Merge pull request #272 from OrderN/ic-system-make

Version Control system.make for different machines
2023-10-04 14:56:35 +01:00 · 2023-10-04 14:56:35 +01:00 · 00329bba12
parent a438a1fd7c c9ffb73791
commit 00329bba12
8 changed files with 151 additions and 22 deletions
--- a/.github/workflows/makefile.yml
+++ b/.github/workflows/makefile.yml
@ -62,8 +62,7 @@ jobs:
    - name: Build
      working-directory: ${{github.workspace}}/src
      run: |
-        cp gha.make system.make
-        make -j ${{matrix.np}}
+        make -j ${{matrix.np}} SYSTEM=gha

    - name: Run test 001
      working-directory: ${{github.workspace}}/testsuite/test_001_bulk_Si_1proc_Diag
--- a/.gitignore
+++ b/.gitignore
@ -1,3 +1,4 @@
 bin/*
 deps.obj.inc
-*~
+*~
+src/system/system.make
--- a/docs/installing.rst
+++ b/docs/installing.rst
@ -44,8 +44,14 @@ a working MPI installation including a Fortran90 compiler (often
 Additionally, Conquest can use LibXC if it is available (v2.x or
 later).

-The library locations are set in the ``system.make`` file in the ``src/``
-directory, along with other parameters needed for compilation.
+The library locations are set in the ``system.<systemname>.make`` file in the ``src/system``
+directory, along with other parameters needed for compilation. ``system.<systemname>.make``
+files are provided for some HPC systems used by the community, but if you want to run
+locally or on a different system, you need to provide an appropriate ``system.<systemname>.make``
+file. Use ``src/system/system.example.make`` as a starting point. Get the ``<systemname>``
+by running ``hostname -d`` in your prompt, then name your file appropriately and move it to
+the ``src/system`` directory. If ``hostname -d`` returns empty (e.g. you are running on a
+local machine), the system-specific makefile should be named ``system.make``.

 * ``FC`` (typically ``FC=mpif90`` will be all that is required)
 * ``COMPFLAGS`` (set these to specify compiler options such as
--- a/src/Makefile
+++ b/src/Makefile
@ -24,7 +24,19 @@ MULT_KERN = default
 DIAG_DUMMY = 

 #Include system-dependent variables
-include system.make
+#Get the system name automatically.
+SYSTEM = $(shell hostname -d)
+ifneq ($(SYSTEM),)
+SYSTEM_PATH = system/system.$(SYSTEM).make
+else
+SYSTEM_PATH = system/system.make
+endif
+ifneq ("$(wildcard $(SYSTEM_PATH))","")
+$(info Building on SYSTEM $(SYSTEM), using makefile $(SYSTEM_PATH))
+include $(SYSTEM_PATH)
+else
+$(error Cannot find $(SYSTEM_PATH) file for system $(SYSTEM). Please make one, using system/system.example.make as an example)
+endif

 #Include lists of object files
 include matrix.obj
@ -53,7 +65,7 @@ NODE_OBJECTS_NODS = main.o datatypes_module.o numbers_module.o
 SRCS_NODS = $(NODE_OBJECTS_NODS:.o=.f90) basic_types.f90 datatypes_module.f90 matrix_data_module.f90 numbers_module.f90 

 #Dependency rule
-deps.obj.inc: $(SRCS_NODS) system.make
+deps.obj.inc: $(SRCS_NODS) $(SYSTEM_PATH)
 	touch $(COMMENT)
 	$(ECHOSTR) "module datestamp" > datestamp.f90
 	$(ECHOSTR) "  implicit none" >> datestamp.f90
@ -92,7 +104,7 @@ initial_read_module.o:initial_read_module.f90 datestamp.o
 #	$(FC) $(COMPFLAGS) -c datestamp.f90

 tar:
-	tar cvf ../$(TARNAME) *.f *.f90 *.obj Makefile* makemake system.make system/*.make FFT/*.f FFT/Makefile template* utilities/*f90 utilities/Makefile
+	tar cvf ../$(TARNAME) *.f *.f90 *.obj Makefile* makemake $(SYSTEM_PATH) system/*.make FFT/*.f FFT/Makefile template* utilities/*f90 utilities/Makefile
 	gzip ../$(TARNAME)

