diff --git a/source/KKRnano/regtests/run_test.sh b/source/KKRnano/regtests/run_test.sh
index 02cfb37a9005361d93f7ba2f7ecf5a80be9a0971..117c9a1277429a052cdbe6bd15419a991e8859ec 100755
--- a/source/KKRnano/regtests/run_test.sh
+++ b/source/KKRnano/regtests/run_test.sh
@@ -1,6 +1,8 @@
#!/bin/sh
ARCHIVE=loggs
+export LD_LIBRARY_PATH=$MKLROOT/lib/intel64:$LD_LIBRARY_PATH
+
## today's date, hour, minute
day=`date "+%Y%m%d%H%M"`
diff --git a/source/KKRnano/source/IterativeSolver/KKRmat_mod.F90 b/source/KKRnano/source/IterativeSolver/KKRmat_mod.F90
index fc05a235fda05dea5a6744aefe0c4469e461add7..6cabb140dd7bb928e4e5995f9377d20841cc8a97 100644
--- a/source/KKRnano/source/IterativeSolver/KKRmat_mod.F90
+++ b/source/KKRnano/source/IterativeSolver/KKRmat_mod.F90
@@ -221,6 +221,8 @@ module KKRmat_mod
use DirectSolver_mod, only: DirectSolver, solve
#ifdef has_tfQMRgpu
use tfqmrgpu, only: tfqmrgpu_bsrsv_complete ! all-in-one GPU solver interface for rapid integration
+ use SolverStats_mod, only: reduce
+ use TimerMpi_mod, only: startTimer, stopTimer
#endif
use SparseMatrixDescription_mod, only: dump
use InitialGuess_mod, only: InitialGuess, load, store
@@ -261,10 +263,8 @@ module KKRmat_mod
double complex :: tracek ! LLY
#ifdef has_tfQMRgpu
- integer :: o = 6
- integer :: ierr = 1
- integer :: iterations, lda
- double precision :: residuum
+ integer (kind=4) :: o, ierr, iterations, lda
+ real (kind=8) :: residual
#endif
integer :: num_trunc_atoms, lmsd, lm1, idx_lly, i1
@@ -395,15 +395,23 @@ module KKRmat_mod
case (5) ! GPU solver
#ifdef has_tfQMRgpu
- iterations = 1000
- residuum = 1e-7
- lda = size(op%mat_A, 1)
+ o=0
+ ierr=0
+
+ iterations = 2000
+ residual = iterative_solver%qmrbound
+ lda = size(op%mat_A, 1)
+ call startTimer(kernel_timer)
+ ! write(*,*) "Written by us: ", size(op%bsr_X%ColIndex)
call tfqmrgpu_bsrsv_complete(op%bsr_A%nRows, lda, &
- op%bsr_A%RowStart, op%bsr_A%ColIndex, op%mat_A(:,:,:,0), 'n', & !! A (in)
- op%bsr_X%RowStart, op%bsr_X%ColIndex, op%mat_X, 'n', & !! X (out)
- op%bsr_B%RowStart, op%bsr_B%ColIndex, op%mat_B, 'n', & !! B (in)
- iterations, residuum, o, ierr)
+ op%bsr_A%RowStart, op%bsr_A%ColIndex, op%mat_A(:,:,:,0), 't', & !! A (in)
+ op%bsr_X%RowStart, op%bsr_X%ColIndex, op%mat_X, 't', & !! X (out)
+ op%bsr_B%RowStart, op%bsr_B%ColIndex, op%mat_B, 't', & !! B (in)
+ iterations, residual, o, ierr)
+ call stopTimer(kernel_timer)
+ call reduce(iterative_solver%stats, iterations, residual, 0_8)
+
#else
warn(6, "GPU solver needs -D has_tfQMRgpu (Problem is not solved) solver_type ="+solver_type)
#endif
@@ -412,6 +420,10 @@ module KKRmat_mod
warn(6, "No solver selected! Problem is not solved, solver_type ="+solver_type)
endselect ! solver_type
+ !call dump(op%mat_X, "solution_form.dat", formatted=.true.)
+ !call dump(op%mat_B, "rhs_form.dat", formatted=.true.)
