mirror of https://github.com/lammps/lammps.git
revamp of library builds
- remove cross compiler stuff - make use of Install.py consistent - provide options for Makefile.serial and Makefile.mpi that match those in src
This commit is contained in:
Axel Kohlmeyer
parent
0a54c34e34
commit
135b1650f1
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@ -1,2 +1,3 @@
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Makefile.lammps
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.depend
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Makefile.auto
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@ -70,23 +70,31 @@ if not os.path.exists("Makefile.%s" % machine):
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lines = open("Makefile.%s" % machine,'r').readlines()
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fp = open("Makefile.auto",'w')
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has_extramake = False
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for line in lines:
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words = line.split()
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if len(words) == 3 and extraflag and \
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words[0] == "EXTRAMAKE" and words[1] == '=':
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line = line.replace(words[2],"Makefile.lammps.%s" % suffix)
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print >>fp,line,
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if len(words) == 3 and words[0] == "EXTRAMAKE" and words[1] == '=':
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has_extramake = True
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if extraflag:
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line = line.replace(words[2],"Makefile.lammps.%s" % suffix)
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fp.write(line)
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fp.close()
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# make the library via Makefile.auto
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# make the library via Makefile.auto optionally with parallel make
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try:
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import multiprocessing
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n_cpus = multiprocessing.cpu_count()
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except:
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n_cpus = 1
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print("Building lib%s.a ..." % lib)
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cmd = "make -f Makefile.auto clean; make -f Makefile.auto"
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cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
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txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT)
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print(txt)
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print(txt.decode('UTF-8'))
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if os.path.exists("lib%s.a" % lib): print("Build was successful")
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else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
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if not os.path.exists("Makefile.lammps"):
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if has_extramake and not os.path.exists("Makefile.lammps"):
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print("lib/%s/Makefile.lammps was NOT created" % lib)
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@ -0,0 +1,71 @@
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SHELL = /bin/sh
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# which file will be copied to Makefile.lammps
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EXTRAMAKE = Makefile.lammps.linalg
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# ------ FILES ------
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SRC = \
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ivutils/src/logexc.cpp \
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systems/interact/TCP/wpmd.cpp \
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systems/interact/TCP/wpmd_split.cpp
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INC = \
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cerf.h \
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cerf2.h \
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cerf_octave.h \
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cvector_3.h \
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lapack_inter.h \
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logexc.h \
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pairhash.h \
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refobj.h \
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tcpdefs.h \
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vector_3.h \
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wavepacket.h \
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wpmd.h \
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wpmd_split.h
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# ------ DEFINITIONS ------
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LIB = libawpmd.a
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OBJ = $(SRC:.cpp=.o)
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# ------ SETTINGS ------
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# include any MPI settings needed for the ATC library to build with
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# the same MPI library that LAMMPS is built with