 clean:
@ -141,7 +153,7 @@ notimers:
 	  grep -vi 'timer_' $${objectfile} > $(NOTIMERS_DIR)/$${objectfile}; \
 	done
 	@rm -f $(NOTIMERS_DIR)/timer_*.f90
-	@cp -pfr FFT Makefile Makefile.Doc utilities *.f makemake system.make $(NOTIMERS_DIR)/
+	@cp -pfr FFT Makefile Makefile.Doc utilities *.f makemake $(SYSTEM_PATH) $(NOTIMERS_DIR)/
 	@echo "New sources without timers are in $(NOTIMERS_DIR)"

 nostdtimers:
@ -159,7 +171,7 @@ nostdtimers:
 	  grep -vi 'timer_std' $${objectfile} > $(NOSTDTIMERS_DIR)/$${objectfile}; \
 	done
 	@rm -f ${NOSTDTIMERS_DIR}/timer_std*.f90
-	@cp -pfr FFT Makefile Makefile.Doc utilities *.f makemake system.make $(NOSTDTIMERS_DIR)/
+	@cp -pfr FFT Makefile Makefile.Doc utilities *.f makemake $(SYSTEM_PATH) $(NOSTDTIMERS_DIR)/
 	@echo "New sources without standard timers are in $(NOSTDTIMERS_DIR)"

 noloctimers:
@ -171,7 +183,7 @@ noloctimers:
 	do \
 	  grep -vi 'tmr_l' $${sourcefile} > $(NOLOCTIMERS_DIR)/$${sourcefile}; \
 	done
-	@cp -pfr FFT Makefile Makefile.Doc utilities *.f *.obj makemake system.make $(NOLOCTIMERS_DIR)/
+	@cp -pfr FFT Makefile Makefile.Doc utilities *.f *.obj makemake $(SYSTEM_PATH) $(NOLOCTIMERS_DIR)/
 	@echo "New sources without local timers are in $(NOLOCTIMERS_DIR)"


--- a/src/system/system.example.make
+++ b/src/system/system.example.make
@ -1,16 +1,18 @@
-#
+# This is an example system-specific makefile. You will need to adjust
+# it for the actual system you are running on.

 # Set compilers
 FC=mpif90
 F77=mpif77

-# Linking flags
-LINKFLAGS= -L/usr/local/lib
-ARFLAGS=
+# OpenMP flags
+# Set this to "OMPFLAGS= " if compiling without openmp
+# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp
+OMPFLAGS= 

 # Compilation flags
 # NB for gcc10 you need to add -fallow-argument-mismatch
-COMPFLAGS= -O3 $(XC_COMPFLAGS)
+COMPFLAGS= -O3 $(OMPFLAGS) $(XC_COMPFLAGS)
 COMPFLAGS_F77= $(COMPFLAGS)

 # Set BLAS and LAPACK libraries
@ -18,12 +20,9 @@ COMPFLAGS_F77= $(COMPFLAGS)
 # BLAS= -lvecLibFort
 # Intel MKL use the Intel tool
 # Generic
-# BLAS= -llapack -lblas
+BLAS= -llapack -lblas

-# Full library call; remove scalapack if using dummy diag module
-LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS)
-
-# LibXC compatibility (LibXC below) or Conquest XC library
+# LibXC: choose between LibXC compatibility below or Conquest XC library

 # Conquest XC library
 #XC_LIBRARY = CQ
@ -32,7 +31,7 @@ LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS)

 # LibXC compatibility
 # Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface)
-# XC_LIBRARY = LibXC_v4
+#XC_LIBRARY = LibXC_v4
 XC_LIBRARY = LibXC_v5
 XC_LIB = -lxcf90 -lxc
 XC_COMPFLAGS = -I/usr/local/include
@ -41,6 +40,14 @@ XC_COMPFLAGS = -I/usr/local/include
 FFT_LIB=-lfftw3
 FFT_OBJ=fft_fftw3.o