+ !stop __FILE__
+
TESTARRAYLOG(3, op%mat_B)
TESTARRAYLOG(3, op%mat_X)
! RESULT: mat_X
diff --git a/source/KKRnano/source/IterativeSolver/fillKKRMatrix_mod.F90 b/source/KKRnano/source/IterativeSolver/fillKKRMatrix_mod.F90
index 745f05f02eacdd1fba5e36ca513a27659a70cc15..88ea971c0eda163bc5f8e31b8ed227acd3fd7c2e 100644
--- a/source/KKRnano/source/IterativeSolver/fillKKRMatrix_mod.F90
+++ b/source/KKRnano/source/IterativeSolver/fillKKRMatrix_mod.F90
@@ -32,7 +32,7 @@ module fillKKRMatrix_mod
type(SparseMatrixDescription), intent(out) :: bsr_X
integer(kind=1), intent(in) :: lmax_a(:,:) !< lmax of each interaction dim(naez_trc,num_local_atoms), -1: truncated
- integer, parameter :: GROUPING = 0 ! -1:never, 0:auto, 1:always
+ integer, parameter :: GROUPING = -1 ! -1:never, 0:auto, 1:always
integer :: iRow, jCol, Xind, nnzb, group
nnzb = count(lmax_a >= 0) ! number of non-zero blocks in X
@@ -46,7 +46,7 @@ module fillKKRMatrix_mod
endif
if (group > 0) then
-
+ !write(*,*) "we are in group > 0"
call create(bsr_X, nRows=size(lmax_a, 1), nnzb=size(lmax_a, 1), nCols=1)
! generate BSR descriptor of a flat structure, fuse RHS atoms into rectangular blocks
diff --git a/source/KKRnano/source/Makefile b/source/KKRnano/source/Makefile
index d4893402d597b067ef3b94e23d594ed235a7c2f6..b552c82cc38743759993528b0b81f425dd5b6b70 100644
--- a/source/KKRnano/source/Makefile
+++ b/source/KKRnano/source/Makefile
@@ -7,9 +7,6 @@ TYPE ?= nodebug
### the user may specify SMP=openmp as a command line argument to make
SMP ?= none
-### can we make use of the tfQMRgpu library
-tfQMRgpu ?= no
-
PROGRAM = kkr.exe
# Path to put object files and module files
@@ -21,14 +18,9 @@ EXTRA_FLAGS ?=
tfQMRgpu ?= no
ifeq ($(tfQMRgpu),yes)
EXTRA_FLAGS += -D has_tfQMRgpu
- CUDA_PATH=-L/usr/local/zam/CUDA/cuda-9.1/lib64
+ TFQMRGPU_PATH = $(HOME)/tfQMRgpu
endif
-EXTRA_FLAGS ?=
-
-ifeq ($(tfQMRgpu),yes)
- EXTRA_FLAGS += -D has_tfQMRgpu
-endif
FC90FLAGS =
FCFLAGS =
@@ -388,22 +380,15 @@ 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 $(DIR)/*.F95))
+ifeq ($(tfQMRgpu),yes)
+ SRCS90FPP += $(TFQMRGPU_PATH)/tfqmrgpu_Fortran_example.F90
+ LDFLAGS += -L$(TFQMRGPU_PATH)/lib64 -ltfQMRgpu_Fortran -ltfQMRgpu
+endif
+
OBJS=
LINKER= $(FC90)
-ifeq ($(tfQMRgpu),yes)
- OBJS += tfqmrgpu_Fortran.o
- OBJS += tfqmrgpu_Fortran_wrappers.o
- OBJS += tfqmrgpu.o
- SRCS90FPP += GPU/tfqmrgpu_Fortran.F90
-# LDFLAGS += $(CUDA_PATH) -gfortran -lcudart -lnvToolsExt -lm -lcurand \
-# -L/usr/lib64/gcc/x86_64-suse-linux/4.8 \
-# -L/usr/lib -lstdc++
- LDFLAGS += $(CUDA_PATH) -lcudart -lnvToolsExt -lm -lcurand
- LDFLAGS += -L/usr/lib -lstdc++
-# # LINKER= gfortran
-endif
# notdir extracts only filename
@@ -414,11 +399,6 @@ OBJS += $(notdir ${SRCS90FPP:.F90=.o})
OBJS += $(notdir ${SRCS95TMPL:.F95=.o})
-ifeq ($(tfQMRgpu),yes)
- OBJS += tfqmrgpu_Fortran.o tfqmrgpu_Fortran_wrappers.o tfqmrgpu.o
- LDFLAGS += -L/usr/local/cuda/lib64 -lcudart -lnvToolsExt -lm -lcurand
-endif
-
.PHONY: all
all: $(PROGRAM)
@@ -437,6 +417,12 @@ $(PROGRAM): $(OBJS)
%.o: %.F90
$(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 $(BUILDDIR)/$@
+endif
+
+
### Fortran-templates:
%.o: %.F95
sed -e 's/_TYPE/D/' $< > $(BUILDDIR)/$*.F90
@@ -456,12 +442,18 @@ clean:
test:
@echo $(OBJS)
@echo $(VPATH)
+ @echo $(SRCS90FPP)
.PHONY: depend
depend:
$(SRCS90)
makedepend
+ifeq ($(tfQMRgpu),yes)
+ KKRmat_mod.o: tfqmrgpu_Fortran_example.o
+endif
+
+
#======================== Module dependencies ========================================
KKRnano.o: Logging_mod.o KKRzero_mod.o PotentialConverter_mod.o KKRnanoParallel_mod.o BasisAtom_mod.o AtomicCore_mod.o RadialMeshData_mod.o main2_aux_mod.o ScatteringCalculation_mod.o Main2Arrays_mod.o KKRnano_Comm_mod.o ProcessKKRresults_mod.o InputParams_mod.o EBalanceHandler_mod.o LDAUData_mod.o TimerMpi_mod.o EnergyMesh_mod.o DimParams_mod.o CalculationData_mod.o