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CC = mpicxx
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CCFLAGS = -O3 -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include \
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-DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1
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ARCHIVE = ar
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ARCHFLAG = -rc
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DEPFLAGS = -M
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#LINK =
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#LINKFLAGS =
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USRLIB =
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SYSLIB =
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# ------ MAKE PROCEDURE ------
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lib: $(OBJ)
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$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
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@cp $(EXTRAMAKE) Makefile.lammps
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# ------ COMPILE RULES ------
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%.o:%.cpp
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$(CC) $(CCFLAGS) -c $< -o $@
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%.d:%.cpp
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$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
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# ------ DEPENDENCIES ------
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DEPENDS = $(OBJ:.o=.d)
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# ------ CLEAN ------
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clean:
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-rm -f *.d *~ $(OBJ) $(LIB)
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@ -36,8 +36,10 @@ OBJ = $(SRC:.cpp=.o)
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# include any MPI settings needed for the ATC library to build with
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# the same MPI library that LAMMPS is built with
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CC = mpic++
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CCFLAGS = -O -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include
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CC = mpicxx
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CCFLAGS = -O3 -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include \
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-DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1
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ARCHIVE = ar
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ARCHFLAG = -rc
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DEPFLAGS = -M
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@ -66,4 +68,4 @@ DEPENDS = $(OBJ:.o=.d)
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# ------ CLEAN ------
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clean:
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-rm *.d *~ $(OBJ) $(LIB)
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-rm -f *.d *~ $(OBJ) $(LIB)
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@ -0,0 +1,71 @@
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SHELL = /bin/sh
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# which file will be copied to Makefile.lammps
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EXTRAMAKE = Makefile.lammps.linalg
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# ------ FILES ------
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SRC = \
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ivutils/src/logexc.cpp \
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systems/interact/TCP/wpmd.cpp \
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systems/interact/TCP/wpmd_split.cpp
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INC = \
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cerf.h \
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cerf2.h \
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cerf_octave.h \
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cvector_3.h \
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lapack_inter.h \
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logexc.h \
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pairhash.h \
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refobj.h \
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tcpdefs.h \
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vector_3.h \
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wavepacket.h \
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wpmd.h \
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wpmd_split.h
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# ------ DEFINITIONS ------
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LIB = libawpmd.a
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OBJ = $(SRC:.cpp=.o)
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# ------ SETTINGS ------
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# include any MPI settings needed for the ATC library to build with
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# the same MPI library that LAMMPS is built with
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CC = g++
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CCFLAGS = -O3 -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include \
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-I../../src/STUBS
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ARCHIVE = ar
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ARCHFLAG = -rc
