updated to support ScaFaCoS 1.0.1 (fc93a79f) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+3 −2

Original line number	Diff line number	Diff line
		@@ -360,8 +360,8 @@ if(PKG_USER-SCAFACOS)
		if(DOWNLOAD_SCAFACOS)
		include(ExternalProject)
		ExternalProject_Add(scafacos_build
		URL https://github.com/scafacos/scafacos/releases/download/v1.0.0/scafacos-1.0.0.tar.gz
		URL_MD5 c75d75d8a4cb9757faddb8b205a2b20f
		URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
		URL_MD5 bd46d74e3296bd8a444d731bb10c1738
		CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
		--disable-doc
		--enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
		@@ -389,6 +389,7 @@ if(PKG_USER-SCAFACOS)
		list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_near.a)
		list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_gridsort.a)
		list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_resort.a)
		list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a)
		list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_common.a)
		list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pnfft.a)
		list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pfft.a)

+3 −3

Original line number	Diff line number	Diff line
		@@ -29,8 +29,8 @@ make lib-scafacos args="-p $HOME/scafacos" # use existing Scafacos installation

		# settings

		version = "scafacos-1.0.0"
		url = "https://github.com/scafacos/scafacos/releases/download/v1.0.0/scafacos-1.0.0.tar.gz"
		version = "scafacos-1.0.1"
		url = "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz"
		#url = "https://gigamove.rz.rwth-aachen.de/d/id/CTzyApN76MXMJ6/dd/100" % version

		# print error message or help
		@@ -147,7 +147,7 @@ if buildflag:

		if buildflag:
		print("Building Scafacos ...")
		cmd = 'cd "%s"; CC=mpicc FC=mpif90 CXX=mpicxx ./configure --prefix="`pwd`/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald > log.txt; make -j; make install' % homedir
		cmd = 'cd "%s"; ./configure --prefix="`pwd`/build" --disable-doc --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m --with-internal-fftw --with-internal-pfft --with-internal-pnfft CC=mpicc FC=mpif90 CXX=mpicxx F77= > log.txt; make -j; make install' % homedir
		txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
		print(txt.decode('UTF-8'))

+22 −0

Original line number	Diff line number	Diff line
		@@ -150,6 +150,17 @@ void Scafacos::init()
		fcs_fmm_set_internal_tuning(fcs,FCS_FMM_HOMOGENOUS_SYSTEM);
		}

		// for the FMM at least one particle is required per process
		if (strcmp(method,"fmm") == 0)
		{
		int empty = (nlocal==0)?1:0;
		MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);
		if (empty > 0)
		fcs_set_redistribute(fcs,1);
		else
		fcs_set_redistribute(fcs,0);
		}

		result = fcs_tune(fcs,nlocal,&x[0][0],q);
		check_result(result);
		// more useful here, since the parameters should be tuned now
		@@ -172,6 +183,17 @@ void Scafacos::compute(int eflag, int vflag)

		const double qscale = qqrd2e;

		// for the FMM at least one particle is required per process
		if (strcmp(method,"fmm"))
		{
		int empty = (nlocal==0)?1:0;
		MPI_Allreduce(MPI_IN_PLACE,&empty,1,MPI_INT,MPI_SUM,world);
		if (empty > 0)
		fcs_set_redistribute(fcs,1);
		else
		fcs_set_redistribute(fcs,0);
		}

		if (eflag \|\| vflag) ev_setup(eflag,vflag);
		else
		{