forked from lijiext/lammps
68 lines
1.8 KiB
Makefile
68 lines
1.8 KiB
Makefile
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# -*- Makefile -*- for coupling LAMMPS to PWscf for QM/MM molecular dynamics
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# this file will be copied to Makefile.lammps
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EXTRAMAKE = Makefile.lammps.empty
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# top level directory of Quantum ESPRESSO 5.1 or later
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QETOPDIR=$(HOME)/compile/espresso
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# import compiler settings from Quantum ESPRESSO
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sinclude $(QETOPDIR)/make.sys
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# FLAGS for c++ OpenMPI when QE was compiled with GNU Fortran 4.x
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MPICXX=mpicxx
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MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g \
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-I../../src -I$(QETOPDIR)/COUPLE/include
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MPILIBS=-fopenmp -lgfortran -ldl -ljpeg -lmpi_f77 -lmpi
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# location of required libraries
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# part 1: hi-level libraries for building pw.x
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PWOBJS = \
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$(QETOPDIR)/COUPLE/src/libqecouple.a \
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$(QETOPDIR)/PW/src/libpw.a \
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$(QETOPDIR)/Modules/libqemod.a
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# part 2: lo-level libraries for all of Q-E
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LIBOBJS = \
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$(QETOPDIR)/flib/ptools.a \
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$(QETOPDIR)/flib/flib.a \
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$(QETOPDIR)/clib/clib.a \
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$(QETOPDIR)/iotk/src/libiotk.a
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# part 3: add-on libraries and main library for LAMMPS
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sinclude ../../src/Makefile.package
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LAMMPSCFG = openmpi-omp
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LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a
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# part 4: local QM/MM library and progams
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SRC=pwqmmm.c libqmmm.c
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OBJ=$(SRC:%.c=%.o)
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default: libqmmm.a
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all : tldeps libqmmm.a pwqmmm.x
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pwqmmm.x : pwqmmm.o $(OBJ) $(PWOBJS) $(LIBOBJS) $(LAMMPSLIB)
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$(MPICXX) $(LDFLAGS) -o $@ $^ $(PKG_PATH) $(PKG_LIB) $(MPILIBS) $(LIBS)
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libqmmm.a: libqmmm.o
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$(AR) $(ARFLAGS) $@ $^
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@cp $(EXTRAMAKE) Makefile.lammps
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%.o: %.c
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$(MPICXX) -c $(LAMMPSFLAGS) $(MPICXXFLAGS) $< -o $@
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tldeps:
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( cd $(QETOPDIR) ; $(MAKE) $(MFLAGS) couple || exit 1)
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$(MAKE) -C ../../src $(MFLAGS) makelib
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$(MAKE) -C ../../src $(MFLAGS) $(LAMMPSCFG)
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$(MAKE) -C ../../src $(MFLAGS) -f Makefile.lib $(LAMMPSCFG)
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clean :
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- /bin/rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L
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# explicit dependencies
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pwqmmm.o: pwqmmm.c libqmmm.h
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libqmmm.o: libqmmm.c libqmmm.h
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