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DEPFLAGS = -M
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#LINK =
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#LINKFLAGS =
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USRLIB =
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SYSLIB =
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# ------ MAKE PROCEDURE ------
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lib: $(OBJ)
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$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
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@cp $(EXTRAMAKE) Makefile.lammps
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# ------ COMPILE RULES ------
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%.o:%.cpp
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$(CC) $(CCFLAGS) -c $< -o $@
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%.d:%.cpp
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$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
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# ------ DEPENDENCIES ------
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DEPENDS = $(OBJ:.o=.d)
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# ------ CLEAN ------
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clean:
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-rm -f *.d *~ $(OBJ) $(LIB)
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@ -13,7 +13,7 @@ Syntax from lib/colvars dir: python Install.py -m machine -e suffix
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specify -m and optionally -e, order does not matter
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-m = peform a clean followed by "make -f Makefile.machine"
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-m = delete all existing objects, followed by "make -f Makefile.machine"
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machine = suffix of a lib/colvars/Makefile.* or of a
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src/MAKE/MACHINES/Makefile.* file
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-e = set EXTRAMAKE variable in Makefile.machine to Makefile.lammps.suffix
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@ -21,7 +21,7 @@ specify -m and optionally -e, order does not matter
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Examples:
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make lib-colvars args="-m g++" # build COLVARS lib with GNU g++ compiler
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make lib-colvars args="-m mpi" # build COLVARS lib with default mpi compiler wrapper
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"""
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# print error message or help
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@ -122,7 +122,7 @@ for line in lines:
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fp.write(line)
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fp.close()
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# make the library via Makefile.auto
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# make the library via Makefile.auto optionally with parallel make
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try:
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import multiprocessing
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@ -132,9 +132,9 @@ except:
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print("Building lib%s.a ..." % lib)
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cmd = ["make -f Makefile.auto clean"]
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print(subprocess.check_output(cmd, shell=True).decode())
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print(subprocess.check_output(cmd, shell=True).decode('UTF-8'))
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cmd = ["make -f Makefile.auto -j%d" % n_cpus]
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print(subprocess.check_output(cmd, shell=True).decode())
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print(subprocess.check_output(cmd, shell=True).decode('UTF-8'))
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if os.path.exists("lib%s.a" % lib): print("Build was successful")
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else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
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@ -1,5 +0,0 @@
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# Settings that the LAMMPS build will import when this package library is used
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colvars_SYSINC =
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colvars_SYSLIB =
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colvars_SYSPATH =
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@ -1,31 +0,0 @@
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# -*- makefile -*- to build Colvars module with MinGW 32-bit
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EXTRAMAKE = Makefile.lammps.empty
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COLVARS_LIB = libcolvars.a
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COLVARS_OBJ_DIR = Obj_mingw64/
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CXX = i686-w64-mingw32-g++
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CXXFLAGS = -O2 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \
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-fno-rtti -fno-exceptions -finline-functions \
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-ffast-math -funroll-loops -fstrict-aliasing \
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-Wall -W -Wno-uninitialized
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AR = i686-w64-mingw32-ar
