Merge pull request #607 from akohlmey/final-changes-for-stable (691d1b73) · Commits · 郑智淋 / lammps

lib/.gitignore

+1 −0

Original line number	Diff line number	Diff line
		Makefile.lammps
		.depend
		Makefile.auto

lib/Install.py

+19 −10

Original line number	Diff line number	Diff line
		@@ -23,8 +23,9 @@ specify -m and optionally -e, order does not matter

		Examples:

		make lib-poems args="-m g++" # build COLVARS lib with GNU g++ compiler
		make lib-meam args="-m ifort" # build MEAM lib with Intel ifort compiler
		make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
		make lib-colvars args="-m mpi" # build USER-COLVARS lib with same settings as in the mpi Makefile in src
		make lib-meam args="-m ifort" # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
		"""

		# print error message or help
		@@ -70,23 +71,31 @@ if not os.path.exists("Makefile.%s" % machine):
		lines = open("Makefile.%s" % machine,'r').readlines()
		fp = open("Makefile.auto",'w')

		has_extramake = False
		for line in lines:
		words = line.split()
		if len(words) == 3 and extraflag and \
		words[0] == "EXTRAMAKE" and words[1] == '=':
		if len(words) == 3 and words[0] == "EXTRAMAKE" and words[1] == '=':
		has_extramake = True
		if extraflag:
		line = line.replace(words[2],"Makefile.lammps.%s" % suffix)
		print >>fp,line,
		fp.write(line)

		fp.close()

		# make the library via Makefile.auto
		# make the library via Makefile.auto optionally with parallel make

		try:
		import multiprocessing
		n_cpus = multiprocessing.cpu_count()
		except:
		n_cpus = 1

		print("Building lib%s.a ..." % lib)
		cmd = "make -f Makefile.auto clean; make -f Makefile.auto"
		cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
		txt = subprocess.check_output(cmd,shell=True,stderr=subprocess.STDOUT)
		print(txt)
		print(txt.decode('UTF-8'))

		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))
		if not os.path.exists("Makefile.lammps"):
		if has_extramake and not os.path.exists("Makefile.lammps"):
		print("lib/%s/Makefile.lammps was NOT created" % lib)

lib/awpmd/Makefile.mpi

0 → 100644

+71 −0

Original line number	Diff line number	Diff line
		SHELL = /bin/sh

		# which file will be copied to Makefile.lammps

		EXTRAMAKE = Makefile.lammps.linalg

		# ------ FILES ------

		SRC = \
		ivutils/src/logexc.cpp \
		systems/interact/TCP/wpmd.cpp \
		systems/interact/TCP/wpmd_split.cpp

		INC = \
		cerf.h \
		cerf2.h \
		cerf_octave.h \
		cvector_3.h \
		lapack_inter.h \
		logexc.h \
		pairhash.h \
		refobj.h \
		tcpdefs.h \
		vector_3.h \
		wavepacket.h \
		wpmd.h \
		wpmd_split.h

		# ------ DEFINITIONS ------

		LIB = libawpmd.a
		OBJ = $(SRC:.cpp=.o)

		# ------ SETTINGS ------

		# include any MPI settings needed for the ATC library to build with
		# the same MPI library that LAMMPS is built with

		CC = mpicxx
		CCFLAGS = -O3 -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include \
		-DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1

		ARCHIVE = ar
		ARCHFLAG = -rc
		DEPFLAGS = -M
		#LINK =
		#LINKFLAGS =
		USRLIB =
		SYSLIB =

		# ------ MAKE PROCEDURE ------

		lib: $(OBJ)
		$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
		@cp $(EXTRAMAKE) Makefile.lammps

		# ------ COMPILE RULES ------

		%.o:%.cpp
		$(CC) $(CCFLAGS) -c $< -o $@
		%.d:%.cpp
		$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@

		# ------ DEPENDENCIES ------

		DEPENDS = $(OBJ:.o=.d)

		# ------ CLEAN ------

		clean:
		-rm -f .d ~ $(OBJ) $(LIB)

lib/awpmd/Makefile.mpicc

+5 −3

Original line number	Diff line number	Diff line
		@@ -36,8 +36,10 @@ OBJ = $(SRC:.cpp=.o)
		# include any MPI settings needed for the ATC library to build with
		# the same MPI library that LAMMPS is built with

		CC = mpic++
		CCFLAGS = -O -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include
		CC = mpicxx
		CCFLAGS = -O3 -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include \
		-DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1

		ARCHIVE = ar
		ARCHFLAG = -rc
		DEPFLAGS = -M
		@@ -66,4 +68,4 @@ DEPENDS = $(OBJ:.o=.d)
		# ------ CLEAN ------

		clean:
		-rm .d ~ $(OBJ) $(LIB)
		-rm -f .d ~ $(OBJ) $(LIB)

lib/awpmd/Makefile.serial

0 → 100644

+71 −0

Original line number	Diff line number	Diff line
		SHELL = /bin/sh

		# which file will be copied to Makefile.lammps

		EXTRAMAKE = Makefile.lammps.linalg

		# ------ FILES ------

		SRC = \
		ivutils/src/logexc.cpp \
		systems/interact/TCP/wpmd.cpp \
		systems/interact/TCP/wpmd_split.cpp

		INC = \
		cerf.h \
		cerf2.h \
		cerf_octave.h \
		cvector_3.h \
		lapack_inter.h \
		logexc.h \
		pairhash.h \
		refobj.h \
		tcpdefs.h \
		vector_3.h \
		wavepacket.h \
		wpmd.h \
		wpmd_split.h

		# ------ DEFINITIONS ------

		LIB = libawpmd.a
		OBJ = $(SRC:.cpp=.o)

		# ------ SETTINGS ------

		# include any MPI settings needed for the ATC library to build with
		# the same MPI library that LAMMPS is built with

		CC = g++
		CCFLAGS = -O3 -fPIC -Isystems/interact/TCP/ -Isystems/interact -Iivutils/include \
		-I../../src/STUBS

		ARCHIVE = ar
		ARCHFLAG = -rc
		DEPFLAGS = -M
		#LINK =
		#LINKFLAGS =
		USRLIB =
		SYSLIB =

		# ------ MAKE PROCEDURE ------

		lib: $(OBJ)
		$(ARCHIVE) $(ARFLAGS) $(LIB) $(OBJ)
		@cp $(EXTRAMAKE) Makefile.lammps

		# ------ COMPILE RULES ------

		%.o:%.cpp
		$(CC) $(CCFLAGS) -c $< -o $@
		%.d:%.cpp
		$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@

		# ------ DEPENDENCIES ------

		DEPENDS = $(OBJ:.o=.d)

		# ------ CLEAN ------

		clean:
		-rm -f .d ~ $(OBJ) $(LIB)

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