauto=7FF7FFFF -WF,-DDEBUG1
else ifeq ($(TYPE),scorep)
- FC = scorep mpixlf77_r
- FC90 = scorep mpixlf90_r
- FCFLAGS += -q64 -O3 -qstrict
+ FC = scorep mpixlf77_r
+ FC90 = scorep mpixlf90_r
+ FCFLAGS += -q64 -O3 -qstrict
else ifeq ($(TYPE),voronoi_mesh)
- FCFLAGS += -q64 -O3 -qstrict
- PPFLAGS += -WF,-DUSE_OLD_MESH
+ FCFLAGS += -q64 -O3 -qstrict
+ PPFLAGS += -WF,-DUSE_OLD_MESH
else
- FCFLAGS += -q64 -O3 -qstrict
+ FCFLAGS += -q64 -O3 -qstrict
endif
#ifeq ($(USETOOL),scalasca)
@@ -380,14 +380,16 @@ SRCS90 = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.f90))
SRCSFPP = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.F))
SRCS90FPP = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.F90))
SRCS95TMPL = $(foreach DIR,$(DIRS),$(wildcard $(DIR)/*.F95))
+
+
+OBJS=
+
ifeq ($(tfQMRgpu),yes)
- SRCS90FPP += $(TFQMRGPU_PATH)/tfqmrgpu_Fortran_example.F90
LDFLAGS += -L$(TFQMRGPU_PATH)/lib64 -ltfQMRgpu_Fortran -ltfQMRgpu
+ OBJS += tfQMRgpu_mod.o
endif
-OBJS=
-
LINKER= $(FC90)
@@ -418,8 +420,10 @@ $(PROGRAM): $(OBJS)
$(FC90) $(FCFLAGS) $(EXTRA_FLAGS) $(FC90FLAGS) $(PPFLAGS) -c $< -o $(BUILDDIR)/$@
ifeq ($(tfQMRgpu),yes)
-# tfqmrgpu_Fortran_example.o: $(TFQMRGPU_PATH)/example/tfqmrgpu_Fortran_example.F90
-# $(FC90) $(FCFLAGS) $(EXTRA_FLAGS) $(FC90FLAGS) $(PPFLAGS) -c $< -o $(BUILDDIR)/$@
+# add a target tfQMRgpu
+tfQMRgpu: $(TFQMRGPU_PATH)/example/tfqmrgpu_Fortran_example.F90
+ $(FC90) -I $(TFQMRGPU_PATH)/tfQMRgpu/include $(FCFLAGS) $(EXTRA_FLAGS) \
+ $(FC90FLAGS) $(PPFLAGS) -c $< -o $(BUILDDIR)/tfQMRgpu_mod.o
endif
@@ -450,7 +454,8 @@ depend:
makedepend
ifeq ($(tfQMRgpu),yes)
- KKRmat_mod.o: tfqmrgpu_Fortran_example.o
+ # manually add a dependency
+ KKRmat_mod.o: tfQMRgpu_mod.o
endif
diff --git a/source/KKRnano/source/ScatteringCalculation_mod.F90 b/source/KKRnano/source/ScatteringCalculation_mod.F90
index 2250861b593726077e4a30a60ac93eaa4b37ca82..dbdf267b417f46754e0566a4f24f91ef44ae6375 100644
--- a/source/KKRnano/source/ScatteringCalculation_mod.F90
+++ b/source/KKRnano/source/ScatteringCalculation_mod.F90
@@ -107,7 +107,7 @@ implicit none
integer :: omp_threads !DEBUGGING
logical :: xccpl
double precision :: rMTref
- double precision, allocatable :: rMTs(:)
+ double precision, allocatable :: rMTs(:,:), rMTrefs(:,:)
double complex, allocatable :: tmatLL(:,:,:,:) !< all t-matrices inside the truncation zone
double complex, allocatable :: GmatN_buffer(:,:,:) !< GmatN for all local atoms
@@ -187,9 +187,12 @@ implicit none
enddo
endif
!---------------------------------------------------------
- allocate(rMTs(calc%trunc_zone%naez_trc))
- call distribute(calc%xTable, 1, calc%atomdata_a(:)%rMTref, rMTs) ! communicate the Muffin-Tin radii within the truncation zone
-
+ allocate(rMTs(1,calc%trunc_zone%naez_trc), rMTrefs(1,num_local_atoms))
+ rMTrefs(1,:) = calc%atomdata_a(:)%rMTref
+ ! communicate the Muffin-Tin radii within the truncation zone
+ call distribute(calc%xTable, 1, rMTrefs, rMTs)
+ deallocate(rMTrefs, stat=ist) ! ignore status
+
! IE ====================================================================