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ARFLAGS = -rscv
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SHELL = /bin/sh
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.PHONY: default clean
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default: $(COLVARS_OBJ_DIR) $(COLVARS_LIB) Makefile.lammps
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include Makefile.common
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$(COLVARS_OBJ_DIR):
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mkdir $(COLVARS_OBJ_DIR)
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clean:
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-rm -f $(COLVARS_OBJS) $(COLVARS_LIB)
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-rmdir $(COLVARS_OBJ_DIR)
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Makefile.lammps:
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-cp $(EXTRAMAKE) Makefile.lammps
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@ -1,13 +0,0 @@
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# -*- makefile -*- wrapper for non-MPI libraries
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SHELL=/bin/sh
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all:
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$(MAKE) $(MFLAGS) mingw32-cross
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-rm -f Obj_mingw32-mpi
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ln -s Obj_mingw32 Obj_mingw32-mpi
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clean:
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$(MAKE) $(MFLAGS) clean-mingw32-cross
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-rm -f Obj_mingw32-mpi
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@ -1,31 +0,0 @@
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# -*- makefile -*- to build Colvars module with MinGW 32-bit
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EXTRAMAKE = Makefile.lammps.empty
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COLVARS_LIB = libcolvars.a
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COLVARS_OBJ_DIR = Obj_mingw32/
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CXX = x86_64-w64-mingw32-g++
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CXXFLAGS = -O2 -march=core2 -mtune=core2 -mpc64 -msse2 \
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-fno-rtti -fno-exceptions -finline-functions \
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-ffast-math -funroll-loops -fstrict-aliasing \
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-Wall -W -Wno-uninitialized
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AR = x86_64-w64-mingw32-ar
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ARFLAGS = -rscv
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SHELL = /bin/sh
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.PHONY: default clean
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default: $(COLVARS_OBJ_DIR) $(COLVARS_LIB) Makefile.lammps
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include Makefile.common
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$(COLVARS_OBJ_DIR):
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mkdir $(COLVARS_OBJ_DIR)
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clean:
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-rm -f $(COLVARS_OBJS) $(COLVARS_LIB)
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-rmdir $(COLVARS_OBJ_DIR)
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Makefile.lammps:
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-cp $(EXTRAMAKE) Makefile.lammps
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@ -1,13 +0,0 @@
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# -*- makefile -*- wrapper for non-MPI libraries
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SHELL=/bin/sh
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all:
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$(MAKE) $(MFLAGS) mingw64-cross
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-rm -f Obj_mingw64-mpi
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ln -s Obj_mingw64 Obj_mingw64-mpi
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clean:
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$(MAKE) $(MFLAGS) clean-mingw64-cross
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-rm -f Obj_mingw64-mpi
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@ -0,0 +1,25 @@
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# -*- makefile -*- to build Colvars module with default MPI compiler wrapper
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EXTRAMAKE = Makefile.lammps.empty
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COLVARS_LIB = libcolvars.a
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COLVARS_OBJ_DIR =
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CXX = mpicxx
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CXXFLAGS = -O2 -g -Wall -fPIC -funroll-loops
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AR = ar
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ARFLAGS = -rscv
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SHELL = /bin/sh
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.PHONY: default clean
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default: $(COLVARS_LIB) Makefile.lammps
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include Makefile.common
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clean:
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-rm -f $(COLVARS_OBJS) $(COLVARS_LIB)
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Makefile.lammps:
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-cp $(EXTRAMAKE) Makefile.lammps
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@ -0,0 +1,25 @@
