From 9be76d3ed6d0b580bf069459e4bab2faccc537f2 Mon Sep 17 00:00:00 2001
From: "Paul F. Baumeister" <p.baumeister@fz-juelich.de>
Date: Fri, 10 Sep 2021 10:23:29 +0200
Subject: [PATCH] update code activated by -D DEBUG macro in TYPE=debug
Makefile option
---
source/KKRnano/source/Makefile | 14 ++++++++------
source/KKRnano/source/RefCluster_mod.F90 | 2 +-
.../source/madelung/MadelungCalculator_mod.F90 | 2 +-
.../KKRnano/source/parallel/KKRnano_Comm_mod.F90 | 1 +
4 files changed, 11 insertions(+), 8 deletions(-)
diff --git a/source/KKRnano/source/Makefile b/source/KKRnano/source/Makefile
index cfb93cf13..759599018 100644
--- a/source/KKRnano/source/Makefile
+++ b/source/KKRnano/source/Makefile
@@ -26,6 +26,10 @@ FC90FLAGS =
FCFLAGS =
PPFLAGS =
PPFLAGS += -D USE_VOROWEIGHTS
+ifeq ($(TYPE),debug)
+ PPFLAGS += -D DEBUG
+endif
+# PPFLAGS += -D NDEBUG
# PPFLAGS += -D BENCHMARK_tfQMR
# PPFLAGS += -D EXPORT_tfQMR_PROBLEM
@@ -33,7 +37,6 @@ PPFLAGS += -D USE_VOROWEIGHTS
# PPFLAGS += -D TRANSPOSE_TO_ROW_MAJOR
### TRANSPOSE_TO_ROW_MAJOR seems to work, however, there was a bug in col_norms about the non-linearity of DZNRM2, so we have to see which references went wrong
#PPFLAGS += -D SUPERCELL_ELECTROSTATICS=8
-# -D NDEBUG
LDFLAGS =
# ========= IFF Workstations ============
@@ -42,9 +45,9 @@ ifeq ($(PLATFORM),ifort)
FC = mpiifort -warn all
FC90 = mpiifort -warn all
# -module <path> specifies where to put .mod files
- ifeq ($(SMP),openmp)
- FCFLAGS += -qopenmp
- endif
+ ifeq ($(SMP),openmp)
+ FCFLAGS += -qopenmp
+ endif
FCFLAGS += -module $(BUILDDIR)
FCFLAGS += -I $(BUILDDIR)
# PPFLAGS += -D TASKLOCAL_FILES
@@ -62,7 +65,7 @@ ifeq ($(PLATFORM),ifort)
FCFLAGS += -O0 -g -check bounds -traceback -debug all -check all
PPFLAGS += -D USE_MTRADII -D USE_OLD_MESH -D NOLOGGING
else ifeq ($(TYPE),voronoi_mesh)
- FCFLAGS += -O2
+ FCFLAGS += -O2
PPFLAGS += -D NOLOGGING -D USE_OLD_MESH
else ifeq ($(TYPE),voronoi_mesh_debug)
FCFLAGS += -O0 -g -check bounds -traceback -debug all -check all -fpe1
@@ -73,7 +76,6 @@ ifeq ($(PLATFORM),ifort)
else ifeq ($(TYPE),voronoi_mesh_print_mtradii)
FCFLAGS += -O0 -g
PPFLAGS += -D NOLOGGING -D USE_OLD_MESH -D PRINT_MTRADII
-
else
FCFLAGS += -O2
PPFLAGS += -D NOLOGGING
diff --git a/source/KKRnano/source/RefCluster_mod.F90 b/source/KKRnano/source/RefCluster_mod.F90
index 1199b1157..67ee595f1 100644
--- a/source/KKRnano/source/RefCluster_mod.F90
+++ b/source/KKRnano/source/RefCluster_mod.F90
@@ -166,7 +166,7 @@ module RefCluster_mod
#ifdef DEBUG
write(*,'(a,2(i0,a),9999(" ",i0))') 'for atom #',source_atom_index,' indn0(1:',self%numn0,') =',self%indn0(:)
- write(*,'(a,3F16.12)') 'rcls(:,1) = ',rcls(1:3,1)
+ write(*,'(a,3F16.12)') 'rcls(:,1) = ',self%rcls(1:3,1)
#endif
! todo: display some statistics
#ifdef DEBUG
diff --git a/source/KKRnano/source/madelung/MadelungCalculator_mod.F90 b/source/KKRnano/source/madelung/MadelungCalculator_mod.F90
index 7eeafff7e..da8839117 100644
--- a/source/KKRnano/source/madelung/MadelungCalculator_mod.F90
+++ b/source/KKRnano/source/madelung/MadelungCalculator_mod.F90
@@ -886,7 +886,7 @@ module MadelungCalculator_mod
det = determinant3x3_r(a)
if(det == 0.) then
#ifdef DEBUG
- if(o>0) write(o,'(9A)') sym,' invert3x3: determinant = 0.'
+ write(*,'(9A)') ' invert3x3: determinant = 0.'
#endif
inverse = 0.
return
diff --git a/source/KKRnano/source/parallel/KKRnano_Comm_mod.F90 b/source/KKRnano/source/parallel/KKRnano_Comm_mod.F90
index fbe5f4e67..76d54bfa3 100644
--- a/source/KKRnano/source/parallel/KKRnano_Comm_mod.F90
+++ b/source/KKRnano/source/parallel/KKRnano_Comm_mod.F90
@@ -79,6 +79,7 @@ module KKRnano_Comm_mod
!> Set the number of OpenMP threads to nthrds.
subroutine setKKRnanoNumThreads(nthrds)
integer, intent(in) :: nthrds
+!$ external :: OMP_SET_NUM_THREADS
if (nthrds > 0) then
!$ call OMP_SET_NUM_THREADS(NTHRDS)
endif ! nthrds > 0
--
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