Upfated Makefile.foo inside lib/qmmm (82b57bd3) · Commits · 郑智淋 / lammps

lib/qmmm/Makefile.gfortran

+12 −4

Original line number	Diff line number	Diff line
		@@ -3,13 +3,13 @@
		# this file will be copied to Makefile.lammps
		EXTRAMAKE = Makefile.lammps.empty

		# top level directory of Quantum ESPRESSO 5.4.1 or later
		# top level directory of Quantum ESPRESSO 6.4 or later
		QETOPDIR=$(HOME)/compile/espresso

		# import compiler settings from Quantum ESPRESSO
		sinclude $(QETOPDIR)/make.sys
		sinclude $(QETOPDIR)/make.inc

		# FLAGS for c++ OpenMPI 1.8.8 or later when QE was compiled with GNU Fortran 4.x
		# FLAGS for c++ OpenMPI 3.x.x when QE was compiled with GNU Fortran 6.x or 7.x
		MPICXX=mpicxx
		MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\
		-I../../src -I$(QETOPDIR)/COUPLE/include
		@@ -24,13 +24,21 @@ $(QETOPDIR)/Modules/libqemod.a
		# part 2: lo-level libraries for all of Q-E
		LIBOBJS = \
		$(QETOPDIR)/FFTXlib/libqefft.a \
		$(QETOPDIR)/dft-d3/libdftd3qe.a \
		$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \
		$(QETOPDIR)/KS_Solvers/CG/libcg.a \
		$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \
		$(QETOPDIR)/UtilXlib/libutil.a \
		$(QETOPDIR)/LAXlib/libqela.a \
		$(QETOPDIR)/clib/clib.a \
		$(QETOPDIR)/iotk/src/libiotk.a
		# foxlibs

		LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -L${LAPACK_LIB} -L${BLAS_LIB} -llapack -lblas

		# part 3: add-on libraries and main library for LAMMPS
		sinclude ../../src/Makefile.package
		LAMMPSCFG = openmpi-omp
		LAMMPSCFG = mpi
		LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a

		# part 4: local QM/MM library and progams

lib/qmmm/Makefile.ifort

+17 −7

Original line number	Diff line number	Diff line
		@@ -3,17 +3,20 @@
		# this file will be copied to Makefile.lammps
		EXTRAMAKE = Makefile.lammps.empty

		# top level directory of Quantum ESPRESSO 5.4.1 or later
		# top level directory of Quantum ESPRESSO 6.4444 or later
		QETOPDIR=$(HOME)/compile/espresso

		# import compiler settings from Quantum ESPRESSO
		sinclude $(QETOPDIR)/make.sys
		sinclude $(QETOPDIR)/make.inc

		# FLAGS for c++ with IntelMPI when QE was compiled with Intel Fortran
		MPICXX=icpc
		MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g -fPIC\
		-I../../src -I$(QETOPDIR)/COUPLE/include -I${INTELMPI_HOME}/include64
		MPILIBS=-openmp -L${INTELMPI_HOME}/lib64 -lz -lifcore -L$(I_MPI_ROOT)/lib64 -lmpi -lmpiif

		MPICXX=mpiicpc
		MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -DFC_ABORT_ARG -O2 -Wall -g -fPIC -I${INTEL_HOME}/include -I${INTELMPI_HOME}/include64 \
		-I../../src -I$(QETOPDIR)/COUPLE/include -I$(QETOPDIR)/LAXlib -I$(QETOPDIR)/UtilXlib -I$(QETOPDIR)/FoX/finclude -tbb

		MPILIBS=-qopenmp -L${INTELMPI_HOME}/lib64 -lz -lifcore -lifport -L$(I_MPI_ROOT)/lib64 -lmpi -lmpifort


		# location of required libraries
		# part 1: hi-level libraries for building pw.x
		@@ -24,13 +27,20 @@ $(QETOPDIR)/Modules/libqemod.a
		# part 2: lo-level libraries for all of Q-E
		LIBOBJS = \
		$(QETOPDIR)/FFTXlib/libqefft.a \
		$(QETOPDIR)/dft-d3/libdftd3qe.a \
		$(QETOPDIR)/KS_Solvers/PPCG/libppcg.a \
		$(QETOPDIR)/KS_Solvers/CG/libcg.a \
		$(QETOPDIR)/KS_Solvers/Davidson/libdavid.a \
		$(QETOPDIR)/UtilXlib/libutil.a \
		$(QETOPDIR)/LAXlib/libqela.a \
		$(QETOPDIR)/clib/clib.a \
		$(QETOPDIR)/iotk/src/libiotk.a
		# foxlibs

		LIBS += -L${QETOPDIR}/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -mkl -ltbbmalloc
		# part 3: add-on libraries and main library for LAMMPS
		sinclude ../../src/Makefile.package
		LAMMPSCFG = galileo-omp
		LAMMPSCFG =intel_cpu
		LAMMPSLIB = ../../src/liblammps_$(LAMMPSCFG).a

		# part 4: local QM/MM library and progams

lib/qmmm/README

+1 −6

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		@@ -70,12 +70,7 @@ to confirm that the classical part of the code is set up correctly.

		Step 3)
		Build a standalone pw.x executable in the Quantum ESPRESSO directory
		and also make the "couple" target. At the time of this writing
		(July 2016) you have to download a QE snapshot (revision 12611)
		from the SVN repository, since no official release with the
		completed QM/MM support code has been made available yet. The current
		plan is to have a usable QM/MM interface released with the next
		Quantum ESPRESSO release version 6.0. Building the standalone pw.x
		and also make the "couple" target. Building the standalone pw.x
		binary is also needed to confirm that corresponding QM input is
		working correctly and to run test calculations on QM atoms only.

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