+# Full library call; remove -lscalapack if using dummy diag module.
+# If using OpenMPI, use -lscalapack-openmpi instead.
+LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS)
+
+# Linking flags
+LINKFLAGS= -L/usr/local/lib $(OMPFLAGS)
+ARFLAGS=
+
 # Matrix multiplication kernel type
 MULT_KERN = default
 # Use dummy DiagModule or not
--- a/src/system/system.gha.make
+++ b/src/system/system.gha.make
@ -1,3 +1,5 @@
+# System-specific makefile for the GitHub Actions runners.
+
 # Linking flags
 LINKFLAGS=-fopenmp -L/usr/lib -L/usr/lib/x86_64-linux-gnu
 ARFLAGS=
--- a/src/system/system.ib.young.ucl.ac.uk.make
+++ b/src/system/system.ib.young.ucl.ac.uk.make
@ -0,0 +1,41 @@
+# This is a system.make file for the MMM young Tier 2 machine. See
+# https://www.rc.ucl.ac.uk/docs/Clusters/Young/ for details
+
+# Set compilers
+FC=mpif90
+F77=mpif77
+
+# OpenMP flags
+OMPFLAGS= -fopenmp
+
+# Linking flags
+LINKFLAGS=  -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -ldl $(OMPFLAGS) $(XC_LIB)
+ARFLAGS=
+
+# Compilation flags
+# NB for gcc10 you need to add -fallow-argument-mismatch
+COMPFLAGS= -g -O2 $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include"
+COMPFLAGS_F77= $(COMPFLAGS)
+
+# LibXC compatibility
+# Choose LibXC version: v4 or v5
+XC_LIBRARY = LibXC_v4
+XC_LIB = -L/shared/ucl/apps/libxc/4.2.3/intel-2018/lib -lxcf90 -lxc
+XC_COMPFLAGS = -I/shared/ucl/apps/libxc/4.2.3/intel-2018/include
+
+#XC_LIBRARY = LibXC_v5
+#XC_LIB = -L/home/cceaosk/libxc-5.2.3/install/lib64/ -lxc -lxcf90
+#XC_COMPFLAGS = -I/home/cceaosk/libxc-5.2.3/install/include/
+
+# Set FFT library
+FFT_LIB=-lmkl_rt
+FFT_OBJ=fft_fftw3.o
+
+# Matrix multiplication kernel type
+MULT_KERN = ompGemm_m
+# Use dummy DiagModule or not
+DIAG_DUMMY =
+
+# Full library call; remove scalapack if using dummy diag module
+LIBS= $(FFT_LIB) $(XC_LIB)
+
--- a/src/system/system.kathleen.ucl.ac.uk.make
+++ b/src/system/system.kathleen.ucl.ac.uk.make
@ -0,0 +1,61 @@
+# This is a system.make file for the UCL Kathleen machine. See
+# https://www.rc.ucl.ac.uk/docs/Clusters/Kathleen/ for details
+
+
+# Set compilers
+FC=mpif90
+F77=mpif77
+
+# OpenMP flags
+# Set this to "OMPFLAGS= " if compiling without openmp
+# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp
+OMPFLAGS= -fopenmp
+
+# Compilation flags
+# NB for gcc10 you need to add -fallow-argument-mismatch
+COMPFLAGS= -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include"
+COMPFLAGS_F77= $(COMPFLAGS)
+
+# Set BLAS and LAPACK libraries
+# MacOS X
+# BLAS= -lvecLibFort
+# Intel MKL use the Intel tool
+# Generic
+#BLAS= -llapack -lblas
+
+# LibXC: choose between LibXC compatibility below or Conquest XC library
+
+# Conquest XC library
+XC_LIBRARY = CQ
+XC_LIB =
+XC_COMPFLAGS =
+
+# LibXC compatibility
+# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface)
+# XC_LIBRARY = LibXC_v4
+#XC_LIBRARY = LibXC_v5
+#XC_LIB = -lxcf90 -lxc
+#XC_COMPFLAGS = -I/usr/local/include
+
+# Set FFT library
+FFT_LIB=-lmkl_rt
+FFT_OBJ=fft_fftw3.o
+
+# Full library call; remove scalapack if using dummy diag module
+# If using OpenMPI, use -lscalapack-openmpi instead.
+#LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS)
+LIBS= $(FFT_LIB) $(XC_LIB)
+
+# Linking flags
+LINKFLAGS= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -ldl $(OMPFLAGS) $(XC_LIB)
+ARFLAGS=
+
+# Matrix multiplication kernel type
+MULT_KERN = ompGemm
+# Use dummy DiagModule or not
+DIAG_DUMMY =
+# Use dummy omp_module or not.
+# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp
+# Set this to "OMP_DUMMY = " if compiling with openmp
+OMP_DUMMY = 
+