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# -*- makefile -*- to build Colvars module with GNU compiler
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EXTRAMAKE = Makefile.lammps.empty
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COLVARS_LIB = libcolvars.a
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COLVARS_OBJ_DIR =
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CXX = g++
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CXXFLAGS = -O2 -g -Wall -fPIC -funroll-loops
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AR = ar
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ARFLAGS = -rscv
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SHELL = /bin/sh
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.PHONY: default clean
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default: $(COLVARS_LIB) Makefile.lammps
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include Makefile.common
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clean:
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-rm -f $(COLVARS_OBJS) $(COLVARS_LIB)
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Makefile.lammps:
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-cp $(EXTRAMAKE) Makefile.lammps
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@ -9,12 +9,14 @@ HDF5_PATH=/usr
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INC=-I include
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AR=ar
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ARFLAGS=rc
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LIB=libch5md.a
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# need to build two libraries to not break compatibility and to support Install.py
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LIB=libh5md.a libch5md.a
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all: lib Makefile.lammps
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build:
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mkdir -p build
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build/ch5md.o: src/ch5md.c | build
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$(CC) $(INC) $(CFLAGS) -c $< -o $@
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@ -23,8 +25,11 @@ Makefile.lammps:
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.PHONY: all lib clean
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$(LIB): build/ch5md.o
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$(AR) $(ARFLAGS) $(LIB) build/ch5md.o
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libch5md.a : build/ch5md.o
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$(AR) $(ARFLAGS) $@ build/ch5md.o
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libh5md.a : build/ch5md.o
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$(AR) $(ARFLAGS) $@ build/ch5md.o
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lib: $(LIB)
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@ -1,58 +0,0 @@
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#!/usr/bin/env python
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# install.py tool to do build of the linear algebra library
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# used to automate the steps described in the README file in this dir
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import sys,commands,os
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# help message
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help = """
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Syntax from src dir: make lib-linalg args="-m machine"
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Syntax from lib dir: python Install.py -m machine
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-m = peform a clean followed by "make -f Makefile.machine"
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machine = suffix of a lib/Makefile.* file
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|
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Example:
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make lib-linalg args="-m gfortran" # build with GNU Fortran compiler
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"""
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# print error message or help
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def error(str=None):
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if not str: print help
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else: print "ERROR",str
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sys.exit()
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# parse args
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args = sys.argv[1:]
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nargs = len(args)
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if nargs == 0: error()
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machine = None
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iarg = 0
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while iarg < nargs:
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if args[iarg] == "-m":
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if iarg+2 > nargs: error()
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machine = args[iarg+1]
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iarg += 2
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else: error()
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|
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# set lib from working dir
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cwd = os.getcwd()
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lib = os.path.basename(cwd)
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|
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# make the library
