From b1a4e97e8e1047a31c6359a10f75249cb01350d9 Mon Sep 17 00:00:00 2001
From: Rudolf Zeller <ru.zeller@fz-juelich.de>
Date: Wed, 13 Jan 2021 18:54:12 +0100
Subject: [PATCH] Changes for JURECA, Hawk and PGI-1 Cluster
---
source/KKRnano/source/Makefile | 18 +++++++++---------
1 file changed, 9 insertions(+), 9 deletions(-)
diff --git a/source/KKRnano/source/Makefile b/source/KKRnano/source/Makefile
index 04592b9fb..d4893402d 100644
--- a/source/KKRnano/source/Makefile
+++ b/source/KKRnano/source/Makefile
@@ -70,7 +70,7 @@ 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 -xHost
+ FCFLAGS += -O2
PPFLAGS += -D NOLOGGING -D USE_OLD_MESH
else ifeq ($(TYPE),voronoi_mesh_debug)
FCFLAGS += -O0 -g -check bounds -traceback -debug all -check all -fpe1
@@ -83,7 +83,7 @@ ifeq ($(PLATFORM),ifort)
PPFLAGS += -D NOLOGGING -D USE_OLD_MESH -D PRINT_MTRADII
else
- FCFLAGS += -O2 -xHost
+ FCFLAGS += -O2
PPFLAGS += -D NOLOGGING
endif
endif
@@ -116,7 +116,6 @@ endif
# ================== JURECA ======================
-# optimal setup on one node seems to be 8MPI/3OMP for 64 atoms
# The following software stages were tested and work:
# module --force purge
# module use /usr/local/software/jureca/OtherStages
@@ -132,21 +131,21 @@ ifeq ($(PLATFORM),jureca)
FCFLAGS += -module $(BUILDDIR)
FCFLAGS += -I $(BUILDDIR)
# PPFLAGS += -D TASKLOCAL_FILES
- FCFLAGS += -g
+ FCFLAGS += -g -march=core-avx2
LDFLAGS += -g -L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl
ifeq ($(TYPE),debug_light)
FCFLAGS += -O0 -g
else ifeq ($(TYPE),debug)
FCFLAGS += -O0 -g -check bounds -traceback -debug all -check all -fpe1
else ifeq ($(TYPE),mtradii)
- FCFLAGS += -O2 -xHost
+ FCFLAGS += -O2
PPFLAGS += -D USE_MTRADII
PPFLAGS += -D NOLOGGING -D USE_OLD_MESH
else ifeq ($(TYPE),debug_mtradii)
FCFLAGS += -O0 -g -check bounds -traceback -debug all -check all
PPFLAGS += -D USE_MTRADII
else ifeq ($(TYPE),voronoi_mesh)
- FCFLAGS += -O2 -xHost
+ FCFLAGS += -O2
PPFLAGS += -D NOLOGGING -D USE_OLD_MESH
else ifeq ($(TYPE),voronoi_mesh_debug)
FCFLAGS += -O0 -g -check bounds -traceback -debug all -check all -fpe1
@@ -155,7 +154,7 @@ ifeq ($(PLATFORM),jureca)
FCFLAGS += -O0 -g
PPFLAGS += -D NOLOGGING -D USE_OLD_MESH
else
- FCFLAGS += -O2 -xHost
+ FCFLAGS += -O2
PPFLAGS += -D NOLOGGING
endif
endif
@@ -204,14 +203,14 @@ ifeq ($(PLATFORM),jureca_knl)
PPFLAGS += -D NOLOGGING
endif
endif
-# ================== HAZEL HEN ======================
+# ================== HAWK ===========================
# Usage of Intel compiler and Intel MKL seems to give best results:
# module swap PrgEnv-cray PrgEnv-intel
# module unload cray-libsci
# Remarks: - Bad GGA performance -> Use LDA!
# - Home directory slow -> Use Workspace (see HLRS wiki)
# - If 'seg 0' error occurs, add 'module unload craype-hugepages16M' to job file
-ifeq ($(PLATFORM),hazelhen)
+ifeq ($(PLATFORM),hawk)
FC = ftn
FC90 = ftn
# -module <path> specifies where to put .mod files
@@ -565,5 +564,6 @@ ChebMeshData_mod.o: InputParams_mod.o RadialMeshData_mod.o
Truncation_mod.o: Logging_mod.o Exceptions_mod.o TruncationZone_mod.o
NonCollinearMagnetism_mod.o: RadialMeshData_mod.o ChebMeshData_mod.o read_formatted_shapefun_mod.o
NonCollinearMagnetismData_mod.o: Exceptions_mod.o
+vintras_new.o: SingleSiteHelpers_mod.o
# DO NOT DELETE
--
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