! BEGIN do loop over energies (EMPID-parallel)
! IE ====================================================================
@@ -212,7 +215,7 @@ implicit none
do iacls = 1, calc%ref_cluster_a(ila)%nacls
! this calls tref several times with the same parameters if the local atoms are close to each other
! rMTref = kkr(ila)%rMTref(iacls) ! possible if it has been communicated earlier
- rMTref = rMTs(calc%trunc_zone%trunc_atom_idx(calc%ref_cluster_a(ila)%atom(iacls)))
+ rMTref = rMTs(1,calc%trunc_zone%trunc_atom_idx(calc%ref_cluster_a(ila)%atom(iacls)))
call tref(emesh%EZ(IE), params%vref, dims%lmaxd, rMTref, &
kkr(ila)%Tref_ell(:,iacls), kkr(ila)%dTref_ell(:,iacls), derive=(dims%Lly > 0))
!if (dims%korbit == 1) then ! NOCO
diff --git a/source/KKRnano/source/parallel/two_sided_comm_mod.F95 b/source/KKRnano/source/parallel/two_sided_comm_mod.F95
index 33e4c7a94c1ec12faf9562d4a56266a99aae6ab9..2f57417df366a91b605c3e1abe8596ad301111e4 100644
--- a/source/KKRnano/source/parallel/two_sided_comm_mod.F95
+++ b/source/KKRnano/source/parallel/two_sided_comm_mod.F95
@@ -40,6 +40,8 @@
!> to replace a missing template feature in Fortran.
!> Do not use more than one name with _TYPE per line!
+! #define DEBUG
+
#define NUMBERZ double complex
#define NUMBERMPIZ MPI_DOUBLE_COMPLEX
#define NUMBERC complex
@@ -84,11 +86,12 @@ module two_sided_comm_TYPE_mod
include 'mpif.h' ! only: MPI_STATUS_SIZE, MPI_INTEGER, MPI_REQUEST_NULL
assert( self%comm /= 0 )
-
+
call MPI_Comm_rank(self%comm, myrank, ierr)
allocate(sreq(self%send_n), sstats(MPI_STATUS_SIZE,self%send_n), &
- rreq(self%recv_n), rstats(MPI_STATUS_SIZE,self%recv_n), stat=ist) ! ToDo: catch status
+ rreq(self%recv_n), rstats(MPI_STATUS_SIZE,self%recv_n), stat=ist)
+ if (ist /= 0) call MPI_Abort(self%comm, ist, ierr)
sreq(:) = MPI_REQUEST_NULL
rreq(:) = MPI_REQUEST_NULL
@@ -103,19 +106,19 @@ module two_sided_comm_TYPE_mod
do inz = self%send_start(ipair), self%send_start(ipair + 1) - 1
tag = inz - self%send_start(ipair)
iinp = self%send_index(inz)
- call MPI_Isend(Ginp(:,iinp), ncount, NUMBERMPI_TYPE, rank, tag, self%comm, sreq(inz), ierr)
#ifdef DEBUG
write(*, '(9(a,i0))') "send local _TYPE-element ",iinp,"@",myrank," with tag ",tag," to rank ",rank
#endif
+ call MPI_Isend(Ginp(:,iinp), ncount, NUMBERMPI_TYPE, rank, tag, self%comm, sreq(inz), ierr)
enddo ! inz
do inz = self%recv_start(ipair), self%recv_start(ipair + 1) - 1
tag = inz - self%recv_start(ipair)
iout = self%recv_index(inz)
- call MPI_Irecv(Gout(:,iout), ncount, NUMBERMPI_TYPE, rank, tag, self%comm, rreq(inz), ierr)
#ifdef DEBUG
write(*, '(9(a,i0))') "I (rank ",myrank,") want to receive a _TYPE-element with tag ",tag," from rank ",rank
#endif
+ call MPI_Irecv(Gout(:,iout), ncount, NUMBERMPI_TYPE, rank, tag, self%comm, rreq(inz), ierr)
enddo ! inz
else ! rank /= myrank
@@ -132,7 +135,7 @@ module two_sided_comm_TYPE_mod
write(*, '(9(a,i0))') "copy local _TYPE-element ",iinp,"@",myrank," locally"
#endif
enddo ! inz
-
+
endif ! rank /= myrank
enddo ! ipair