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|
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print "Building lib%s.a ..." % lib
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cmd = "make -f Makefile.%s clean; make -f Makefile.%s" % (machine,machine)
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txt = commands.getoutput(cmd)
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print txt
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|
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if os.path.exists("lib%s.a" % lib): print "Build was successful"
|
||||
else: error("Build of lib/%s/lib%s.a was NOT successful" % (lib,lib))
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|
|
@ -18,10 +18,8 @@ OBJ = $(SRC:.f=.o)
|
|||
# ------ SETTINGS ------
|
||||
|
||||
FC = gfortran
|
||||
FFLAGS = -O3 -fPIC -march=native -mpc64 \
|
||||
-ffast-math -funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized -fno-second-underscore
|
||||
FFLAGS0 = -O0 -fPIC -march=native -mpc64 \
|
||||
-Wall -W -Wno-uninitialized -fno-second-underscore
|
||||
FFLAGS = -O3 -fPIC -ffast-math -fstrict-aliasing -fno-second-underscore
|
||||
FFLAGS0 = -O0 -fPIC -fno-second-underscore
|
||||
ARCHIVE = ar
|
||||
AR = ar
|
||||
ARCHFLAG = -rcs
|
||||
|
|
@ -47,7 +45,7 @@ dlamch.o: dlamch.f
|
|||
# ------ CLEAN ------
|
||||
|
||||
clean:
|
||||
-rm *.o *.mod *~ $(LIB)
|
||||
-rm -f *.o *.mod *~ $(LIB)
|
||||
|
||||
tar:
|
||||
-tar -czvf ../linalg.tar.gz $(FILES)
|
||||
|
|
|
|||
|
|
@ -1,67 +0,0 @@
|
|||
# -*- makefile -*-
|
||||
# *_________________________________________________________________________*
|
||||
# * Minimal BLAS/LAPACK Library for use by other LAMMPS packages
|
||||
|
||||
SHELL = /bin/sh
|
||||
|
||||
# ------ FILES ------
|
||||
|
||||
SRC = $(wildcard *.f)
|
||||
|
||||
FILES = $(SRC) Makefile.* README
|
||||
|
||||
# ------ DEFINITIONS ------
|
||||
|
||||
DIR = Obj_mingw32/
|
||||
LIB = $(DIR)liblinalg.a
|
||||
OBJ = $(SRC:%.f=$(DIR)%.o)
|
||||
|
||||
# ------ SETTINGS ------
|
||||
|
||||
FC = i686-w64-mingw32-gfortran
|
||||
FFLAGS = -O3 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \
|
||||
-ffast-math -funroll-loops -fstrict-aliasing -Wall -W \
|
||||
-Wno-uninitialized -fno-second-underscore
|
||||
FFLAGS0 = -O0 -march=i686 -mtune=generic -mfpmath=387 -mpc64 \
|
||||
-Wall -W -Wno-uninitialized -fno-second-underscore
|
||||
ARCHIVE = i686-w64-mingw32-ar
|
||||
AR = i686-w64-mingw32-ar
|
||||
ARCHFLAG = -rcs
|
||||
USRLIB =
|
||||
SYSLIB =
|
||||
|
||||
.PHONY: default clean tar
|
||||
|
||||
.SUFFIXES:
|
||||
.SUFFIXES: .F .f .o
|
||||
|
||||
# ------ MAKE PROCEDURE ------
|
||||
|
||||
default: $(DIR) $(LIB)
|
||||
|
||||
$(LIB): $(OBJ)
|
||||
$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
|
||||
|
||||
$(DIR):
|
||||
mkdir $(DIR)
|
||||
|
||||
# ------ COMPILE RULES ------
|
||||
|
||||
$(DIR)%.o:%.F
|
||||
$(F90) $(F90FLAGS) -c $< -o $@
|
||||
|
||||
$(DIR)%.o:%.f
|
||||
$(FC) $(FFLAGS) -c $< -o $@
|
||||
|
||||
$(DIR)dlamch.o: dlamch.f
|
||||
$(FC) $(FFLAGS0) -c $< -o $@
|
||||
|
||||
# ------ CLEAN ------
|
||||
|
||||
clean:
|
||||
-rm $(DIR)*.o $(DIR)*.mod *~ $(LIB)
|
||||
-rmdir $(DIR)
|
||||
|
||||
tar:
|
||||
-tar -czvf ../linalg.tar.gz $(FILES)
|
||||
|
||||
|
|
@ -1,13 +0,0 @@
|
|||
# -*- makefile -*- wrapper for non-MPI libraries
|
||||
|
||||
SHELL=/bin/sh
|
||||
|
||||
all:
|
||||
$(MAKE) $(MFLAGS) mingw32-cross
|
||||
-rm -f Obj_mingw32-mpi
|
||||
ln -s Obj_mingw32 Obj_mingw32-mpi
|
||||
|
||||
clean:
|
||||
$(MAKE) $(MFLAGS) clean-mingw32-cross
|
||||
-rm -f Obj_mingw32-mpi
|
||||
|
||||
|
|
@ -1,67 +0,0 @@
|
|||
# -*- makefile -*-
|
||||
# *_________________________________________________________________________*
|
||||
# * Minimal BLAS/LAPACK Library for use by other LAMMPS packages
|
||||
|
||||
SHELL = /bin/sh
|
||||
|
||||
# ------ FILES ------
|
||||
|
||||
SRC = $(wildcard *.f)
|
||||
|
||||
FILES = $(SRC) Makefile.* README
|
||||
|
||||
# ------ DEFINITIONS ------
|
||||
|
||||
DIR = Obj_mingw64/
|
||||
LIB = $(DIR)liblinalg.a
|
||||
OBJ = $(SRC:%.f=$(DIR)%.o)
|
||||
|
||||
# ------ SETTINGS ------
|
||||
|
||||
FC = x86_64-w64-mingw32-gfortran
|
||||
FFLAGS = -O3 -march=core2 -mtune=generic -msse2 -mpc64 \
|
||||
-ffast-math -funroll-loops -fstrict-aliasing -Wall -W \
|
||||
-Wno-uninitialized -fno-second-underscore
|
||||
FFLAGS0 = -O0 -march=core2 -mtune=generic -msse2 -mpc64 \
|
||||
-Wall -W -Wno-uninitialized -fno-second-underscore
|
||||
ARCHIVE = x86_64-w64-mingw32-ar
|
||||
AR = x86_64-w64-mingw32-ar
|
||||
ARCHFLAG = -rcs
|
||||
USRLIB =
|
||||
SYSLIB =
|
||||
|
||||
.PHONY: default clean tar
|
||||
|
||||
.SUFFIXES:
|
||||
.SUFFIXES: .F .f .o
|
||||
|
||||
# ------ MAKE PROCEDURE ------
|
||||
|
||||
default: $(DIR) $(LIB)
|
||||
|
||||
$(LIB): $(OBJ)
|
||||
$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
|
||||
|
||||
$(DIR):
|
||||
mkdir $(DIR)
|
||||
|
||||
# ------ COMPILE RULES ------
|
||||
|
||||
$(DIR)%.o:%.F
|
||||
$(F90) $(F90FLAGS) -c $< -o $@
|
||||
|
||||
$(DIR)%.o:%.f
|
||||
$(FC) $(FFLAGS) -c $< -o $@
|
||||
|
||||
$(DIR)dlamch.o: dlamch.f
|
||||
$(FC) $(FFLAGS0) -c $< -o $@
|
||||
|
||||
# ------ CLEAN ------
|
||||
|
||||
clean:
|
||||
-rm $(DIR)*.o $(DIR)*.mod *~ $(LIB)
|
||||
-rmdir $(DIR)
|
||||
|
||||
tar:
|
||||
-tar -czvf ../linalg.tar.gz $(FILES)
|
||||
|
||||
|
|
@ -1,13 +0,0 @@
|
|||
# -*- makefile -*- wrapper for non-MPI libraries
|
||||
|
||||
SHELL=/bin/sh
|
||||
|
||||
all:
|
||||
$(MAKE) $(MFLAGS) mingw64-cross
|
||||
-rm -f Obj_mingw64-mpi
|
||||
ln -s Obj_mingw64 Obj_mingw64-mpi
|
||||
|
||||
clean:
|
||||
$(MAKE) $(MFLAGS) clean-mingw64-cross
|
||||
-rm -f Obj_mingw64-mpi
|
||||
|
||||
|
|
@ -0,0 +1 @@
|
|||
Makefile.gfortran
|
||||
Loading…
Reference in New Issue